Ab initio electronic structure and transition properties of CH+ isotope series including spin-orbit coupling
Ab initio electronic structure and transition properties of CH+ isotope series including spin-orbit coupling
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CH 同位素系列的从头算电子结构和跃迁性质，包括自旋轨道耦合
DOI：
10.1016/j.comptc.2017.08.023
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发表时间：
2017
影响因子：
2.8
通讯作者：
Wan Mingjie
中科院分区：
文献类型：
--
作者：
Gao Yufeng;Wu Tiantian;Wan Mingjie
采用aug-cc-pV 6 Z基组，采用完全活性空间自洽场（CASSCF）和多参考组态相互作用（MRCI）方法，计算了X-1 Sigma（+），a（3）Pi和A（1）Pi态的从头算势能曲线（佩奇）和跃迁偶极矩（TDM）.计算了A（1）Pi（V '）-> X-1 Sigma（+）（V”）电子振动跃迁的Franck-Condon因子（FCF）、辐射寿命和振子强度。特别地，首次计算了a（3）Pi（+）（V）-> X（1）Sigma（+）（V）和a（3）Pi（1）（V）-> X（1）Sigma（+）（V）跃迁的时间微分方程、辐射寿命和振子强度f值。此外，还讨论了CH ~+分子离子激光冷却的可能性。
Ab initio potential energy curves (PECs) and transition dipole moments (TDMs) have been calculated for the X-1 Sigma(+), a (3)Pi and A (1)Pi states using the complete active space self-consistent field (CASSCF) and multi reference configuration interaction (MRCI) method with the aug-cc-pV6Z basis set. Franck-Condon factors (FCFs), radiative lifetimes and oscillator strengths were calculated for A(1)Pi (V') -> X-1 Sigma(+) (V") vibronic transitions. In particular, the TDMs, radiative lifetimes and oscillator strengths f-values for a(3)Pi(+)(V) -> X (1)Sigma(+) (V) and a(3)Pi(1) (V) -> X (1)Sigma(+) (V) transitions were calculated here for the first time. In.addition, the probability of laser cooling of CH+ molecular ion was discussed.