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
利用多组态Dirac-Hartree-Fock方法对类碳等电子序列(Z=10,14,32,36,50)1s^(2)2s^(2)2p^(2)和1s^(2)2s2p^(3)组态的能级结构和电偶极跃迁行为进行理论研究.在构建充分包含电子关联效应、规模适当的波函数后,考虑Breit相互作用、量子电...利用多组态Dirac-Hartree-Fock方法对类碳等电子序列(Z=10,14,32,36,50)1s^(2)2s^(2)2p^(2)和1s^(2)2s2p^(3)组态的能级结构和电偶极跃迁行为进行理论研究.在构建充分包含电子关联效应、规模适当的波函数后,考虑Breit相互作用、量子电动力学效应和原子核质量效应,比较分析了价-价关联效应、实-价关联效应和实-实关联效应对原子态激发能的影响,完成了原子态激发能的高精度理论计算.与其他理论结果相比,本文计算的Ne V离子的激发能结果与NIST(National Institute of Standards and Technology)数据最为接近;其他离子的激发能也具有较好的精度.在此基础上,结合LS耦合的原子态混合成分和NIST数据,对出现的原子态命名情况进行分析,推测了相应的原子态命名.本文还计算了组态间电偶极跃迁的谱线波长、跃迁速率、线强和加权振子强度,Ne V和Si IX离子的谱线波长与NIST数据符合得很好,相对误差小于0.62%;跃迁速率与其他理论结果比较一致.另外,本文计算得到的Babushkin和Coulomb两种规范的电偶极跃迁参数具有良好的一致性,进一步证明了本文采用的理论方法的准确性和可靠性.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.
文摘利用多组态Dirac-Hartree-Fock方法对类碳等电子序列(Z=10,14,32,36,50)1s^(2)2s^(2)2p^(2)和1s^(2)2s2p^(3)组态的能级结构和电偶极跃迁行为进行理论研究.在构建充分包含电子关联效应、规模适当的波函数后,考虑Breit相互作用、量子电动力学效应和原子核质量效应,比较分析了价-价关联效应、实-价关联效应和实-实关联效应对原子态激发能的影响,完成了原子态激发能的高精度理论计算.与其他理论结果相比,本文计算的Ne V离子的激发能结果与NIST(National Institute of Standards and Technology)数据最为接近;其他离子的激发能也具有较好的精度.在此基础上,结合LS耦合的原子态混合成分和NIST数据,对出现的原子态命名情况进行分析,推测了相应的原子态命名.本文还计算了组态间电偶极跃迁的谱线波长、跃迁速率、线强和加权振子强度,Ne V和Si IX离子的谱线波长与NIST数据符合得很好,相对误差小于0.62%;跃迁速率与其他理论结果比较一致.另外,本文计算得到的Babushkin和Coulomb两种规范的电偶极跃迁参数具有良好的一致性,进一步证明了本文采用的理论方法的准确性和可靠性.
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。
