2002年 第19卷 第Suppl期
2002, 19(Suppl): 1-3.
doi: 10.11804/NuclPhysRev.19.S1.001
摘要:
在QCISD/6 3 1 1G 水平上研究了B+ 4 分子的各种稳定构型 .首先通过从头计算优化出可能的稳定构型 ,再通过振动频率的计算判断所得构型是局部极小或鞍点 .同时讨论了Jahn Teller效应 .通过比较发现从头计算得到的各种构型与群论的结果一致 ,并得出一些文献中报道的构型实际上是鞍点 .首次报道了非平面的C2v构型.An ab initio study is made of the Jahn Teller distortion of the B + 4 molecule using quadratic configuration interaction with all single and double substitutions (QCISD) and 6 311G * basis set. For this cation, the D 2h (rectangle and rhombus), D 4h , C 2v (planar and non planar), D ∞h structure are full optimized and analyzed using energies, bond lengths and angles, harmonic frequencies and group theory. The present results predict a new stationary point structure of...
在QCISD/6 3 1 1G 水平上研究了B+ 4 分子的各种稳定构型 .首先通过从头计算优化出可能的稳定构型 ,再通过振动频率的计算判断所得构型是局部极小或鞍点 .同时讨论了Jahn Teller效应 .通过比较发现从头计算得到的各种构型与群论的结果一致 ,并得出一些文献中报道的构型实际上是鞍点 .首次报道了非平面的C2v构型.An ab initio study is made of the Jahn Teller distortion of the B + 4 molecule using quadratic configuration interaction with all single and double substitutions (QCISD) and 6 311G * basis set. For this cation, the D 2h (rectangle and rhombus), D 4h , C 2v (planar and non planar), D ∞h structure are full optimized and analyzed using energies, bond lengths and angles, harmonic frequencies and group theory. The present results predict a new stationary point structure of...
2002, 19(Suppl): 4-6.
doi: 10.11804/NuclPhysRev.19.S1.004
摘要:
用密度泛函B3LYP方法研究了UH+ ,UH2 + 和UH3 + 分子离子的势能函数 .UH+ 具有稳定极小点 ,UH2 + 是具有极大和极小的“能量阱”分子离子 ,UH3 + 不能稳定存在 .同时由势能函数导出了UH+ 和UH2 + 的力学性质和光谱数据.The theoretical study on UH n+ (n=1, 2, 3) ions using density functi onal method shows that UH + (x 5 Σ) is stable, and UH 3+ (x 5 Σ) ion is unstable. While the potential energy curve of UH 2+ (x 4 Σ) has both minimum and maximum, which is so-called the "energy trapped" molecules. This sort of potential maximum is chiefly due to Co ulomb repulsion. The perturbation effect of ionic charges has been proposed to e xplain why the maximum can exist for diatomic...
用密度泛函B3LYP方法研究了UH+ ,UH2 + 和UH3 + 分子离子的势能函数 .UH+ 具有稳定极小点 ,UH2 + 是具有极大和极小的“能量阱”分子离子 ,UH3 + 不能稳定存在 .同时由势能函数导出了UH+ 和UH2 + 的力学性质和光谱数据.The theoretical study on UH n+ (n=1, 2, 3) ions using density functi onal method shows that UH + (x 5 Σ) is stable, and UH 3+ (x 5 Σ) ion is unstable. While the potential energy curve of UH 2+ (x 4 Σ) has both minimum and maximum, which is so-called the "energy trapped" molecules. This sort of potential maximum is chiefly due to Co ulomb repulsion. The perturbation effect of ionic charges has been proposed to e xplain why the maximum can exist for diatomic...
2002, 19(Suppl): 7-9.
doi: 10.11804/NuclPhysRev.19.S1.007
摘要:
在高电离态类氢离子的新势函数模型下 ,电子近核区域运动的相对论效应、有限核效应、量子电动力学 (QED)等效应已被电离度效应所取代 .利用包含电离度效应的类氢离子波函数 ,系统研究了电离度效应对重类氢离子电偶极跃迁概率的影响 .发现电离度效应使类氢He+ 9至Pm+ 60 离子的跃迁概率相对增加 3 .5 5 %—1 0 .3 8% .这有利于实验研究者估价自己测量到的原子或离子状态的正确性. In this paper, by means of using the wavefunction taking th e ionicity effect into account of hydrogenlike ions, the influence of the ionicity effect on the transition probabilities of heavy hydrogenlike ions is systematic ally studied under a new model of potential function of hydrogenlike ions. It is found that the relative increase of the transition problbilities is from 3.55 t o 10.38 percent for the ions from Ne +9 to Pm +60 because of the ionic ity effect.
在高电离态类氢离子的新势函数模型下 ,电子近核区域运动的相对论效应、有限核效应、量子电动力学 (QED)等效应已被电离度效应所取代 .利用包含电离度效应的类氢离子波函数 ,系统研究了电离度效应对重类氢离子电偶极跃迁概率的影响 .发现电离度效应使类氢He+ 9至Pm+ 60 离子的跃迁概率相对增加 3 .5 5 %—1 0 .3 8% .这有利于实验研究者估价自己测量到的原子或离子状态的正确性. In this paper, by means of using the wavefunction taking th e ionicity effect into account of hydrogenlike ions, the influence of the ionicity effect on the transition probabilities of heavy hydrogenlike ions is systematic ally studied under a new model of potential function of hydrogenlike ions. It is found that the relative increase of the transition problbilities is from 3.55 t o 10.38 percent for the ions from Ne +9 to Pm +60 because of the ionic ity effect.
2002, 19(Suppl): 10-12.
doi: 10.11804/NuclPhysRev.19.S1.010
摘要:
通过轨道电子密度分布研究生物有机分子构像 ,可获得区别于现有研究手段所能得到的结果。对基于 (e,2e)散射实验的电子动量谱学作为一种生物有机分子构像分析的方法进行了探讨。 The electron momentum spectroscopy (EMS) technique is a powerful tool to inspect molecular electronic structure,and this experimental orbital imaging is in mome ntum space rather than the more familiar position space.Both the one-electron bi nding energies and momentum distributions consistently image the distortions and topological changes that molecular orbitals undergo due to torsion of the carbo n backbone,and thereby exhibit variations that can be traced experimentally.....
通过轨道电子密度分布研究生物有机分子构像 ,可获得区别于现有研究手段所能得到的结果。对基于 (e,2e)散射实验的电子动量谱学作为一种生物有机分子构像分析的方法进行了探讨。 The electron momentum spectroscopy (EMS) technique is a powerful tool to inspect molecular electronic structure,and this experimental orbital imaging is in mome ntum space rather than the more familiar position space.Both the one-electron bi nding energies and momentum distributions consistently image the distortions and topological changes that molecular orbitals undergo due to torsion of the carbo n backbone,and thereby exhibit variations that can be traced experimentally.....
2002, 19(Suppl): 13-16.
doi: 10.11804/NuclPhysRev.19.S1.013
摘要:
采用密度泛函B3LYP方法计算给出了系元素Pu的氢化物PuH(X8Σ-)基态分子结构与光谱数据 ,以及Murrell sorbie势能函数 .对于PuH2 分子的计算表明 ,其基态为C2v结构 ,电子状态为X7B1,计算同时也给出了平衡结构和光谱数据 ,并拟合得到其全空间多体展式解析势能函数.The molecular structure and spectrum for plutonium hydrides PuH and PuH 2 have been worked out with the B3LYP/SDD method. The Murrel- Sorbie function for PuH and Many Body expanded potential energy function are als o fitted to the calculations.
采用密度泛函B3LYP方法计算给出了系元素Pu的氢化物PuH(X8Σ-)基态分子结构与光谱数据 ,以及Murrell sorbie势能函数 .对于PuH2 分子的计算表明 ,其基态为C2v结构 ,电子状态为X7B1,计算同时也给出了平衡结构和光谱数据 ,并拟合得到其全空间多体展式解析势能函数.The molecular structure and spectrum for plutonium hydrides PuH and PuH 2 have been worked out with the B3LYP/SDD method. The Murrel- Sorbie function for PuH and Many Body expanded potential energy function are als o fitted to the calculations.
2002, 19(Suppl): 17-19.
doi: 10.11804/NuclPhysRev.19.S1.017
摘要:
描述了用于高电离态原子光谱和能级寿命测量的计算机自动测量控制系统 .介绍了系统的工作原理、总体设计 ,给出了实验结果.A control system used in beam foil spectroscopy and lifetim e measurement is developed. The system can be used to measure the spectra and li fetime of highly charged ions. The design philosophy and the result of the test experiments are described in this paper.
描述了用于高电离态原子光谱和能级寿命测量的计算机自动测量控制系统 .介绍了系统的工作原理、总体设计 ,给出了实验结果.A control system used in beam foil spectroscopy and lifetim e measurement is developed. The system can be used to measure the spectra and li fetime of highly charged ions. The design philosophy and the result of the test experiments are described in this paper.
2002, 19(Suppl): 20-22.
doi: 10.11804/NuclPhysRev.19.S1.020
摘要:
通过Ar(e,3e)五重微分截面 3维图的理论与实验比较发现 ,在低能电子入射的情况下 ,理论与实验存在较大的偏差.
