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 and 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 $A^{2}\Sigma ^{ +}$ 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 $X^{2}\Pi _{3/2}$. |
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| Keywords: | SOC SO--MCQDPT method spectroscopic
constants OH radical |
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