摘要
本文使用组态相互作用(CI)与多组态自洽场(MCSCF)相结合的方法,对H_5^+进行了研究。得到H_5^+为H_3^+·H_2复合体的新构型,属C_2点群。且给出了H_5^+的电子激发态能量。
The configuration and electronic excited states for H_5^+ are studied by using the conbination method of CI-MCSCF. A new result in the geometric of H_5^+ is given. The electronic energy of the excited states is calculated. Furthermore, it is possible to predict the electronic spectrum of H_5^+.
出处
《化学研究与应用》
CAS
CSCD
1991年第4期28-33,共6页
Chemical Research and Application
基金
国家自然科学基金