通过Ar(e,3e)五重微分截面 3维图的理论与实验比较发现 ,在低能电子入射的情况下 ,理论与实验存在较大的偏差.
2002, 19(Suppl): 23-25.
doi: 10.11804/NuclPhysRev.19.S1.023
摘要:
用自旋平均静态交换势下的三体扭曲波波恩近似计算了d轨道电子 (Ag+ (4d10 ) )在共面非对称几何条件下的三重微分截面 ,结果表明在高入射能的条件下 ,随散射电子角度θa的增加 ,bina ry峰和recoil峰分裂的个数都会增加 ,电子的电离振幅会随之下降 ,d电子的三重微分截面比s,p电子的复杂.The three-body distorted-wave Born approximations with sp in-averaged static exchange potential have been used to calculate the electron-impact triple-differential ionization cross sections(TDCS) of 4d orbital (Ag + (4d 10 )) in coplanar asymmetric geometry. At high incident energy(E o =1 000 eV), ionization amplitude of Ag + decreases with increase of scattered angle(θ a )and the shape of the binary peak and recoil peak is more complicated than s- and p-electron: binary...
用自旋平均静态交换势下的三体扭曲波波恩近似计算了d轨道电子 (Ag+ (4d10 ) )在共面非对称几何条件下的三重微分截面 ,结果表明在高入射能的条件下 ,随散射电子角度θa的增加 ,bina ry峰和recoil峰分裂的个数都会增加 ,电子的电离振幅会随之下降 ,d电子的三重微分截面比s,p电子的复杂.The three-body distorted-wave Born approximations with sp in-averaged static exchange potential have been used to calculate the electron-impact triple-differential ionization cross sections(TDCS) of 4d orbital (Ag + (4d 10 )) in coplanar asymmetric geometry. At high incident energy(E o =1 000 eV), ionization amplitude of Ag + decreases with increase of scattered angle(θ a )and the shape of the binary peak and recoil peak is more complicated than s- and p-electron: binary...
2002, 19(Suppl): 26-28.
doi: 10.11804/NuclPhysRev.19.S1.026
摘要:
利用电子动量谱仪测量了一氟三氯甲烷外价壳层的电离能谱和电子动量分布 ,并与B3LYP/6-3 1G的计算结果进行了比较.The electron valence orbital momentum densities of fluorotrichloromethane CFCl 3 have been measured by binary (e, 2e) electron mementum spectroscopy. Impact energy of 1 200 eV plus binding energy and symmetric non-coplanar geometry are employed. The experimental momentum profiles of 3a 1 orbitals are compared with B3LYP calculations using 6-31G basics sets.
利用电子动量谱仪测量了一氟三氯甲烷外价壳层的电离能谱和电子动量分布 ,并与B3LYP/6-3 1G的计算结果进行了比较.The electron valence orbital momentum densities of fluorotrichloromethane CFCl 3 have been measured by binary (e, 2e) electron mementum spectroscopy. Impact energy of 1 200 eV plus binding energy and symmetric non-coplanar geometry are employed. The experimental momentum profiles of 3a 1 orbitals are compared with B3LYP calculations using 6-31G basics sets.
2002, 19(Suppl): 29-32.
doi: 10.11804/NuclPhysRev.19.S1.029
摘要:
一个原子与一个同核双原子分子反应碰撞的过渡态构型是线型的,计算了平衡临界键长的统计分布函数及其平均值、反应活化能和反应速率常数 ,理论结果与实验值相符. The transition state constructions of the atom-diatomic molecule reaction collision are linear or non-linear shapes. In the present paper, only linear constructions are considered. The statistical distribution function and the mean values of critical bond length, reaction energy and so on have been calculated. The theoretical results agree well with the experimental ones.
一个原子与一个同核双原子分子反应碰撞的过渡态构型是线型的,计算了平衡临界键长的统计分布函数及其平均值、反应活化能和反应速率常数 ,理论结果与实验值相符. The transition state constructions of the atom-diatomic molecule reaction collision are linear or non-linear shapes. In the present paper, only linear constructions are considered. The statistical distribution function and the mean values of critical bond length, reaction energy and so on have been calculated. The theoretical results agree well with the experimental ones.
2002, 19(Suppl): 33-35.
doi: 10.11804/NuclPhysRev.19.S1.033
摘要:
利用微扰理论对多模激光场中电子 原子散射进行了初步研究 .在激光场的极化方向平行于入射电子方向这种特殊的散射模式下 ,计算得到了电子 原子微分散射截面与激光场的相移、交换光子数之间的关系 .结论和其它相关理论是一致的.Electron scattering from atom in multi-chromatic laser fie ld is investigated by employing the perturbation theory. The relations of differen tial cross sections of e-atom scattering, phase and commucative photon are obta ined in a special scattering geometry(the incident electron beam is parallel to the polarization direction of the laser field). Our results are consistent with other correlative theories.
利用微扰理论对多模激光场中电子 原子散射进行了初步研究 .在激光场的极化方向平行于入射电子方向这种特殊的散射模式下 ,计算得到了电子 原子微分散射截面与激光场的相移、交换光子数之间的关系 .结论和其它相关理论是一致的.Electron scattering from atom in multi-chromatic laser fie ld is investigated by employing the perturbation theory. The relations of differen tial cross sections of e-atom scattering, phase and commucative photon are obta ined in a special scattering geometry(the incident electron beam is parallel to the polarization direction of the laser field). Our results are consistent with other correlative theories.
2002, 19(Suppl): 36-39.
doi: 10.11804/NuclPhysRev.19.S1.036
摘要:
研究了Rb(5 2 P3 /2 ) +Rb(5S) +nhν→Rb(72 DJ) +Rb(5S) +(n-1 )hν过程 ,激光频率ν调到Rb7D3 /2 →5P3 /2 跃迁谱线的两翼 2 0— 1 0 0cm-1,测量了精细结构谱线强度分支比I(7D3 /2 →5P1/2 ) /I(7D5/2 → 5P3 /2 ) .实验表明 ,原子相互作用势和非绝热效应在离解动力学中起关键作用. An experimental study of the process Rb(5 2 P 3/ 2 )+Rb(5S)+nhν→Rb(7 2 D J )+Rb(5S)+ (n-1)hν is reported, where nhν represents a radiation field of n photons hav ing frequency ν. The frequency ν is tuned in the wings of the Rb7D 3/2 →5P 3/2 transition. The branching ratio of I(7D 3/ 2 →5P 1/2 /I(7D 5/2 →5P 1/2 ) has been measured. The measurements show the interatomic potentials and nonadiabatic effects take important roles in the dissociation dynamics.
研究了Rb(5 2 P3 /2 ) +Rb(5S) +nhν→Rb(72 DJ) +Rb(5S) +(n-1 )hν过程 ,激光频率ν调到Rb7D3 /2 →5P3 /2 跃迁谱线的两翼 2 0— 1 0 0cm-1,测量了精细结构谱线强度分支比I(7D3 /2 →5P1/2 ) /I(7D5/2 → 5P3 /2 ) .实验表明 ,原子相互作用势和非绝热效应在离解动力学中起关键作用. An experimental study of the process Rb(5 2 P 3/ 2 )+Rb(5S)+nhν→Rb(7 2 D J )+Rb(5S)+ (n-1)hν is reported, where nhν represents a radiation field of n photons hav ing frequency ν. The frequency ν is tuned in the wings of the Rb7D 3/2 →5P 3/2 transition. The branching ratio of I(7D 3/ 2 →5P 1/2 /I(7D 5/2 →5P 1/2 ) has been measured. The measurements show the interatomic potentials and nonadiabatic effects take important roles in the dissociation dynamics.
2002, 19(Suppl): 40-42.
doi: 10.11804/NuclPhysRev.19.S1.040
摘要:
在入射电子能量 2 .5keV、角度 1°— 8°条件下测量了氪的价壳层偶极允许跃迁 4p6(1S0 )→4p55s[3 /2 ]1,4p55s′[1 /2 ]1,以及偶极禁戒跃迁 4p6(1S0 )→ 4p55p的绝对广义振子强度 ,并与前人的实验和理论结果进行了比较。The absolute generalized oscillator strengths of 4p 6( 1S 0) → 4p 55s\ 1, 4p 55s′\ 1 transitions and 4p 6( 1S 0) → 4p 55p\ 2,3 \ 1,2 \ 0 dipole-forbidden transition in Krypton are determined by angle-res olved electron-energy-loss spectrometer at an incident electron energy of 2500 eV and scattering angles from 1°to 8°. These results are compared with other experimental and theoretical results.
在入射电子能量 2 .5keV、角度 1°— 8°条件下测量了氪的价壳层偶极允许跃迁 4p6(1S0 )→4p55s[3 /2 ]1,4p55s′[1 /2 ]1,以及偶极禁戒跃迁 4p6(1S0 )→ 4p55p的绝对广义振子强度 ,并与前人的实验和理论结果进行了比较。The absolute generalized oscillator strengths of 4p 6( 1S 0) → 4p 55s\ 1, 4p 55s′\ 1 transitions and 4p 6( 1S 0) → 4p 55p\ 2,3 \ 1,2 \ 0 dipole-forbidden transition in Krypton are determined by angle-res olved electron-energy-loss spectrometer at an incident electron energy of 2500 eV and scattering angles from 1°to 8°. These results are compared with other experimental and theoretical results.
