类硼等电子序列高位激发态能级结构及其退激发过程的研究
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摘要
在本文中，我们首次采用多组态相互作用的Rayleigh-Ritz变分方法，系统计算了类硼等电子序列（Z=6-14）外壳层激发四重态高根系列1s~22s2pnl，1s~22p~2nl~4P~(e,o)(m)(n>2; m=1-5)和内壳层激发六重态高根系列1s2s2pnln′l′，1s2p~3nl~6L~(e,o)(m)(L=S, P;m=1-5)的波函数、非相对论能量、精细结构和超精细结构劈裂。本文首次利用鞍点变分方法和鞍点复数转动方法系统计算了类硼等电子序列（Z=6-14）内壳激发二重、四重态1s2s~22p~2，1s2p~4，1s2s(~(1,3)S)2p~(32,4)L (L=S, P, D)的能级、波函数、辐射跃迁及俄歇跃迁率等。我们采用截断变分方法饱和波函数空间，改善体系的非相对论能量，考虑相对论修正和质量极化效应等，计算得到高精度的相对论能量值。根据能量大小、角度自旋分波成分对归一化波函数的贡献、相对论效应的大小三个方面，本文对类硼离子激发态高根系列的能级结构进行了标定。通过高根系列的精细结构劈裂随根的变化，我们验证了标定的能级结构是合理的。考虑量子电动力学（QED）效应和高阶相对论效应，本文报道了类硼五电子系统激发态的辐射跃迁波长、振子强度、辐射跃迁率、辐射跃迁寿命等。振子强度和辐射跃迁率的三种规范显示出很好的一致性，从而表明本文计算得到的波函数具有很高的精度。在此基础上，我们采用鞍点复数转动方法对类硼五电子系统内壳层激发共振态的俄歇电子能量、俄歇跃迁率和俄歇分支率进行了计算。对于类硼五电子内壳层激发二、四重共振态，在总能量的计算过程中，充分考虑了闭通道和开通道耦合作用引起的能量位移修正，本文的理论计算数据和其它理论及实验结果符合的较好。根据量子力学理论，我们对类硼等电子序列内壳激发态俄歇跃迁通道选择定则进行了讨论，分析了不同俄歇跃迁通道的分支率大小。利用本文精确的俄歇跃迁分支率与俄歇电子能量数据，我们对实验报道的类硼离子内壳激发共振态高分辨率的俄歇电子谱线进行了鉴定标识，其中有些谱线属于首次标识。最后，我们分析了类硼等电子序列内壳层激发态总辐射跃迁率和总俄歇跃迁率随核电荷数Z的变化规律。目前，对类硼离子外壳层高位激发态和内壳层激发态的相关理论数据报道还甚少，本文的理论计算结果将为以后的实验提供有价值的理论参考。
In this paper, the Rayleigh-Ritz variational method with multicofiguration interactionwavefunction is used to calculate the wavefuctions, energy levels, fine structure spilttingsand hyperfine structures of the highly excited states1s~22s2pnl and1s~22p~2nl~4P~(e,o)(m)(n>2; m=1-5) and the core-exited sextet states1s2s2pnln′l′and1s2p~3nl~6L~(e,o)(m)(L=S, P;m=15) for the boron isoelectronic sequence (Z=6-14) for the first time. The saddle-pointvariational method and the saddle-point complex-rotation method is carried out on thecore-excited states1s2s~22p~2，1s2p~4，1s2s(~(1,3)S)2p~(32,4)L (L=S, P, D) of the boron isoelectronicsequence (Z=6-14) for the first time. The energy levels, wavefuctions, radiative transitionand Auger transition processes of these core-excited resonances are explored. A restrictedvariational method is used to extrapolate better nonrelativistic energies. Furthermore, therelativistic corrections and the mass polarization are included with first-order perturbationtheory. Configuration structures of the high-root excited state series are identified byenergies, contribution to normalization of Angular-spin components, relativistic corrections.The configuration structures of these excited states are further checked by fine structuresplittings. Good agreement is obtained between the calculated transition wavelengths andexperiment values when the QED effects and higher-order relativistic corrections areincluded. Meanwhile, the oscillator strengths, radiative transition rates, and radiativelifetimes are also obtained. Three alternative forms of the oscillator strengths and radiativetransition rates agree well with each other which indicate that the wavefunctions obtained inthis work are enough accurate. The Auger electron energies, Auger rates and Augerbranching ratios of these core-excited states are calculated by the saddle-pointcomplex-rotation method. Considering the closed-channel and the open-channel couplinginteractions, the energy shifts are obtained for the total energy of the core-exiteddoublet and quartet resonances. Calculated total energies for these core-excited states agreewell with available theoretical and experimental results. The relative Auger branching ratiosof the main decay channels for these resonances are discussed according to the quantummechanics theory. Calculated Auger channel energies and branching ratios are used toidentify high-resolution Auger spectrum lines of B-like ions in the collision experiment.Some lines are identified for the first time. Finally, competitive behaviors of the totalradiative rates and total Auger rates of these core-exicited resonances are reported anddiscussed along with the increase of atomic number Z. So far, there are a few theoretical data for the high-lying multi-excited and core-excited states of the boron isoelectronicsequence. Our calculated results will provide valuable theoretical reference for the futureexperiments.
