摘要
The splitting of potential energy curves for the states X^2Ⅱ3/2, ^2Ⅱ1/2 and A^2∑＋ 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 Sorbic （M-S） potential functions have been derived, then, the spectroscopic constants for X^2Ⅱ3/2, ^2Ⅱ1/2 and A^2∑＋ have been derived from the M-S function. The calculated dissociation energies for the three states are Do[OH（X^2Ⅱ3/2）]=34966,632cm^-1, Do[OH（^2Ⅱ1/2）]=34922.802cm^-1, and Do[OH（A^2∑ ）]=17469.794cm^-1, respectively. The vertical excitation energy u[^2Ⅱ1/2（v = 0） → X^2Ⅱ3/2（v = 0）] = 139.6cm^-1. All the spectroscopic data for the X^2Ⅱ3/2 and ^2Ⅱ1/2 are given for the first time except the dissociation energy of X^2Ⅱ3/2.
The splitting of potential energy curves for the states X^2Ⅱ3/2, ^2Ⅱ1/2 and A^2∑＋ 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 Sorbic （M-S） potential functions have been derived, then, the spectroscopic constants for X^2Ⅱ3/2, ^2Ⅱ1/2 and A^2∑＋ have been derived from the M-S function. The calculated dissociation energies for the three states are Do[OH（X^2Ⅱ3/2）]=34966,632cm^-1, Do[OH（^2Ⅱ1/2）]=34922.802cm^-1, and Do[OH（A^2∑ ）]=17469.794cm^-1, respectively. The vertical excitation energy u[^2Ⅱ1/2（v = 0） → X^2Ⅱ3/2（v = 0）] = 139.6cm^-1. All the spectroscopic data for the X^2Ⅱ3/2 and ^2Ⅱ1/2 are given for the first time except the dissociation energy of X^2Ⅱ3/2.
基金
Project supported by the National Natural Science Foundation of China （Grant No 10376022）.