2002, 19(Suppl): 43-45.
doi: 10.11804/NuclPhysRev.19.S1.043
摘要:
用高分辨快电子能量损失谱方法研究了Kr原子 4s内价壳层自电离区的光学振子强度 ,说明了以前几家实验存在差异的原因 ,并首次得到了 3d内壳层激发的绝对光学振子强度. Optical oscillator strengths of Krypton in the 4s autoi on ization energy region are obtained by using a high resolution fast electron energy loss spectrometer. Some discrepancies among previous papers are discussed . In addition, absolute optical oscillator strengths for the 3d inner-shell excitations are measured for the first time.
用高分辨快电子能量损失谱方法研究了Kr原子 4s内价壳层自电离区的光学振子强度 ,说明了以前几家实验存在差异的原因 ,并首次得到了 3d内壳层激发的绝对光学振子强度. Optical oscillator strengths of Krypton in the 4s autoi on ization energy region are obtained by using a high resolution fast electron energy loss spectrometer. Some discrepancies among previous papers are discussed . In addition, absolute optical oscillator strengths for the 3d inner-shell excitations are measured for the first time.
2002, 19(Suppl): 46-48.
doi: 10.11804/NuclPhysRev.19.S1.046
摘要:
在 1 2 0 0eV入射能量下测量了F2 2分子轨道 6a′,4a″和 3a″的电子动量谱 ,并与用Hartree Fock和密度泛函方法选取不同基组的理论计算结果进行了比较.At impact energy of 1 200 eV plus binding energy and symmet ri c non-coplanar geometry, the electron momentum spectra of chlorodifluoromet hane′s outer valence orbitals of 6a′, 4a″ and 3a″ have been meas ured by binary (e, 2e) electron momentum spectroscopy. The experimental momentum profiles for the different orbitals are compared with Hartree-Fock (HF) and de nsity functional theory (DFT) calculations using different-sized basis sets.
在 1 2 0 0eV入射能量下测量了F2 2分子轨道 6a′,4a″和 3a″的电子动量谱 ,并与用Hartree Fock和密度泛函方法选取不同基组的理论计算结果进行了比较.At impact energy of 1 200 eV plus binding energy and symmet ri c non-coplanar geometry, the electron momentum spectra of chlorodifluoromet hane′s outer valence orbitals of 6a′, 4a″ and 3a″ have been meas ured by binary (e, 2e) electron momentum spectroscopy. The experimental momentum profiles for the different orbitals are compared with Hartree-Fock (HF) and de nsity functional theory (DFT) calculations using different-sized basis sets.
2002, 19(Suppl): 49-50.
doi: 10.11804/NuclPhysRev.19.S1.049
摘要:
用高分辨快电子能量损失谱方法 ,在入射电子能量 2 .5keV、激发能范围 8—88eV、动量转移范围 0 .0 5 6— 3 .5 6ato.unit的条件下 ,测量了氪的贝特面 ,并进一步分析了贝特面的特性.
用高分辨快电子能量损失谱方法 ,在入射电子能量 2 .5keV、激发能范围 8—88eV、动量转移范围 0 .0 5 6— 3 .5 6ato.unit的条件下 ,测量了氪的贝特面 ,并进一步分析了贝特面的特性.
2002, 19(Suppl): 51-54.
doi: 10.11804/NuclPhysRev.19.S1.051
摘要:
利用相对论修正扭曲波玻恩近似 ,计算了类钠离子Ti11+ 和Cr13 + 的电子碰撞直接电离 ,激发自电离和共振激发双自电离截面 .理论数据与实验结果在整个能区内很好符合 .共振激发双自电离截面对总截面的贡献约为 2 0 %— 3 0 % ,对速率系数的影响较大 ,不可忽略.Using semirelativistic distorted-wave Born approximation m et hod, we have calculated direct ionization (DI), excitation autoionization (E A) and resonant excitation double- autoionization (REDA) cross sections of Na- like ions Ti 11+ and Cr 13+ . There is a good agreement between theore tical results and experimental data in magnitude over the entire energy region. REDA processes contribute about 20%-30% to the total ionization cross section a nd cannot be neglected...
利用相对论修正扭曲波玻恩近似 ,计算了类钠离子Ti11+ 和Cr13 + 的电子碰撞直接电离 ,激发自电离和共振激发双自电离截面 .理论数据与实验结果在整个能区内很好符合 .共振激发双自电离截面对总截面的贡献约为 2 0 %— 3 0 % ,对速率系数的影响较大 ,不可忽略.Using semirelativistic distorted-wave Born approximation m et hod, we have calculated direct ionization (DI), excitation autoionization (E A) and resonant excitation double- autoionization (REDA) cross sections of Na- like ions Ti 11+ and Cr 13+ . There is a good agreement between theore tical results and experimental data in magnitude over the entire energy region. REDA processes contribute about 20%-30% to the total ionization cross section a nd cannot be neglected...
2002, 19(Suppl): 55-58.
doi: 10.11804/NuclPhysRev.19.S1.055
摘要:
利用扭曲波Born交换近似方法 ,系统地计算了Ar的类氢到类钠离子的电子碰撞电离截面和速率系数.同时使用精度高的拟合公式对直接电离截面、激发截面、总激发自电离截面和速率系数进行了拟合,以满足实际应用的需要.A distorted-wave Born exchange (DWBE) approximation includ in g relativistic correction is used to calculate the electron-impact ionization cross sections and rate coefficients for the highly charged argon ions: Ar 7+ , Ar 8+ , ... , Ar 17+ . The comparison of the calculated results wit h the experimental data and other theoretical calculations shows that the DWBE method is valid for these ions. The calculated results for direct ionization cro ss sections and excitation ...
利用扭曲波Born交换近似方法 ,系统地计算了Ar的类氢到类钠离子的电子碰撞电离截面和速率系数.同时使用精度高的拟合公式对直接电离截面、激发截面、总激发自电离截面和速率系数进行了拟合,以满足实际应用的需要.A distorted-wave Born exchange (DWBE) approximation includ in g relativistic correction is used to calculate the electron-impact ionization cross sections and rate coefficients for the highly charged argon ions: Ar 7+ , Ar 8+ , ... , Ar 17+ . The comparison of the calculated results wit h the experimental data and other theoretical calculations shows that the DWBE method is valid for these ions. The calculated results for direct ionization cro ss sections and excitation ...
2002, 19(Suppl): 59-61.
doi: 10.11804/NuclPhysRev.19.S1.059
摘要:
采用非相对论量子计算方法计算了电子与高电荷态离子碰撞的辐射复合截面 ,其中连续态电子的波函数是由扭曲波近似方法 (DWBE)获得 .计算了低能电子与中、低核电荷的高电荷态离子(类H和类Li)的辐射复合截面 ,并与采用有效电荷的库仑波计算结果进行了比较 ,说明了扭曲波计算的重要性. In this work we have calculated electron-ion collision rad ia tive recombination (RR) cross sections using semi-relativistic distorted wa ve approximation. The radiative recombination for highly charged ions (e.g. H-l ike and Li-like) with low nuclear charge are studied. By comparing our calculat ed values with coulombic wave approximation, we concluded that it is necessary t o use distorted-wave Born exchange approximation in calculating RR cross sectio ns.
采用非相对论量子计算方法计算了电子与高电荷态离子碰撞的辐射复合截面 ,其中连续态电子的波函数是由扭曲波近似方法 (DWBE)获得 .计算了低能电子与中、低核电荷的高电荷态离子(类H和类Li)的辐射复合截面 ,并与采用有效电荷的库仑波计算结果进行了比较 ,说明了扭曲波计算的重要性. In this work we have calculated electron-ion collision rad ia tive recombination (RR) cross sections using semi-relativistic distorted wa ve approximation. The radiative recombination for highly charged ions (e.g. H-l ike and Li-like) with low nuclear charge are studied. By comparing our calculat ed values with coulombic wave approximation, we concluded that it is necessary t o use distorted-wave Born exchange approximation in calculating RR cross sectio ns.
2002, 19(Suppl): 62-66.
doi: 10.11804/NuclPhysRev.19.S1.062
摘要:
基于CUO分子(X3 A″)的多体展式分析势能函数 ,用准经典的Monte Carlo轨迹法研究了U+CO(0 ,0 )的分子反应动力学过程 .结果表明 :在碰撞能低 (<2 1 5kJ/mol)时可以生成长寿命络合物CUO(X3 A″) ,并且该络合反应是无阈能反应 ;碰撞能大于 41 8.4kJ/mol后 ,先后出现置换产物UO和UC ;随着碰撞能进一步增大 ,CUO分子将被完全碰散成U ,C和O原子 ,而且反应U +CO(0 ,0 )→UO +C ,U +CO(0 ,0 )→UC +O和U +CO(0 ,0 )→U +O +C是有阈能反应.The atomic and molecular reaction dynamics for U+CO have be en studied on the potential energy function CUO(X 3 A″) by Monte-Car lo quasi-classical trajectory approach. It is shown that the reaction U+CO→CUO with a long-lived intermediate complex has no threshold energy, which agrees w ith the potenlial surface. When the collision energy is greater than 418.4 kJ/mo l, the intercharge reaction increases, until the CUO molecule will decompose int o U,C,O completely, and these reactions...
