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 perturbat...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.展开更多
This paper reports that the splitting of potential energy curves for the low-lying or low excited states for hydride molecules （cations） （MgH, AlH^＋, SiH, PH^＋, SH,ClH^＋） of the third period under Spin-Orbit Co...This paper reports that the splitting of potential energy curves for the low-lying or low excited states for hydride molecules （cations） （MgH, AlH^＋, SiH, PH^＋, SH,ClH^＋） of the third period under Spin-Orbit Coupling has been calculated by using the Spin-Orbit Multi-Configuration Quasi-Degenerate Perturbation Theory （SO-MCQDPT） method. Then, spectroscopic constants of the split states have been derived from the Murrell-Sorbie function. The calculated dissociation energies for the spectrum branch terms have been given, respectively. The spectroscopic constants and dissociation energies for the spectrum branch terms are given for the first time in this paper.展开更多
基金Project supported by the National Natural Science Foundation of China （Grant No 10376022）.
文摘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)
文摘This paper reports that the splitting of potential energy curves for the low-lying or low excited states for hydride molecules （cations） （MgH, AlH^＋, SiH, PH^＋, SH,ClH^＋） of the third period under Spin-Orbit Coupling has been calculated by using the Spin-Orbit Multi-Configuration Quasi-Degenerate Perturbation Theory （SO-MCQDPT） method. Then, spectroscopic constants of the split states have been derived from the Murrell-Sorbie function. The calculated dissociation energies for the spectrum branch terms have been given, respectively. The spectroscopic constants and dissociation energies for the spectrum branch terms are given for the first time in this paper.
