中国物理B ›› 2006, Vol. 15 ›› Issue (5): 998-1003.doi: 10.1088/1009-1963/15/5/022
高涛1, 陈东1, 李跃勋1, 张云光1, 朱正和1, 李桂霞2
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
摘要: 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 $X^{2}\Pi _{3/2}$.
中图分类号: (Potential energy surfaces)