基于CUO分子(X3 A″)的多体展式分析势能函数 ,用准经典的Monte Carlo轨迹法研究了U+CO(0 ,0 )的分子反应动力学过程 .结果表明 :在碰撞能低 (<2 1 5kJ/mol)时可以生成长寿命络合物CUO(X3 A″) ,并且该络合反应是无阈能反应 ;碰撞能大于 41 8.4kJ/mol后 ,先后出现置换产物UO和UC ;随着碰撞能进一步增大 ,CUO分子将被完全碰散成U ,C和O原子 ,而且反应U +CO(0 ,0 )→UO +C ,U +CO(0 ,0 )→UC +O和U +CO(0 ,0 )→U +O +C是有阈能反应.The atomic and molecular reaction dynamics for U+CO have be en studied on the potential energy function CUO(X 3 A″) by Monte-Car lo quasi-classical trajectory approach. It is shown that the reaction U+CO→CUO with a long-lived intermediate complex has no threshold energy, which agrees w ith the potenlial surface. When the collision energy is greater than 418.4 kJ/mo l, the intercharge reaction increases, until the CUO molecule will decompose int o U,C,O completely, and these reactions...
2002, 19(Suppl): 67-69.
doi: 10.11804/NuclPhysRev.19.S1.067
摘要:
讨论了CO和CO2 分子被电子散射的总截面与能量及其分子结构常数之间的关系 ,证明了在不同的能量区间总截面与能量之间的关系不同 ,但是在能量低于 1 5 0 0eV时可以利用键长、键角计算电子被分子散射总截面 ,计算简便 ,结果可靠 ,并将CO2 的结果与已有的拟合公式、实验数据进行了比较.By analyzing accurate experimental values of the total cro ss sections of electrons scattering by CO and CO 2 molecules, a formula ha s deduced, which reflects a correlation of the total cross section for electr ons scattering from molecules with energy and molecular parameters, in the ene rgy region below 1 500 eV.
讨论了CO和CO2 分子被电子散射的总截面与能量及其分子结构常数之间的关系 ,证明了在不同的能量区间总截面与能量之间的关系不同 ,但是在能量低于 1 5 0 0eV时可以利用键长、键角计算电子被分子散射总截面 ,计算简便 ,结果可靠 ,并将CO2 的结果与已有的拟合公式、实验数据进行了比较.By analyzing accurate experimental values of the total cro ss sections of electrons scattering by CO and CO 2 molecules, a formula ha s deduced, which reflects a correlation of the total cross section for electr ons scattering from molecules with energy and molecular parameters, in the ene rgy region below 1 500 eV.
2002, 19(Suppl): 70-72.
doi: 10.11804/NuclPhysRev.19.S1.070
摘要:
介绍一种多原子分子反应动力学的量子力学处理方法———半刚性振转靶模型 .这种模型对于精确计算某些多原子分子间的碰撞是十分有用的 .同时还介绍了绝热近似的方法. In this paper, we report the SVRT model of the polyatomic m ol ecule reaction.This model may be powerful for the calculation of some polyatomic molecule collision. By introducing the adiabatic approximation method, the SVRT model may be improved and may describe the polyatomic reaction more reasonably.
介绍一种多原子分子反应动力学的量子力学处理方法———半刚性振转靶模型 .这种模型对于精确计算某些多原子分子间的碰撞是十分有用的 .同时还介绍了绝热近似的方法. In this paper, we report the SVRT model of the polyatomic m ol ecule reaction.This model may be powerful for the calculation of some polyatomic molecule collision. By introducing the adiabatic approximation method, the SVRT model may be improved and may describe the polyatomic reaction more reasonably.
2002, 19(Suppl): 73-76.
doi: 10.11804/NuclPhysRev.19.S1.073
摘要:
用模型势方法和STO波函数系统地计算了低能正电子与He,Ne,Ar,Kr,Xe和Rn惰性气体原子在非弹性阈值以下的散射角分布 ,计算结果与已有的理论和实验数据吻合 .通过对算得的大量微分截面 (散射角从 2 0°到 1 60°)的数据进行分析 ,总结出了低能正电子与惰性气体原子弹性散射的规律. Calculations of differential cross sections for positrons s ca ttering from ground-state He, Ne, Ar, Kr, Xe, and Rn at energies below the lowe st inelastic thresholds by using model potential method and STO wave function ar e presented. The calculated differential cross-section curves agree quite well with available experimental and other theory′s cross sections. The regulari ty of the angular distributions of the elastic scattering has been obtained by a nalyzing the...
用模型势方法和STO波函数系统地计算了低能正电子与He,Ne,Ar,Kr,Xe和Rn惰性气体原子在非弹性阈值以下的散射角分布 ,计算结果与已有的理论和实验数据吻合 .通过对算得的大量微分截面 (散射角从 2 0°到 1 60°)的数据进行分析 ,总结出了低能正电子与惰性气体原子弹性散射的规律. Calculations of differential cross sections for positrons s ca ttering from ground-state He, Ne, Ar, Kr, Xe, and Rn at energies below the lowe st inelastic thresholds by using model potential method and STO wave function ar e presented. The calculated differential cross-section curves agree quite well with available experimental and other theory′s cross sections. The regulari ty of the angular distributions of the elastic scattering has been obtained by a nalyzing the...
2002, 19(Suppl): 77-80.
doi: 10.11804/NuclPhysRev.19.S1.077
摘要:
研究了双色共振激光场中电子原子碰撞的自由 自由跃迁过程 利用三能级模型和旋转波近似得到了靶原子的波函数 ,在波恩近似的基础上进一步导出了多道碰撞的微分截面公式 利用此公式计算了共振激光场中的激发碰撞对整个的碰撞贡献. We investigate the free-free transition in the presence of the resonant bichromatic laser field. The target atom is described by the three-level model and the rotating wave approximation. The differential cross section for a multi-channel collision is derived. The calculations show that excitation collision has quite small contribution to the whole collision pr ocesses.
研究了双色共振激光场中电子原子碰撞的自由 自由跃迁过程 利用三能级模型和旋转波近似得到了靶原子的波函数 ,在波恩近似的基础上进一步导出了多道碰撞的微分截面公式 利用此公式计算了共振激光场中的激发碰撞对整个的碰撞贡献. We investigate the free-free transition in the presence of the resonant bichromatic laser field. The target atom is described by the three-level model and the rotating wave approximation. The differential cross section for a multi-channel collision is derived. The calculations show that excitation collision has quite small contribution to the whole collision pr ocesses.
2002, 19(Suppl): 81-84.
doi: 10.11804/NuclPhysRev.19.S1.081
摘要:
通过紫外 可见吸收光谱、时间分辨荧光和旋转样品二次谐波方法研究了半花菁和花生酸交替LB多层膜在偏振紫外光照射下的光诱导各向异性 .实验发现 ,在ns紫外偏振光照射下 ,LB多层膜中分子发色团长轴向照射光偏振方向重新取向 ,并使H聚集体程度增强. Polarized UV-visible absorption? fluorescence spectroscop y and second harmonic generation are used to investigate the in-plane orientation of hemicyanine molecules in photoinduced Y-type LB films. Polarized UV nanosec ond laser beam could control the hemicyanine molecular orientation and align chr omophore axes of the hemicyanine along the direction of the UV beam polarization .
通过紫外 可见吸收光谱、时间分辨荧光和旋转样品二次谐波方法研究了半花菁和花生酸交替LB多层膜在偏振紫外光照射下的光诱导各向异性 .实验发现 ,在ns紫外偏振光照射下 ,LB多层膜中分子发色团长轴向照射光偏振方向重新取向 ,并使H聚集体程度增强. Polarized UV-visible absorption? fluorescence spectroscop y and second harmonic generation are used to investigate the in-plane orientation of hemicyanine molecules in photoinduced Y-type LB films. Polarized UV nanosec ond laser beam could control the hemicyanine molecular orientation and align chr omophore axes of the hemicyanine along the direction of the UV beam polarization .
2002, 19(Suppl): 85-87.
doi: 10.11804/NuclPhysRev.19.S1.085
摘要:
利用“表面电流”模型 ,探讨了激光参数在非相对论区条件下激光与固体靶作用产生的高次谐波的若干性质 ,也讨论了在非相对论区条件下劳仑兹力项的修正对高次谐波效率的影响.In this paper, we use the "surface currents" mo de l to investigate the harmonic features during the interaction between a short-p ulse intense laser in nonrelativistic regime and solid target. The contribution of modification from Lorentz force to the harmonic is also discussed.
