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
Relativistic configuration interaction calculations for the states of 1s^22s^2, 1s^22s3l （l = s,p,d） and 1s^22p31 （l=s,p,d） configurations of iron are carried out using relativistic configuration interaction （RCI...Relativistic configuration interaction calculations for the states of 1s^22s^2, 1s^22s3l （l = s,p,d） and 1s^22p31 （l=s,p,d） configurations of iron are carried out using relativistic configuration interaction （RCI） and multi-configuration Dirac-Fock （MCDF） method in the active interaction approach. In the present calculation, a large-scale configuration expansion was used in describing the target states. These results are extensively compared with other available calculative and experimental and observed values, the corresponding present results are in good agreement with experimental and observed values, and some differences are found with other available calculative values. Because more relativistic effects are considered than before, the present results should be more accurate and reliable.展开更多
A semi-empirical atomic structure model method is developed in the framework of a relativistic case. This method starts from Dirac-Fock calculations using B-spline basis set. The core-valence electron correction is th...A semi-empirical atomic structure model method is developed in the framework of a relativistic case. This method starts from Dirac-Fock calculations using B-spline basis set. The core-valence electron correction is then treated in a semiempirical core polarization potential. As an application, the polarization properties of alkali metal atoms, including the static polarizabilities and long-range two-body dispersion coefficients, have been calculated. Our results are in good agreement with the results obtained from ab initio relativistic many-body perturbation method and the available experimental measurements.展开更多
Energy levels, wavelengths, transition rates, oscillator strengths, and lifetimes between the 2s22p23P1,2s22p23P2,and 2s2p35S2 levels of ions in the carbon-like （C-like） isoelectronic sequence （nuclear charges Z=7...Energy levels, wavelengths, transition rates, oscillator strengths, and lifetimes between the 2s22p23P1,2s22p23P2,and 2s2p35S2 levels of ions in the carbon-like （C-like） isoelectronic sequence （nuclear charges Z=7-92） are calculated in the valence and core-valence limits using the multiconfiguration Dirac–Fock method. The Breit interaction, quantum electrodynamics （QED）, and finite nuclear mass effects are taken into account in subsequent relativistic configuration-interaction calculations. The calculated energies and transition rates are compared with the critically evaluated experimental values and other recent calculated results. Our calculated data are in good agreement with these data.展开更多
Energy levels, radiative rates, and lifetimes are calculated for all levels of 3s23p, 3s23d, 3s3p2, 3s3d2, 3s3p3d, 3p23d, 3s3d2, 3p3d2, 3p3, and 3d3 configurations of Al-like tungsten ion （W XLVII）. Multiconfigurati...Energy levels, radiative rates, and lifetimes are calculated for all levels of 3s23p, 3s23d, 3s3p2, 3s3d2, 3s3p3d, 3p23d, 3s3d2, 3p3d2, 3p3, and 3d3 configurations of Al-like tungsten ion （W XLVII）. Multiconfigurational Dirac-Fock （MCDF） method is adopted for calculating energy levels and radiative rates. Oscillator strengths, radiative rates, and line strengths are reported for some E1 transitions from the ground level. Comparisons are made with the available data in the literature and good agreement has been found which confirms the reliability of our results.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
The photo-excitation and Auger decay processes of inner-shell double vacancy states 1s2s2p^6（1,3^S）3s3p of neutral neon atoms have been studied theoretically. Multi-configuration Dirac-Fock （MCDF） calculations hav...The photo-excitation and Auger decay processes of inner-shell double vacancy states 1s2s2p^6（1,3^S）3s3p of neutral neon atoms have been studied theoretically. Multi-configuration Dirac-Fock （MCDF） calculations have been carried out, with electron correlation effects taken into consideration. The relaxation of core and excited orbitals and configuration interaction are found to be crucial to creating the double vacancy states by single photo-absorption. The predominant decay paths for the double vacancy states turn out to be of the LLM Auger decay to 1s 2s^22p^53s（3p）, KLL Auger decay to 1s^22s2p^43s3p, and KLM Auger decay to 1s^22p^63s（3p）. They lead to further Auger decay, creating the neon ions of multiple charge states. For both double and single vacancy states the spectator type of Auger process is dominated in all the Auger decay processes. Theoretical Anger electron spectra are presented for further investigations, experimental and theoretical.展开更多
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National Natural Science Foundation of China(Nos.11764035,11964031,12064037)Natural Science Foundation of Gansu Province(Nos.18JR3RE246,20JR10RA793)Tianshui Normal University“QinglanTalents”Project。
基金supported by the Leshan Teachers College under Grant No.206113
文摘Relativistic configuration interaction calculations for the states of 1s^22s^2, 1s^22s3l （l = s,p,d） and 1s^22p31 （l=s,p,d） configurations of iron are carried out using relativistic configuration interaction （RCI） and multi-configuration Dirac-Fock （MCDF） method in the active interaction approach. In the present calculation, a large-scale configuration expansion was used in describing the target states. These results are extensively compared with other available calculative and experimental and observed values, the corresponding present results are in good agreement with experimental and observed values, and some differences are found with other available calculative values. Because more relativistic effects are considered than before, the present results should be more accurate and reliable.
