物理化学学报 >> 1996, Vol. 12 >> Issue (06): 508-512.doi: 10.3866/PKU.WHXB19960606

研究论文 上一篇    下一篇

CdH分子的量子化学研究

李西平,戴树珊   

  1. 昆明理工大学基础部,昆明 650093|云南大学化学系,昆明 650091
  • 收稿日期:1995-11-13 修回日期:1996-01-03 发布日期:1996-06-15
  • 通讯作者: 李西平

A Study on the Quantum Chemistry of the CdH Molecule

Li Xi-Ping,Dai Shu-Shan   

  1. Department of Basic Science,Kunming University of Science and Technology,Kunming 650093|Department of Chemistry,Yunnan University,Kunming 650091
  • Received:1995-11-13 Revised:1996-01-03 Published:1996-06-15
  • Contact: Li Xi-Ping

摘要:

在相对论赝势从头算全有效空间多组态自洽场方法(CASSCF)基础上,对CdH分子进行了二级电子相关(SOCI)计算,得出此体系几个电子态的电子结构、势能曲线及光谱常数,认为,静态相关效应及动态相关效应对该体系的光谱性质等都有较大影响.

关键词: CdH, CASSCF/SOCI, 光谱常数

Abstract:

 The complete active space SCF (CASSCF) ab initio and second order configuration interaction (SOCI) calculation have been carried out for the electronic structures, the potential energy curves and the spectra constants of CdH molecule. Results show thatthe static interaction and dynamic interaction effects are considerably important for thespectral natures of CdH.

Key words: CdH, CASSCF/SOCI, Spectra constants