The splitting of low-lying states for hydroxyl molecule under spin--orbit coupling |
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| Authors: | Li Gui-Xi Gao Tao Chen Dong Li Yue-Xun Zhang Yun-Guang Zhu Zheng-He |
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| Affiliation: | Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; Laiyang Agriculture College, Qingdao 266109, China |
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| Abstract: | The splitting of potential energy curves for the states$X^{2}Pi _{3/2}$, $^{2}Pi _{1/2}$ and $A^{2}Sigma ^{ +}$ ofhydroxyl OH under spin--orbit coupling (SOC) has been calculated byusing the SO multi-configuration quasi-degenerate perturbation theory(SO-MCQDPT). Their Murrell--Sorbie (M--S) potential functions have beenderived, then, the spectroscopic constants for $X^{2}Pi _{3/2}$,$^{2}Pi _{1/2}$ and $A^{2}Sigma ^{ + }$ have been derived from theM--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. Thevertical excitation energy $nu [ {{ }^2Pi _{1/2} ( {nu = 0}) to {X}{ }^2Pi _{3/2} ( {nu = 0} )} ] =139.6{rm cm}^{-{rm 1}}$. All the spectroscopic data for the$X^{2}Pi _{3/2}$ and $^{2}Pi _{1/2 }$ are given for thefirst time except the dissociation energy of $X^{2}Pi _{3/2}$. |
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| Keywords: | SOC SO--MCQDPT method spectroscopicconstants OH radical |
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