Acta Chimica Sinica ›› 1996, Vol. 54 ›› Issue (8): 756-763. Previous Articles     Next Articles

Original Articles

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

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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