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Chinese Physics, 2006, Vol. 15(5): 998-1003    DOI: 10.1088/1009-1963/15/5/022
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

The splitting of low-lying states for hydroxyl molecule under spin--orbit coupling

Li Gui-Xia (李桂霞)ab, Gao Tao (高涛)a, Chen Dong (陈东)a, Li Yue-Xun (李跃勋)a, Zhang Yun-Guang (张云光)a, Zhu Zheng-He (朱正和)a
a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b Laiyang Agriculture College, Qingdao 266109, China
Abstract  The splitting of potential energy curves for the states $X^{2}\Pi _{3/2}$, $^{2}\Pi _{1/2}$ and $A^{2}\Sigma ^{ +}$ of hydroxyl OH under spin--orbit coupling (SOC) has been calculated by using the SO multi-configuration quasi-degenerate perturbation theory (SO-MCQDPT). Their Murrell--Sorbie (M--S) potential functions have been derived, then, the spectroscopic constants for $X^{2}\Pi _{3/2}$,$^{ 2}\Pi _{1/2}$ and $A^{2}\Sigma ^{ + }$ have been derived from the M--S function. The calculated dissociation energies for the three states are $D_{0}$[OH($X^{2}\Pi _{3/2})$]=34966.632cm$^{-1}$, $D_{0}$[OH($^{2}\Pi _{1/2})$]=34922.802cm$^{-1}$, and $D_{0}$[OH($A^{2}\Sigma ^{ + })$]=17469.794cm$^{-1}$, respectively. The vertical excitation energy $\nu [ {{ }^2\Pi _{1/2} ( {\nu = 0} ) \to {X}{ }^2\Pi _{3/2} ( {\nu = 0} )} ] = 139.6{\rm cm}^{-{\rm 1}}$. All the spectroscopic data for the $X^{2}\Pi _{3/2}$ and $^{2}\Pi _{1/2 }$ are given for the first time except the dissociation energy of $X^{2}\Pi _{3/2}$.
Keywords:  SOC      SO--MCQDPT method      spectroscopic constants      OH radical  
Received:  10 October 2005      Revised:  26 December 2005      Accepted manuscript online: 
PACS:  31.50.-x (Potential energy surfaces)  
  31.15.xp (Perturbation theory)  
  33.15.Fm (Bond strengths, dissociation energies)  
  33.15.Pw (Fine and hyperfine structure)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No 10376022).

Cite this article: 

Li Gui-Xia (李桂霞), Gao Tao (高涛), Chen Dong (陈东), Li Yue-Xun (李跃勋), Zhang Yun-Guang (张云光), Zhu Zheng-He (朱正和) The splitting of low-lying states for hydroxyl molecule under spin--orbit coupling 2006 Chinese Physics 15 998

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