The multi-configuration Dirac-Fock （MCDF） method is implemented to study doubly excited 2s2p 1,3^P1 resonances of the helium atom and the interference between photoionization and photoexcitation autoionization proce...The multi-configuration Dirac-Fock （MCDF） method is implemented to study doubly excited 2s2p 1,3^P1 resonances of the helium atom and the interference between photoionization and photoexcitation autoionization processes. In order to reproduce the totM photoionization sprectra, the excited energies from the ground 1s^2 ^1S0 state to the doubly excited 2s2p 1,3^P1 states and the relevant Auger decay rates and widths are calculated in detail. Furthermore, the interference profile determined by the so-called Fano parameters q and p2 is also reproduced. Good agreement is found between the present results and other available theoretical and experimental results. This indeed shows a promising way to investigate the Fano resonances in photoionization of atoms within the MCDF scheme, although there are some discrepancies in the present calculations of the 2s2p 3^P1 state.展开更多
Discrete Shannon entropy is applied to describe the information in a multiconfiguration Dirac Fock wavefunction. The dependence of Shannon entropy is shown as enlarging the configuration space and it can reach saturat...Discrete Shannon entropy is applied to describe the information in a multiconfiguration Dirac Fock wavefunction. The dependence of Shannon entropy is shown as enlarging the configuration space and it can reach saturation when there are enough configuration state wavefunctions to obtain the convergent energy levels; that is, the calculation procedure in multiconfiguration Dirae Fock method is an entropy saturation process. At the same accuracy level, the basis sets for the smallest entropy are best able to describe the energy state. Additionally, a connection between the sudden change of Shannon information entropies and energy level crossings along with isoelectronic sequence can be set up, which is helpful to find the energy level crossings of interest in interpreting and foreseeing the inversion scheme of energy levels for an x-ray laser.展开更多
This paper calculates the transition wavelengths and probabilities of the two-electron and one-photon （TEOP） transition from the （3s1/2^-14dj）J=1,2 to （3P3/2^-14s1/2）J=1 and the （3P1/2^-14s1/2）J=1 to （3dj^-1...This paper calculates the transition wavelengths and probabilities of the two-electron and one-photon （TEOP） transition from the （3s1/2^-14dj）J=1,2 to （3P3/2^-14s1/2）J=1 and the （3P1/2^-14s1/2）J=1 to （3dj^-14dj＇）J=1,2 for highly charged Ni-like ions with atomic number Z in the range 47 〈 Z 〈 92. In the calculations, the multi-configuration Dirac-Fock method and corresponding program packages GRASP92 and REOS99 were used, and the relativistic effects, correlation effects and relaxation effects were considered systematically. It is found that the TEOP transitions are very sensitive to the correlation of electrons, and the probabilities will be enhanced sharply in some special Z regions along the isoelectronic sequence. The present TEOP transition wavelengths are compared with the available data from some previous publications, good agreement is obtained.展开更多
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)5s2D3/2,3d...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。展开更多
基金supported by the National Natural Science Foundation of China (Grant Nos 10774122 and 10876028)the China/Ireland Science and Technology Collaboration Research Fund (Contract No CI-2004-07)+1 种基金the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No 20070736001)the Foundation of Northwest Normal University of China (Grant No NWNU-KJCXGC-03-21)
文摘The multi-configuration Dirac-Fock （MCDF） method is implemented to study doubly excited 2s2p 1,3^P1 resonances of the helium atom and the interference between photoionization and photoexcitation autoionization processes. In order to reproduce the totM photoionization sprectra, the excited energies from the ground 1s^2 ^1S0 state to the doubly excited 2s2p 1,3^P1 states and the relevant Auger decay rates and widths are calculated in detail. Furthermore, the interference profile determined by the so-called Fano parameters q and p2 is also reproduced. Good agreement is found between the present results and other available theoretical and experimental results. This indeed shows a promising way to investigate the Fano resonances in photoionization of atoms within the MCDF scheme, although there are some discrepancies in the present calculations of the 2s2p 3^P1 state.
基金Supported by the National Natural Science Foundation of China under Grant No 11204243the Foundation of Northwest Normal University under Grant No NWNU-LKQN-10-7
文摘Discrete Shannon entropy is applied to describe the information in a multiconfiguration Dirac Fock wavefunction. The dependence of Shannon entropy is shown as enlarging the configuration space and it can reach saturation when there are enough configuration state wavefunctions to obtain the convergent energy levels; that is, the calculation procedure in multiconfiguration Dirae Fock method is an entropy saturation process. At the same accuracy level, the basis sets for the smallest entropy are best able to describe the energy state. Additionally, a connection between the sudden change of Shannon information entropies and energy level crossings along with isoelectronic sequence can be set up, which is helpful to find the energy level crossings of interest in interpreting and foreseeing the inversion scheme of energy levels for an x-ray laser.
基金supported by the National Natural Science Foundation of China (Grant Nos 10434100 and 10774122)the Foundation of China/Ireland Science and Technology Collaboration Research (Grant No CI-2004-07)+2 种基金the Foundation of the Center of Theoretical Nuclear Physics,National Laboratory of Heavy Ion Accelerator of Lanzhouthe Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No 20070736001)the Foundation of Northwest Normal University of China(Grant Nos NWNU-KJCXGC-03-21 and NWNU-QN-2003-28)
文摘This paper calculates the transition wavelengths and probabilities of the two-electron and one-photon （TEOP） transition from the （3s1/2^-14dj）J=1,2 to （3P3/2^-14s1/2）J=1 and the （3P1/2^-14s1/2）J=1 to （3dj^-14dj＇）J=1,2 for highly charged Ni-like ions with atomic number Z in the range 47 〈 Z 〈 92. In the calculations, the multi-configuration Dirac-Fock method and corresponding program packages GRASP92 and REOS99 were used, and the relativistic effects, correlation effects and relaxation effects were considered systematically. It is found that the TEOP transitions are very sensitive to the correlation of electrons, and the probabilities will be enhanced sharply in some special Z regions along the isoelectronic sequence. The present TEOP transition wavelengths are compared with the available data from some previous publications, good agreement is obtained.
基金National Natural Science Foundation of China(11204243)Natural Science Foundation of Gansu Province,China(1506RJYA131)Scientific Research Foundation of Physics of CPEE-NWNU~~
基金National Natural Science Foundation of China(11320101003,11204243)Scientific Research Foundation of Physics of CPEE NWNU~~
文摘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。