In this paper, the Rayleigh-Ritz variational method with multicofiguration interactionwavefunction is used to calculate the wavefuctions, energy levels, fine structure spilttingsand hyperfine structures of the highly excited states1s~22s2pnl and1s~22p~2nl~4P~(e,o)(m)(n>2; m=1-5) and the core-exited sextet states1s2s2pnln′l′and1s2p~3nl~6L~(e,o)(m)(L=S, P;m=15) for the boron isoelectronic sequence (Z=6-14) for the first time. The saddle-pointvariational method and the saddle-point complex-rotation method is carried out on thecore-excited states1s2s~22p~2，1s2p~4，1s2s(~(1,3)S)2p~(32,4)L (L=S, P, D) of the boron isoelectronicsequence (Z=6-14) for the first time. The energy levels, wavefuctions, radiative transitionand Auger transition processes of these core-excited resonances are explored. A restrictedvariational method is used to extrapolate better nonrelativistic energies. Furthermore, therelativistic corrections and the mass polarization are included with first-order perturbationtheory. Configuration structures of the high-root excited state series are identified byenergies, contribution to normalization of Angular-spin components, relativistic corrections.The configuration structures of these excited states are further checked by fine structuresplittings. Good agreement is obtained between the calculated transition wavelengths andexperiment values when the QED effects and higher-order relativistic corrections areincluded. Meanwhile, the oscillator strengths, radiative transition rates, and radiativelifetimes are also obtained. Three alternative forms of the oscillator strengths and radiativetransition rates agree well with each other which indicate that the wavefunctions obtained inthis work are enough accurate. The Auger electron energies, Auger rates and Augerbranching ratios of these core-excited states are calculated by the saddle-pointcomplex-rotation method. Considering the closed-channel and the open-channel couplinginteractions, the energy shifts are obtained for the total energy of the core-exiteddoublet and quartet resonances. Calculated total energies for these core-excited states agreewell with available theoretical and experimental results. The relative Auger branching ratiosof the main decay channels for these resonances are discussed according to the quantummechanics theory. Calculated Auger channel energies and branching ratios are used toidentify high-resolution Auger spectrum lines of B-like ions in the collision experiment.Some lines are identified for the first time. Finally, competitive behaviors of the totalradiative rates and total Auger rates of these core-exicited resonances are reported anddiscussed along with the increase of atomic number Z. So far, there are a few theoretical data for the high-lying multi-excited and core-excited states of the boron isoelectronicsequence. Our calculated results will provide valuable theoretical reference for the futureexperiments.
引文
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