基金supported by the National Basic Research Program of China(Grant No.2012CB821305)the National Natural Science Foundation of China(Grant Nos.11034009 and 11274246)
文摘A semi-empirical atomic structure model method is developed in the framework of a relativistic case. This method starts from Dirac-Fock calculations using B-spline basis set. The core-valence electron correction is then treated in a semiempirical core polarization potential. As an application, the polarization properties of alkali metal atoms, including the static polarizabilities and long-range two-body dispersion coefficients, have been calculated. Our results are in good agreement with the results obtained from ab initio relativistic many-body perturbation method and the available experimental measurements.
基金the National Natural Science Foundation of China(Grant No.11174213)
文摘Energy levels, wavelengths, transition rates, oscillator strengths, and lifetimes between the 2s22p23P1,2s22p23P2,and 2s2p35S2 levels of ions in the carbon-like （C-like） isoelectronic sequence （nuclear charges Z=7-92） are calculated in the valence and core-valence limits using the multiconfiguration Dirac–Fock method. The Breit interaction, quantum electrodynamics （QED）, and finite nuclear mass effects are taken into account in subsequent relativistic configuration-interaction calculations. The calculated energies and transition rates are compared with the critically evaluated experimental values and other recent calculated results. Our calculated data are in good agreement with these data.
基金D. S. T. (INDIA)U. G. C. (INDIA)the University of Delhi under R & D research programme
文摘Energy levels, radiative rates, and lifetimes are calculated for all levels of 3s23p, 3s23d, 3s3p2, 3s3d2, 3s3p3d, 3p23d, 3s3d2, 3p3d2, 3p3, and 3d3 configurations of Al-like tungsten ion （W XLVII）. Multiconfigurational Dirac-Fock （MCDF） method is adopted for calculating energy levels and radiative rates. Oscillator strengths, radiative rates, and line strengths are reported for some E1 transitions from the ground level. Comparisons are made with the available data in the literature and good agreement has been found which confirms the reliability of our results.
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Project supported by the National Natural Science Foundation of China (Grant Nos 10434100,10774122)the Core-University Program between Japanese Society of Promotion of Science and Chinese Academy of Sciences+1 种基金the Foundation of Center of Theoretical Nuclear Physics of National Laboratory of Heavy Ion Accelerator of Lanzhouthe Foundation of Northwest Normal University (Grant No NWNU-KJCXGC-03-21)
文摘The photo-excitation and Auger decay processes of inner-shell double vacancy states 1s2s2p^6（1,3^S）3s3p of neutral neon atoms have been studied theoretically. Multi-configuration Dirac-Fock （MCDF） calculations have been carried out, with electron correlation effects taken into consideration. The relaxation of core and excited orbitals and configuration interaction are found to be crucial to creating the double vacancy states by single photo-absorption. The predominant decay paths for the double vacancy states turn out to be of the LLM Auger decay to 1s 2s^22p^53s（3p）, KLL Auger decay to 1s^22s2p^43s3p, and KLM Auger decay to 1s^22p^63s（3p）. They lead to further Auger decay, creating the neon ions of multiple charge states. For both double and single vacancy states the spectator type of Auger process is dominated in all the Auger decay processes. Theoretical Anger electron spectra are presented for further investigations, experimental and theoretical.
