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铜原子单激发态3d104p 2P1/2的光电离(英文)

Photoionization of Excited State 3d104p 2P1/2 of Cu

  • 摘要: 铜原子能级结构的理论计算具有非常大的挑战性。本文基于多组态Dirac-Hartree-Fock(MCDHF)方法和相对论组态相互作用(RCI)方法,通过三个大规模的关联模型计算了单激发态3d104p 2P1/2、双激发态3d94s3D)5s4D3/2,1/2,3d94s3D)5s 2D3/2,3d94s1D)5s 2D3/2以及离子态3d10 1S0能级和波函数。结果表明,铜原子能级结构对有限组态空间的选择极其敏感,双激发态3d94s3D)5s 4D3/2,1/2,3d94s3D)5s 2D3/2,3d94s1D)5s 2D3/2和离子态3d10 1S0与单激发态之间的能量差相对于已有实验结果均存在大约-0.4 eV的偏差,而计算得到的共振电子能量与实验结果符合得较好。此外,根据辐射跃迁矩阵元和非辐射跃迁矩阵元计算了双激发态的Fano参数q,并基于Fano理论得到了铜单激发态3d104p 2P1/2的总光电离截面,该理论考虑了直接光电离与光激发自电离之间的干涉效应,即共振3d94s3D)5s 4D3/2,1/2、3d94s3D)5s 2D3/2和3d94s1D)5s 2D3/2具有明显的非对称的Fano轮廓,表明光电离过程与光激发自电离过程之间的干涉对双激发态共振附近的光电离截面轮廓有着极其重要的影响。

     

    Abstract: The calculation of energy level structures is still a challenge for atomic Cu. In the present work, based on the multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic configuration interaction (RCI) methods, three large-scale correlation models have been used to calculate the energies and wavefunctions of the singly excited state 3d104p 2P1/2, the doubly excited states 3d94s(3D)5s 4D3/2,1/2, 3d94s(3D)5s 2D3/2, 3d94s(1D)5s 2D3/2 and the ionic state 3d10 1S0. The results show that the calculated level structures of copper are very sensitive to the choice of finite configuration space. All of the energy differences are less than the existing experimental results by about -0.4 eV between the doubly excited states 3d94s(3D)5s 4D3/2,1/2, 3d94s(3D)5s 2D3/2, 3d94s(1D)5s 2D3/2 and the ionic state 3d10 1S0 with the singly excited state 3d104p 2P1/2, but the calculated resonant electron energies agree well with the experimental results. In addition, according to the radiative and nonradiative transition matrix elements, the Fano parameters q have been calculated for the doubly excited states. Then, the total photoionization cross sections of singly excited state 3d104p 2P1/2 of copper is obtained, where the interference effects can be considered between direct photoionization and photoexcitation autoionization. The resonances 3d94s(3D)5s 4D3/2,1/2, 3d94s(3D)5s 2D3/2, 3d94s(1D)5s 2D3/2 have obvious asymmetrical Fano profiles, which indicates that the interference between photoionization and photoexcitation autoionization has an extremely important influence on the photoionization cross sections near the doubly excited resonances.

     

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