HO^(35)Cl,HO^(37)Cl,DO^(35)Cl和DO^(37)Cl的振动激发态光谱研究

Studies of Vibrational Excited States for Molecules HO^(35)C1, HO^(37)C1, DO^(35)C1 and DO^(37)C1

本文用自洽场组态相互作用方法(SCF-CI)精确计算了次氯酸分子HOCI的振动激发态的能级以及次氯酸分子中的H和Cl分别被D和^(37)CI取代后的HO^(37)Cl,DO^(35)Cl和DO^(37)Cl的同位素效应,这些理论计算值与已有的实验结果吻合较好,还预测了一些尚未观测到的谱线频率及同位素效应.

In the present paper, the spectra of vibrational excited states for molecules (HO35Cl, HO37Cl, DO35Cl and DO37Cl) have been calculated using self consistent field configuation interaction (SCF - CI)approach. In these molecules(HO37Cl, DO35Cl and DO37Cl), the frequency shifts relative to HOC1 species have been calculated out . These theoretical values is in agreement with observed values. From these calculated values on the vibratonal excited states of molecules HO35Cl, HO37Cl, DO35Cl and DO37Cl, some unobserved vibrational excited states and their isotopic effects have been predicted based on the new potential energy surface of HOCl molecule.