铜原子单激发态3d104p2P1/2的光电离（英文）  

Photoionization of Excited State 3d104p2P1/2 of Cu

作　　者：顾素洁 万建杰[1] 郭娜 马新文[2] GU Sujie;WAN Jianjie;GUO Na;MA Xinwen(College of Physics and Electronic Engineering,Northwest Normal University,Lanzhou 730070,China;Institute of Modern Physics,Chinese Academy of Sciences,Lanzhou 730000,China)

机构地区：[1]西北师范大学物理与电子工程学院,兰州730070 [2]中国科学院近代物理研究所,兰州730000

出　　处：《原子核物理评论》2019年第3期357-366,共10页Nuclear Physics Review

基　　金：National Natural Science Foundation of China(11320101003,11204243);Scientific Research Foundation of Physics of CPEE NWNU~~

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3d^104p2P1/2、双激发态3d94s(3D)5s4D3/2,1/2,3d94s(3D)5s2D3/2,3d94s(1D)5s2D3/2以及离子态3d101S0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3d94s(3D)5s4D3/2,1/2,3d94s(3D)5s2D3/2,3d94s(1D)5s2D3/2和离子态3d101S0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 e V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3d^104p2P1/2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3d94s(3D)5s4D3/2,1/2、3d94s(3D)5s2D3/2和3d94s(1D)5s2D3/2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。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 3d^104p p2P1/2,the doubly excited states 3d94s(3D)5 s4D3/2,1/2,3d94 s(3D)5 s2 D3/2,3d94 s(1D)5 s2D3/2 and the ionic state 3d101S0.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 e V between the doubly excited states 3d94 s(D)5 s4D3/2,1/2,3d94 s(3 D)5 s2 D3/2,3d94 s(1 D)5 s2 D3/2 and the ionic state 3d101 S0 with the singly excited state3d^104p 2 P1/2,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 3d^104p 2 P1/2 of copper is obtained,where the interference effects can be considered between direct photoionization and photoexcitation autoionization.The resonances 3d94 s(3 D)5 s4 D3/2,1/2,3d94 s(3 D)5 s2 D3/2,3d94 s(1 D)5 s2 D3/2 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.

关 键 词：多组态Dirac-Hartree-Fock(MCDHF)方法 单激发态 双激发态 铜原子 光电离截面 

分 类 号：O56[理学—原子与分子物理]