化学学报 ›› 1994, Vol. 52 ›› Issue (6): 562-566. 上一篇    下一篇

研究论文

H~3^+的精确量子化学计算

杨捷;梁国明;田安民;顾健德;鄢国森;唐敖庆;李前树   

  1. 四川大学化学系;吉林大学理论化学研究所
  • 出版日期:1994-06-15 发布日期:1994-06-15

Accurate quantum chemistry calculations of H~3^+

YANG JIE;LIANG GUOMING;TIAN ANMIN;GU JIANDE;YAN GUOSEN;TANG AOQING;LI QIANSHU   

  • Online:1994-06-15 Published:1994-06-15

本文采用组态相互作用方法(CI), 对H~3^+的基态和三个低激发态3^A~1,1^A~1和3^Σ~u^+进行了计算研究。结果表明, 键函数方法不失为一个可供选择的精确量子化学计算方法。

关键词: 计算, 量子化学, 氢离子, 激发态, 基态, 函数, 国家教委高等学校博士学科点专项科研基金

Second-order CI calcns. with a Gaussian basis plus bond functions were done for the ground state and three excited states of H3+. The good results obtained show that the bond-function method can be used as an efficient technique in the accurate quantum-chem. calcns.

Key words: CALCULATION, QUANTUM CHEMISTRY, HYDROGEN ION, EXCITED STATE, GROUND STATE, FUNCTION

中图分类号: