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化学学报
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化学学报 ›› 1996, Vol. 54 ›› Issue (8): 756-763. 上一篇    下一篇

研究论文

HO^3^5Cl, HO^3^7Cl, DO^3^5Cl和DO^3^7Cl的振动激发态光谱研究

谢军楷;谢代前;鄢国森   

  1. 四川大学化学系
  • 发布日期:1996-08-15

Studies of vibrational excited states for molecules HO^3^5Cl, HO^3^7Cl, DO^3^5Cl and DO^3^7Cl

XIE JUNKAI;XIE DAIQIAN;YAN GUOSEN   

  • Published:1996-08-15

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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HOCl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^3^7Cl取代后的HO^3^7Cl,DO^3^5Cl和DO^3^7Cl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。

关键词: 激发态, 同位素效应, 自洽场, 氢同位素, 组态, 氯同位素, 次氯酸, 势能面, 国家教委高等学校博士学科点专项科研基金

In the present paper, the spectra of vibrational excited states for molecules (HO^3^5Cl, HO^3^7Cl, DO^3^5Cl and DO^3^7Cl) have been calculated using self consistant field configuration interaction (SCF-CI) approach. In these molecules (HO^3^7Cl, DO^3^5Cl and DO^3^7), the frequency shifts relative to HOCl species have been calculated out. These theoretical values is in agreement with observed values. From these calculated values on the vibrational excited states of molecules HO^3^5Cl, HO^3^7Cl, DO^3^5Cl and DO^3^7Cl, some unobserved vibrational excited states and their isotopic effects have been predicted based on the new potential energy surface of HOCl molecule.

Key words: EXCITED STATE, ISOTOPE EFFECT, SELF-CONSISTENT FIELD, HYDROGEN ISOTOPES, CONFIGURATION, CHLORINE ISOTOPES, HYPOCHLORIC ACID, POTENTIAL ENERGY SURFACES

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