The splitting of low-lying or low excited states for hydride molecules (cations) of the third period under spin-orbit coupling  

作　　者：李桂霞 高涛 张云光 

机构地区：[1]Qingdao Agriculture University [2]Institute of Atomic and Molecular Physics, Sichuan University

出　　处：《Chinese Physics B》2008年第6期2040-2047,共8页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant No 10376022)

摘　　要：This paper reports that the splitting of potential energy curves for the low-lying or low excited states for hydride molecules （cations） （MgH, AlH^＋, SiH, PH^＋, SH,ClH^＋） of the third period under Spin-Orbit Coupling has been calculated by using the Spin-Orbit Multi-Configuration Quasi-Degenerate Perturbation Theory （SO-MCQDPT） method. Then, spectroscopic constants of the split states have been derived from the Murrell-Sorbie function. The calculated dissociation energies for the spectrum branch terms have been given, respectively. The spectroscopic constants and dissociation energies for the spectrum branch terms are given for the first time in this paper.This paper reports that the splitting of potential energy curves for the low-lying or low excited states for hydride molecules （cations） （MgH, AlH^＋, SiH, PH^＋, SH,ClH^＋） of the third period under Spin-Orbit Coupling has been calculated by using the Spin-Orbit Multi-Configuration Quasi-Degenerate Perturbation Theory （SO-MCQDPT） method. Then, spectroscopic constants of the split states have been derived from the Murrell-Sorbie function. The calculated dissociation energies for the spectrum branch terms have been given, respectively. The spectroscopic constants and dissociation energies for the spectrum branch terms are given for the first time in this paper.

关 键 词：SOC hydrides spectroscopic constants SO-MCQDPT method 

分 类 号：O561[理学—原子与分子物理]