利用“表面电流”模型 ,探讨了激光参数在非相对论区条件下激光与固体靶作用产生的高次谐波的若干性质 ,也讨论了在非相对论区条件下劳仑兹力项的修正对高次谐波效率的影响.In this paper, we use the "surface currents" mo de l to investigate the harmonic features during the interaction between a short-p ulse intense laser in nonrelativistic regime and solid target. The contribution of modification from Lorentz force to the harmonic is also discussed.
2002, 19(Suppl): 88-90.
doi: 10.11804/NuclPhysRev.19.S1.088
摘要:
对一个大气压的N2 ,O2 和纯净空气 ,用YAG脉冲激光的 1 .0 6μm光束产生激光等离子体 ,对该等离子体在大约 40 0— 80 0nm谱段的发射光谱进行了实验研究 .实验表明 ,空气及其主要组分的激光等离子体光谱均由较强的连续光谱背景和迭加在其上的若干线状光谱组成 .随着光谱采样的延时 ,激光等离子体中各光谱组分的强度有很不相同的相对变化 .而且,处于等离子体不同空间部位发出的光谱 ,也有很大的不同 .对此类问题的定量分析正在进行之中.Plasmas were produced by laser-induced breakdo wn in nitrogen, oxygen and air at 1 atm using the 1.06 μm beam from an YAG la ser .The spectra of these plasmas in the range of 400-800 nm were obtained. The preliminary result shows that all the spectra consist of a strong continuous ba ckground and some line structures. With delay sampling, the spectra vary remarka bly. By sampling at the different position of the plasmas, the spectra change in a special way. The quantitative analysis is in progress.
对一个大气压的N2 ,O2 和纯净空气 ,用YAG脉冲激光的 1 .0 6μm光束产生激光等离子体 ,对该等离子体在大约 40 0— 80 0nm谱段的发射光谱进行了实验研究 .实验表明 ,空气及其主要组分的激光等离子体光谱均由较强的连续光谱背景和迭加在其上的若干线状光谱组成 .随着光谱采样的延时 ,激光等离子体中各光谱组分的强度有很不相同的相对变化 .而且,处于等离子体不同空间部位发出的光谱 ,也有很大的不同 .对此类问题的定量分析正在进行之中.Plasmas were produced by laser-induced breakdo wn in nitrogen, oxygen and air at 1 atm using the 1.06 μm beam from an YAG la ser .The spectra of these plasmas in the range of 400-800 nm were obtained. The preliminary result shows that all the spectra consist of a strong continuous ba ckground and some line structures. With delay sampling, the spectra vary remarka bly. By sampling at the different position of the plasmas, the spectra change in a special way. The quantitative analysis is in progress.
2002, 19(Suppl): 91-94.
doi: 10.11804/NuclPhysRev.19.S1.091
摘要:
在有效原子实势近似下 ,采用Gaussian 98程序及B3LYP/SDD密度泛函方法计算得到了Zr Co和ZrCoH分子的结构及能量E、熵S .在此基础上 ,近似以气态分子总能量中的振动能Ev代替该分子处于固态时的振动能量 ,以电子运动和振动运动熵Sev代替分子处于固态的熵 ,计算了不同温度下固态ZrCo与H2 ,D2 ,T2 反应的热力学函数ΔH ,ΔG ,ΔS 及氢化反应平衡压力 ,导出了氢化反应温度与平衡压力的依赖关系 .计算得出ZrCoH ,ZrCoD ,ZrCoT的生成焓 (3 98—5 98K)分别为 82 .81 ,81 .5 4和 80 .49kJ/mol,与实验结果很好符合.Density functional (B3LYP/SDD) method with relativistic eff ec tive core potential (RECP) have been used to optimize the structure of ZrCo and ZrCoH, and to calculate energy E, entropy S and enthalpy H of ZrCoH(D,T) . Considering the characteristics of different motion types, the vibration energ y or electronic motion and vibration entropy of the molecules is assumed to be t he corresponding values of their solid states. ΔH , ΔS , ΔG and hydrogen isotope equilibrium pressures of ...
在有效原子实势近似下 ,采用Gaussian 98程序及B3LYP/SDD密度泛函方法计算得到了Zr Co和ZrCoH分子的结构及能量E、熵S .在此基础上 ,近似以气态分子总能量中的振动能Ev代替该分子处于固态时的振动能量 ,以电子运动和振动运动熵Sev代替分子处于固态的熵 ,计算了不同温度下固态ZrCo与H2 ,D2 ,T2 反应的热力学函数ΔH ,ΔG ,ΔS 及氢化反应平衡压力 ,导出了氢化反应温度与平衡压力的依赖关系 .计算得出ZrCoH ,ZrCoD ,ZrCoT的生成焓 (3 98—5 98K)分别为 82 .81 ,81 .5 4和 80 .49kJ/mol,与实验结果很好符合.Density functional (B3LYP/SDD) method with relativistic eff ec tive core potential (RECP) have been used to optimize the structure of ZrCo and ZrCoH, and to calculate energy E, entropy S and enthalpy H of ZrCoH(D,T) . Considering the characteristics of different motion types, the vibration energ y or electronic motion and vibration entropy of the molecules is assumed to be t he corresponding values of their solid states. ΔH , ΔS , ΔG and hydrogen isotope equilibrium pressures of ...
2002, 19(Suppl): 95-97.
doi: 10.11804/NuclPhysRev.19.S1.095
摘要:
利用SVRT模型计算CD4在Ni(1 0 0 )表面的解离几率随动能的变化关系,给出对应初始状态 (v=1 ,2 ,3 ,j=1 )和(v=2 ,j=1 ,3 ,5 )时的计算结果 ,画出了解离关系曲线. The variation of dissociational probability of CD 4 on Ni (1 00) surface with its kinetic energy is calculated by using SVRT model and the ti me-dependent quantum wave packet method. The dissociative curvs of the states (v=1, 2, 3, j=1) and (v=2, j=1, 3, 5) are presented.
利用SVRT模型计算CD4在Ni(1 0 0 )表面的解离几率随动能的变化关系,给出对应初始状态 (v=1 ,2 ,3 ,j=1 )和(v=2 ,j=1 ,3 ,5 )时的计算结果 ,画出了解离关系曲线. The variation of dissociational probability of CD 4 on Ni (1 00) surface with its kinetic energy is calculated by using SVRT model and the ti me-dependent quantum wave packet method. The dissociative curvs of the states (v=1, 2, 3, j=1) and (v=2, j=1, 3, 5) are presented.
2002, 19(Suppl): 98-101.
doi: 10.11804/NuclPhysRev.19.S1.098
摘要:
利用硅团簇Si+ n(n=1— 3 )注入Si单晶 ,在Si单晶内形成一些单空位和双空位 ,通过其光吸收谱观察到了带电状态为V02 的双空位缺陷 ,以及团簇效应对缺陷的影响 ,正电子湮灭及TRIM程序模拟计算都表明团簇效应的存在.In the case of Si + n (n=1-3) with energy of 0. 6 MeV/ion implantation into Si crystal, the mono-and bi-vacancies are formed i n the crystal. The optical absorption indicated that the defects, V 20 stat e, caused by cluster ions variy with the size of cluster. That is "Cluster Effe ct". Cluster zone and effect can be deduced by TRIM program and the experiment of positive electron annihilation.
利用硅团簇Si+ n(n=1— 3 )注入Si单晶 ,在Si单晶内形成一些单空位和双空位 ,通过其光吸收谱观察到了带电状态为V02 的双空位缺陷 ,以及团簇效应对缺陷的影响 ,正电子湮灭及TRIM程序模拟计算都表明团簇效应的存在.In the case of Si + n (n=1-3) with energy of 0. 6 MeV/ion implantation into Si crystal, the mono-and bi-vacancies are formed i n the crystal. The optical absorption indicated that the defects, V 20 stat e, caused by cluster ions variy with the size of cluster. That is "Cluster Effe ct". Cluster zone and effect can be deduced by TRIM program and the experiment of positive electron annihilation.
2002, 19(Suppl): 102-105.
doi: 10.11804/NuclPhysRev.19.S1.102
摘要:
用TB LMTO方法研究单层的S原子在理想的GaAs(1 0 0 )表面的化学吸附 ,对GaAs(1 0 0 )表面是Ga 和As 中断两种情况分别进行考虑 .计算了S原子在不同位置的吸附能、吸附体系与清洁的GaAs(1 0 0 )表面的层投影态密度 ,以及电子转移情况 .结果表明 ,两种情况下S原子都是桥位吸附最稳定 ,S Ga相互作用比S As稍强 ,S钝化GaAs(1 0 0 )表面可以取得明显的钝化效果. The adsorption of one monolayer S atoms on an ideal GaAs(10 0) surface is studied by using the self-consistent tight-binding linear muffin- tin orbital method. The S atoms chemisorption on Ga-terminated and As-terminat ed surface are considered respectively. Adsorption energies of a S atom on diffe rent sites are calculated. The layer projected density of states for S atoms cov ered GaAs(100) surface is studied and compared with that of the clean surface. T he charge transfer is investigated. It is...
