尿嘧啶、水合尿嘧啶的结构和振动性质研究

王志萍; 张丰收; 周宏余; 曾祥华; 顾斌; 张伟; 程伟

doi:10.11804/NuclPhysRev.22.04.438

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尿嘧啶、水合尿嘧啶的结构和振动性质研究

王志萍, 张丰收, 周宏余, 曾祥华, 顾斌, 张伟, 程伟

文章导航 > 原子核物理评论 > 2005 > 22(4): 438-443

王志萍, 张丰收, 周宏余, 曾祥华, 顾斌, 张伟, 程伟. 尿嘧啶、水合尿嘧啶的结构和振动性质研究[J]. 原子核物理评论, 2005, 22(4): 438-443. doi: 10.11804/NuclPhysRev.22.04.438

引用本文:

WANG Zhi-ping, ZHANG Feng-shou, ZHOU Hong-yu, ZENG Xiang-hua, GU Bin, ZHANG Wei, CHENG Wei. Structural and Vibrational Properties of Uracil and Hydrated Uracil[J]. Nuclear Physics Review, 2005, 22(4): 438-443. doi: 10.11804/NuclPhysRev.22.04.438

Citation:

WANG Zhi-ping, ZHANG Feng-shou, ZHOU Hong-yu, ZENG Xiang-hua, GU Bin, ZHANG Wei, CHENG Wei. Structural and Vibrational Properties of Uracil and Hydrated Uracil[J]. Nuclear Physics Review, 2005, 22(4): 438-443. doi: 10.11804/NuclPhysRev.22.04.438

尿嘧啶、水合尿嘧啶的结构和振动性质研究

doi: 10.11804/NuclPhysRev.22.04.438

[1]扬州大学物理科学与技术学院,江苏扬州225002 [2]北京师范大学射线技术与材料改性教育部重点实验室;北京师范大学低能核物理研究所,北京100875 [3]北京市辐射中心,北京100875 [4]兰州重离子加速器国家实验室原子核理论中心,廿肃兰州7 30000

Structural and Vibrational Properties of Uracil and Hydrated Uracil

1 College of Physics Science and Technology, Yangzhou University, Yangzhou 225002, Jiangsu, China; 2 The Key Laboratory of Beam Technology and Material Modification of Ministry of Education, Institute of Low Energy Nuclear Physics, Beijing Normal University, Beijing 100875, China; 3 Beijing Radiation Center, Beijing 100875, China; 4 Center of Theoretical Nuclear Physics, National Laboratory of Heavy Ion Accelerator of Lanzhou, Lanzhou 730000, China

摘要: 基于从头计算方法和半经验势分子动力学，通过计算尿嘧啶分子及其水合尿嘧啶分子运动轨迹的速度自关联函数的傅立叶变换，给出了这些分子的振动频率。通过求解Hessian矩阵，鉴别出这些分子每一个振动频率的振动模式。对孤立的尿嘧啶分子，计算结果能够和实验数据符合。对水合尿嘧啶分子中，尿嘧啶分子的结构和振动频率的改变做了讨论。Based on an ab initio calculation and a semiempirical method, the structural and vibrational frequencies of Uracil and hydrated Uracil are studied by using the Fourier transform of velocity autocorrelation function of trajectories of molecular dynamics simulations. The finite difference harmonic method is also used to assign the vibrational frequency of each mode. It is found the calculation frequencies are in good agreement with the experiment data. The structural and vibrational frequencies of Uracil in hydrated form is discussed.
- 尿嘧啶 /
- 水合尿嘧啶 /
- 结构 /
- 振动 /
- 半经验分子动力学
Abstract: Based on an ab initio calculation and a semiempirical method, the structural and vibrational frequencies of Uracil and hydrated Uracil are studied by using the Fourier transform of velocity autocorrelation function of trajectories of molecular dynamics simulations. The finite difference harmonic method is also used to assign the vibrational frequency of each mode. It is found the calculation frequencies are in good agreement with the experiment data. The structural and vibrational frequencies of Uracil in hydrated form is discussed.
- Uracil /
- hydrated Uracil /
- structure /
- vibration /
- semiempirical molecular dynamics

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尿嘧啶、水合尿嘧啶的结构和振动性质研究

doi: 10.11804/NuclPhysRev.22.04.438

[1]扬州大学物理科学与技术学院,江苏扬州225002 [2]北京师范大学射线技术与材料改性教育部重点实验室;北京师范大学低能核物理研究所,北京100875 [3]北京市辐射中心,北京100875 [4]兰州重离子加速器国家实验室原子核理论中心,廿肃兰州7 30000

收稿日期: 1900-01-01
修回日期: 1900-01-01
刊出日期: 2005-12-20

关键词:

尿嘧啶 /

水合尿嘧啶 /

结构 /

振动 /

半经验分子动力学

摘要: 基于从头计算方法和半经验势分子动力学，通过计算尿嘧啶分子及其水合尿嘧啶分子运动轨迹的速度自关联函数的傅立叶变换，给出了这些分子的振动频率。通过求解Hessian矩阵，鉴别出这些分子每一个振动频率的振动模式。对孤立的尿嘧啶分子，计算结果能够和实验数据符合。对水合尿嘧啶分子中，尿嘧啶分子的结构和振动频率的改变做了讨论。Based on an ab initio calculation and a semiempirical method, the structural and vibrational frequencies of Uracil and hydrated Uracil are studied by using the Fourier transform of velocity autocorrelation function of trajectories of molecular dynamics simulations. The finite difference harmonic method is also used to assign the vibrational frequency of each mode. It is found the calculation frequencies are in good agreement with the experiment data. The structural and vibrational frequencies of Uracil in hydrated form is discussed.