用TB LMTO方法研究单层的S原子在理想的GaAs(1 0 0 )表面的化学吸附 ,对GaAs(1 0 0 )表面是Ga 和As 中断两种情况分别进行考虑 .计算了S原子在不同位置的吸附能、吸附体系与清洁的GaAs(1 0 0 )表面的层投影态密度 ,以及电子转移情况 .结果表明 ,两种情况下S原子都是桥位吸附最稳定 ,S Ga相互作用比S As稍强 ,S钝化GaAs(1 0 0 )表面可以取得明显的钝化效果. The adsorption of one monolayer S atoms on an ideal GaAs(10 0) surface is studied by using the self-consistent tight-binding linear muffin- tin orbital method. The S atoms chemisorption on Ga-terminated and As-terminat ed surface are considered respectively. Adsorption energies of a S atom on diffe rent sites are calculated. The layer projected density of states for S atoms cov ered GaAs(100) surface is studied and compared with that of the clean surface. T he charge transfer is investigated. It is...
2002, 19(Suppl): 106-109.
doi: 10.11804/NuclPhysRev.19.S1.106
摘要:
利用密度泛函理论计算了共扼分子 2 氨基 5 硝基 1 ,4 二乙炔基 4′ 苯硫醇基苯的电子结构 ,并利用弹性散射格林函数方法研究了该分子与金表面形成的分子线的伏 安特性 .该工作将有利于未来分子电子学器件的设计.The electronic transport properties of a conjugated molecul e (2-amino-5- nitro-1, 4- diethyny-4′-benzenethiol-benzene) sandwiched be tween two electron reservoirs are investigated by the elastic scattering Gree n s function theory. The density functional theory is used to obtain the elec tronic structure of the systems. The coupling constant between the molecule and gold surface is determined by the frontier molecular orbital theory and perturba tion theory. The numerical ...
利用密度泛函理论计算了共扼分子 2 氨基 5 硝基 1 ,4 二乙炔基 4′ 苯硫醇基苯的电子结构 ,并利用弹性散射格林函数方法研究了该分子与金表面形成的分子线的伏 安特性 .该工作将有利于未来分子电子学器件的设计.The electronic transport properties of a conjugated molecul e (2-amino-5- nitro-1, 4- diethyny-4′-benzenethiol-benzene) sandwiched be tween two electron reservoirs are investigated by the elastic scattering Gree n s function theory. The density functional theory is used to obtain the elec tronic structure of the systems. The coupling constant between the molecule and gold surface is determined by the frontier molecular orbital theory and perturba tion theory. The numerical ...
2002, 19(Suppl): 110-112.
doi: 10.11804/NuclPhysRev.19.S1.110
摘要:
建立了一套用于产生瞬变物种的脉冲放电超声分子束装置 ,并以N2 气为例 ,对脉冲放电电压、相对于脉冲阀的时间延迟、放电频率以及气压等因素对发光特性的影响等进行了研究 ,从转动谱线轮廓估算出分子束可将转动温度冷却在 3 0K以下. A new equipment of pulse electric discharge supersonic mole cu lar beam is set up for producing transient species in studying metal-containing radical LIF spectra. Using N 2 gas, the effects of discharge voltage, de lay time relative to the pulse valve, discharge frequency and other factors to t he emission properties have been studied. Analyzing the rotational profile of C 3 Π u-B 3 Π g 0-1 vibration band, it is f ound that the rotational temperature of the moleclular beam can...
建立了一套用于产生瞬变物种的脉冲放电超声分子束装置 ,并以N2 气为例 ,对脉冲放电电压、相对于脉冲阀的时间延迟、放电频率以及气压等因素对发光特性的影响等进行了研究 ,从转动谱线轮廓估算出分子束可将转动温度冷却在 3 0K以下. A new equipment of pulse electric discharge supersonic mole cu lar beam is set up for producing transient species in studying metal-containing radical LIF spectra. Using N 2 gas, the effects of discharge voltage, de lay time relative to the pulse valve, discharge frequency and other factors to t he emission properties have been studied. Analyzing the rotational profile of C 3 Π u-B 3 Π g 0-1 vibration band, it is f ound that the rotational temperature of the moleclular beam can...
2002, 19(Suppl): 113-117.
doi: 10.11804/NuclPhysRev.19.S1.113
摘要:
利用NaOH电解液 ,钛阴极和铂阳极开放系统进行长时间、小电流密度条件下的电解实验分析了电解前后阴极材料α Ti的晶体结构和成分 .结果表明 ,电解后面心立方结构的原子晶体α Ti转变成了体心立方结构的离子晶体TiH2 ;存在着两个不平衡的并行进程 :化学吸附主要发生在材料表面,占优势的物理吸附强化了材料内部的晶体位错 .而且电解时间越长 ,氢化钛的产量越大 ;钛阴极的TiH2 表层下可能含有反常的氢元素浓度梯度 .在电解轻水过程中未检测到“核异常”现象. By using open system consisted in electrolyte, NaOH, Ti-ca th ode and Pt-anode, the crystal structures and compositions of material of cathod e,α-Ti, were analyzed fore-and-aft electrolysis under very long period and s mall electric current density. The results showing that α-Ti, atomic crystal w ith face-center structure became TiH 2 , ionic crystal with cubic-center s tructure, and there were two parallel process after electrolysis: chemical adsor ption occured on the surface of...
利用NaOH电解液 ,钛阴极和铂阳极开放系统进行长时间、小电流密度条件下的电解实验分析了电解前后阴极材料α Ti的晶体结构和成分 .结果表明 ,电解后面心立方结构的原子晶体α Ti转变成了体心立方结构的离子晶体TiH2 ;存在着两个不平衡的并行进程 :化学吸附主要发生在材料表面,占优势的物理吸附强化了材料内部的晶体位错 .而且电解时间越长 ,氢化钛的产量越大 ;钛阴极的TiH2 表层下可能含有反常的氢元素浓度梯度 .在电解轻水过程中未检测到“核异常”现象. By using open system consisted in electrolyte, NaOH, Ti-ca th ode and Pt-anode, the crystal structures and compositions of material of cathod e,α-Ti, were analyzed fore-and-aft electrolysis under very long period and s mall electric current density. The results showing that α-Ti, atomic crystal w ith face-center structure became TiH 2 , ionic crystal with cubic-center s tructure, and there were two parallel process after electrolysis: chemical adsor ption occured on the surface of...
2002, 19(Suppl): 118-120.
doi: 10.11804/NuclPhysRev.19.S1.118
摘要:
利用飞秒激光和飞行时间质谱结合从头计算对吡啶团簇的多光子电离和离解进行了研究 .给出了吡啶团簇的稳定结构和簇内的质子转移过程.The multiphoton ionization and dissoc iation of pyridine clusters is studied by using of both femtosecond laser MPI TOFMS and ab initio calcultion. Structures of pyridine clusters and mechanism of intracluster proton transfer are presented.
利用飞秒激光和飞行时间质谱结合从头计算对吡啶团簇的多光子电离和离解进行了研究 .给出了吡啶团簇的稳定结构和簇内的质子转移过程.The multiphoton ionization and dissoc iation of pyridine clusters is studied by using of both femtosecond laser MPI TOFMS and ab initio calcultion. Structures of pyridine clusters and mechanism of intracluster proton transfer are presented.
2002, 19(Suppl): 121-123.
doi: 10.11804/NuclPhysRev.19.S1.121
摘要:
采用密度泛函理论的 4种方法 :杂化密度泛函B3LYP与B3PW91 ,Perdew Wang91交换与关联泛函WP91PW91、局域自旋密度近似SVWN ,研究了铝原子正离子团簇Al+ 5的多种可能结构,找到了一种新的最稳定的结构与自旋态,即单重态三维C2v结构 ,并对上述 4种DFT方法在结构优化与频率计算方面作了比较与讨论. Four methods (B3LYP,B3PW91,PW91PW91,SVWN) of density fun ctional theory with the polarized split-valence basis sets 6-311+G(3df) have been adopted to further i nvestigate the stable structures and the spin multiplicities for Al + 5 cluste rs. Six possible structures with different spin multiplicities for aluminium clu ster Al + 5 have been investigated respectively. A new most stable structure and spin multiplicity for aluminium cluster Al+5 has been found, that is ...
采用密度泛函理论的 4种方法 :杂化密度泛函B3LYP与B3PW91 ,Perdew Wang91交换与关联泛函WP91PW91、局域自旋密度近似SVWN ,研究了铝原子正离子团簇Al+ 5的多种可能结构,找到了一种新的最稳定的结构与自旋态,即单重态三维C2v结构 ,并对上述 4种DFT方法在结构优化与频率计算方面作了比较与讨论. Four methods (B3LYP,B3PW91,PW91PW91,SVWN) of density fun ctional theory with the polarized split-valence basis sets 6-311+G(3df) have been adopted to further i nvestigate the stable structures and the spin multiplicities for Al + 5 cluste rs. Six possible structures with different spin multiplicities for aluminium clu ster Al + 5 have been investigated respectively. A new most stable structure and spin multiplicity for aluminium cluster Al+5 has been found, that is ...
2002, 19(Suppl): 124-127.
doi: 10.11804/NuclPhysRev.19.S1.124
摘要:
讨论了H2+ 团簇在物质中的作用过程 ,包括库仑爆炸过程、尾流势的影响和与靶原子的近碰撞等 .开发成功了一套适用于不同靶材料的MonteCarlo模拟程序 ,模拟计算了H2+ 通过碳膜后出射粒子的能谱和角分布,并与实验结果进行了比较. The interaction process including Coulomb explosion, wake pot ential, and close collision with target atoms have been discussed in detail. A M onte Carlo program suitable for simulating cluster ions in both amorphous and cr ystal targets has been developed. The energy distribution and autgoing angle di stribution are calculated by the program and compared with experimental results.
讨论了H2+ 团簇在物质中的作用过程 ,包括库仑爆炸过程、尾流势的影响和与靶原子的近碰撞等 .开发成功了一套适用于不同靶材料的MonteCarlo模拟程序 ,模拟计算了H2+ 通过碳膜后出射粒子的能谱和角分布,并与实验结果进行了比较. The interaction process including Coulomb explosion, wake pot ential, and close collision with target atoms have been discussed in detail. A M onte Carlo program suitable for simulating cluster ions in both amorphous and cr ystal targets has been developed. The energy distribution and autgoing angle di stribution are calculated by the program and compared with experimental results.
2002, 19(Suppl): 128-130.
doi: 10.11804/NuclPhysRev.19.S1.128
摘要:
报告了H+ 4 ,H+ 5,H+ 7等团簇离子的测量结果.确认可以由H+ 3 与一个或多个H和H2 相互作用形成较大的H+ 4 ,H+ 5,H+ 7等团簇离子.The measured results for H + 4, H + 5 and H + 7 clust er ions are reported. It is ascertain that H + 4, H + 5 and H + 7 cluster ions can be produced by the interaction of H + 3 and one or more H and H 2 neutral atoms or moleculars.
报告了H+ 4 ,H+ 5,H+ 7等团簇离子的测量结果.确认可以由H+ 3 与一个或多个H和H2 相互作用形成较大的H+ 4 ,H+ 5,H+ 7等团簇离子.The measured results for H + 4, H + 5 and H + 7 clust er ions are reported. It is ascertain that H + 4, H + 5 and H + 7 cluster ions can be produced by the interaction of H + 3 and one or more H and H 2 neutral atoms or moleculars.
2002, 19(Suppl): 131-133.
doi: 10.11804/NuclPhysRev.19.S1.131
摘要:
平面环状碳团簇是一种特殊的大分子 ,计算表明其转动能级变化的谱线富集于 1—2 0GHz的微波区 .利用该特性制得了碳团簇型微波隐身材料 .测试结果表明 ,对于双层材料 ,最小反射率达 -3 1dB ,有效频带宽度为 2 .3GHz,同时 ,将该材料长时间处于自然条件下,其吸波性能稳定. Plane ringed carbon cluster is a special macromolecule. Cal cu lations show that the frequencies of rotational transition of carbon cluster are bound in the area of 1-20 GHz. According to this traits , we made carbon clust er-like microwave stealth material . The testing results indicate that the dou ble layer materials have the least reflectivity value of -31 dB and a wide frequ ency band width of about 2.3 GHz for reducing about -10 dB. Although the carbon cluster material is deposited...
平面环状碳团簇是一种特殊的大分子 ,计算表明其转动能级变化的谱线富集于 1—2 0GHz的微波区 .利用该特性制得了碳团簇型微波隐身材料 .测试结果表明 ,对于双层材料 ,最小反射率达 -3 1dB ,有效频带宽度为 2 .3GHz,同时 ,将该材料长时间处于自然条件下,其吸波性能稳定. Plane ringed carbon cluster is a special macromolecule. Cal cu lations show that the frequencies of rotational transition of carbon cluster are bound in the area of 1-20 GHz. According to this traits , we made carbon clust er-like microwave stealth material . The testing results indicate that the dou ble layer materials have the least reflectivity value of -31 dB and a wide frequ ency band width of about 2.3 GHz for reducing about -10 dB. Although the carbon cluster material is deposited...
2002, 19(Suppl): 134-137.
doi: 10.11804/NuclPhysRev.19.S1.134
摘要:
采用辛算法计算并讨论了氢原子在不同峰值强度或不同脉宽下的谐波谱.The time-dependent Schrdinger equation with boundary co nd ition for one-dimentionanl hydrogen atom in intense laser field can be transfor med into inhomogeneous canonic equations by substituting symmetric difference qu otient for partial derivative. The general solutions of the inhomogencous canoni c equations and the particular solutions of the corresponding homogendous ca nonic equations are both generated by symplectic transformation. Therefore t he symplectic method can...
采用辛算法计算并讨论了氢原子在不同峰值强度或不同脉宽下的谐波谱.The time-dependent Schrdinger equation with boundary co nd ition for one-dimentionanl hydrogen atom in intense laser field can be transfor med into inhomogeneous canonic equations by substituting symmetric difference qu otient for partial derivative. The general solutions of the inhomogencous canoni c equations and the particular solutions of the corresponding homogendous ca nonic equations are both generated by symplectic transformation. Therefore t he symplectic method can...
2002, 19(Suppl): 138-140.
doi: 10.11804/NuclPhysRev.19.S1.138
摘要:
简述了一维定态Schrödinger方程的辛形式、求解本征值问题的辛 矩阵法和辛 打靶法及在充分远空间计算线性无关解的保Wronskian算法.In this paper we have described the symplectic fo rm for 1-dimensional time-independent Schrdinger equation and both the symplec tic scheme-matrix method and the symplectic scheme-shooting method for solving eigenvalue problem. The Wronskian-preserving algorithm for computing linear i ndependent solutions in the outmost space is also reported.
简述了一维定态Schrödinger方程的辛形式、求解本征值问题的辛 矩阵法和辛 打靶法及在充分远空间计算线性无关解的保Wronskian算法.In this paper we have described the symplectic fo rm for 1-dimensional time-independent Schrdinger equation and both the symplec tic scheme-matrix method and the symplectic scheme-shooting method for solving eigenvalue problem. The Wronskian-preserving algorithm for computing linear i ndependent solutions in the outmost space is also reported.
2002, 19(Suppl): 141-144.
doi: 10.11804/NuclPhysRev.19.S1.141
摘要:
介绍了用伪谱方法计算磁场中的氢原子 ,通过对氢原子能级的计算 ,可以看出其精度高 ,收敛快 ,并可用来计算任意强的均匀电场和磁场中的其它原子.We use pseudospectral method in spherical coordinate to cal culate the energy levels of hydrogen in magnetic fields up to 10 4 T. The re sults have high numerical accuracy and fast convergence. This method can be used in calculating other atoms in arbitrary electronic and magnetic fields.
介绍了用伪谱方法计算磁场中的氢原子 ,通过对氢原子能级的计算 ,可以看出其精度高 ,收敛快 ,并可用来计算任意强的均匀电场和磁场中的其它原子.We use pseudospectral method in spherical coordinate to cal culate the energy levels of hydrogen in magnetic fields up to 10 4 T. The re sults have high numerical accuracy and fast convergence. This method can be used in calculating other atoms in arbitrary electronic and magnetic fields.
2002, 19(Suppl): 145-147.
doi: 10.11804/NuclPhysRev.19.S1.145
摘要:
在一级玻恩近似下 ,研究了在激光辅助的电子偶素 反质子碰撞中的反氢合成 .发现在小角范围内 ,平行于电子偶素入射方向极化的激光使反氢生成截面变小 .在中等角度范围 ,截面有一定的增加 ,特别当偏振方向垂直于入射方向时 ,截面增加比较明显. Antihydrogen formation in the laser-assisted positronium- an tiproton collision is investigated in the first Born approximation. It is found that the differential cross section for a geometry of laser polarization paralle l to the incident direction of positronium is lowered in small angular range, bu t enhanced in medium angular range. When the laser polarization direction is per pendicular to the incident direction, the cross section enhancement obviously at medium angles is notable.
在一级玻恩近似下 ,研究了在激光辅助的电子偶素 反质子碰撞中的反氢合成 .发现在小角范围内 ,平行于电子偶素入射方向极化的激光使反氢生成截面变小 .在中等角度范围 ,截面有一定的增加 ,特别当偏振方向垂直于入射方向时 ,截面增加比较明显. Antihydrogen formation in the laser-assisted positronium- an tiproton collision is investigated in the first Born approximation. It is found that the differential cross section for a geometry of laser polarization paralle l to the incident direction of positronium is lowered in small angular range, bu t enhanced in medium angular range. When the laser polarization direction is per pendicular to the incident direction, the cross section enhancement obviously at medium angles is notable.
2002, 19(Suppl): 148-150.
doi: 10.11804/NuclPhysRev.19.S1.148
摘要:
在软光子近似下 ,计算了激光场中正电子对反质子的辐射复合过程 .辐射场作为经典场处理 ,入射正电子态用Coulomb Volkov波函数描述 ,末道形成的反氢缀饰态由含时间微扰论给出 .理论结果显示激光背景明显削弱了反氢生成截面. In the soft-photon approximation, the laser-assisted radi at ive recombination between a positron and a antiproton is investigated. The lase r field is treated as a classical electromagnetic field. The positron state is described by the Coulomb-Volkov wavefunction, and the dressed state of antihyd rogen in final state is a perturbative solution of the time-dependent Schding er equation. It is predicted that the cross section for antihydrogen formation is greatly lowered in the presence of...
在软光子近似下 ,计算了激光场中正电子对反质子的辐射复合过程 .辐射场作为经典场处理 ,入射正电子态用Coulomb Volkov波函数描述 ,末道形成的反氢缀饰态由含时间微扰论给出 .理论结果显示激光背景明显削弱了反氢生成截面. In the soft-photon approximation, the laser-assisted radi at ive recombination between a positron and a antiproton is investigated. The lase r field is treated as a classical electromagnetic field. The positron state is described by the Coulomb-Volkov wavefunction, and the dressed state of antihyd rogen in final state is a perturbative solution of the time-dependent Schding er equation. It is predicted that the cross section for antihydrogen formation is greatly lowered in the presence of...
2002, 19(Suppl): 151-153.
doi: 10.11804/NuclPhysRev.19.S1.151
摘要:
在质心参考系中研究了激光场中 1MeV质子对基态氢原子的碰撞电离过程 .靶原子的缀饰波函数由含时间微扰论给出 ,末道出射电子态用双中心Coulomb Volkov波函数描述 .计算表明辐射场使出射电子的双重微分截面变小 .敲出电子的能量越高 ,截面减小越明显 ,但截面中CTC峰的位置基本不受辐射场的影响 .The laser-assisted collisional ionization of atomic hydro ge n by 1 MeV fast proton is studied in the center-of-mass system. The dressed w avefunction of target is obtained by the time-dependent perturbation theory, and the state of ejected electron is described by a two-center Coulomb-Volko v wavefunction. It is shown that the double differential cross section (DDCS) i s lowered in the presence of a laser background. The higher the electron energy...
在质心参考系中研究了激光场中 1MeV质子对基态氢原子的碰撞电离过程 .靶原子的缀饰波函数由含时间微扰论给出 ,末道出射电子态用双中心Coulomb Volkov波函数描述 .计算表明辐射场使出射电子的双重微分截面变小 .敲出电子的能量越高 ,截面减小越明显 ,但截面中CTC峰的位置基本不受辐射场的影响 .The laser-assisted collisional ionization of atomic hydro ge n by 1 MeV fast proton is studied in the center-of-mass system. The dressed w avefunction of target is obtained by the time-dependent perturbation theory, and the state of ejected electron is described by a two-center Coulomb-Volko v wavefunction. It is shown that the double differential cross section (DDCS) i s lowered in the presence of a laser background. The higher the electron energy...
2002, 19(Suppl): 154-155.
doi: 10.11804/NuclPhysRev.19.S1.154
摘要:
用一维谐振子模型计算了强激光场中的高次谐波的产生 ,给出了只有束缚态存在时高次谐波会很快衰减但是不存在平台部分 ,而且高次谐波并不会产生明显的截断等一系列有明确物理意义的结论. One dimension parabolic potential is used to research the e ff ect of bound-bound states interaction in the high harmonic generation. Using di fferent frequency photons, we have obtained a result with only bound-bound st ates interaction. There is neither plateau nor obviously cutoff in the high harm onic generation, which is reasonable and significance.
用一维谐振子模型计算了强激光场中的高次谐波的产生 ,给出了只有束缚态存在时高次谐波会很快衰减但是不存在平台部分 ,而且高次谐波并不会产生明显的截断等一系列有明确物理意义的结论. One dimension parabolic potential is used to research the e ff ect of bound-bound states interaction in the high harmonic generation. Using di fferent frequency photons, we have obtained a result with only bound-bound st ates interaction. There is neither plateau nor obviously cutoff in the high harm onic generation, which is reasonable and significance.
2002, 19(Suppl): 156-158.
doi: 10.11804/NuclPhysRev.19.S1.156
摘要:
通常只有当样品的自旋浓度很大 (如水中的质子 ) ,强磁场和使用高分辨率谱仪的条件下 ,辐射阻尼现象才能被观测到 .但是我们利用激光增强原子极化的方法 ,使液态12 9Xe极化度提高到1 .45 % ,相同条件下比未激光极化的极化度增强 5 0 0 0倍 ,因此我们能在低磁场流动系统中观测到液态129Xe的辐射阻尼.Radiation damping is usually observed only when a sample ha s high spin concentration, such as water protons, in the high magnetic field with high-resolution spectrometer. However, after we applied the technique of laser -enhanced nuclear polarization, the nuclear spin polarizations of the liquid 129 Xe is increased to 1.45% , which corresponded to the enhancements of 5 000 compared to that without optical pumping under the same conditions. Therefo re, we observed radiation damping of liquid ...
通常只有当样品的自旋浓度很大 (如水中的质子 ) ,强磁场和使用高分辨率谱仪的条件下 ,辐射阻尼现象才能被观测到 .但是我们利用激光增强原子极化的方法 ,使液态12 9Xe极化度提高到1 .45 % ,相同条件下比未激光极化的极化度增强 5 0 0 0倍 ,因此我们能在低磁场流动系统中观测到液态129Xe的辐射阻尼.Radiation damping is usually observed only when a sample ha s high spin concentration, such as water protons, in the high magnetic field with high-resolution spectrometer. However, after we applied the technique of laser -enhanced nuclear polarization, the nuclear spin polarizations of the liquid 129 Xe is increased to 1.45% , which corresponded to the enhancements of 5 000 compared to that without optical pumping under the same conditions. Therefo re, we observed radiation damping of liquid ...
2002, 19(Suppl): 159-161.
doi: 10.11804/NuclPhysRev.19.S1.159
摘要:
核磁共振量子计算机在实现多量子位之间的信息传递时 ,随着量子位的增多 ,物理距离相距较远的量子位之间的耦合作用会很弱 ,从而很难在没有耦合的量子位之间直接实现信息的传递 .然而根据量子超密编码原理和自旋交换操作 ,可以在两个没有直接相互作用的自旋之间实现两位经典信息的传递 .根据量子超密编码和自旋交换操作的原理 ,分析了无直接耦合自旋之间的量子信息传递的方法和过程 ,并且在核磁共振模拟机和谱仪上实现.In nuclear magnetic resonance (NMR) system, the interaction s between two arbitrary non direct-coupled spins always become very small along w ith the increasing of their distance. So it is very difficult to realize the inf ormation transmission between two non direct-coupled spins. Fortunately, by int roducing the quantum super dense coding (QSDC) and the spin swap operation, this difficulty can be overcome. In this paper, we analyze the scheme of transmitting information between...
核磁共振量子计算机在实现多量子位之间的信息传递时 ,随着量子位的增多 ,物理距离相距较远的量子位之间的耦合作用会很弱 ,从而很难在没有耦合的量子位之间直接实现信息的传递 .然而根据量子超密编码原理和自旋交换操作 ,可以在两个没有直接相互作用的自旋之间实现两位经典信息的传递 .根据量子超密编码和自旋交换操作的原理 ,分析了无直接耦合自旋之间的量子信息传递的方法和过程 ,并且在核磁共振模拟机和谱仪上实现.In nuclear magnetic resonance (NMR) system, the interaction s between two arbitrary non direct-coupled spins always become very small along w ith the increasing of their distance. So it is very difficult to realize the inf ormation transmission between two non direct-coupled spins. Fortunately, by int roducing the quantum super dense coding (QSDC) and the spin swap operation, this difficulty can be overcome. In this paper, we analyze the scheme of transmitting information between...
2002, 19(Suppl): 162-165.
doi: 10.11804/NuclPhysRev.19.S1.162
摘要:
讨论了量子计算、量子通讯与量子计算机中的核心问题 :量子叠加和量子纠缠 .从量子态表示量子信息为出发点 ,指出有关量子信息的所有问题都可采用量子力学理论来处理 .其中信息的演变遵从薛定谔方程 ,信息的传输就是量子态在量子通道中的传送 ,信息处理就是量子态的幺正变换,信息提取则是对量子系统实行量子测量.The important problems that is quantum superposition and en ta ngled state in the quantum computation, quantum communication and quantum comput er have been discussed. From these, it is pointed out that the problems which ar e concern with quantum information can be handled by the quantum mechanics theor ies: quantum computing and transformation of the quantum information follows the Schrödinger Equation and U transformation in quantum system, respectively.
讨论了量子计算、量子通讯与量子计算机中的核心问题 :量子叠加和量子纠缠 .从量子态表示量子信息为出发点 ,指出有关量子信息的所有问题都可采用量子力学理论来处理 .其中信息的演变遵从薛定谔方程 ,信息的传输就是量子态在量子通道中的传送 ,信息处理就是量子态的幺正变换,信息提取则是对量子系统实行量子测量.The important problems that is quantum superposition and en ta ngled state in the quantum computation, quantum communication and quantum comput er have been discussed. From these, it is pointed out that the problems which ar e concern with quantum information can be handled by the quantum mechanics theor ies: quantum computing and transformation of the quantum information follows the Schrödinger Equation and U transformation in quantum system, respectively.
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