物理化学学报 >> 1988, Vol. 4 >> Issue (06): 645-648.doi: 10.3866/PKU.WHXB19880615

研究简报 上一篇    下一篇

硼烷的垂直电离势的EOM/电子传播算子——方法计算

黄明宝; 潘道皑   

  1. 中国科技大学近代化学系; 华东师范大学化学系
  • 收稿日期:1987-04-10 修回日期:1987-11-16 发布日期:1988-12-15
  • 通讯作者: 黄明宝

EOM/PROPAGATOR CALCULATIONS OF VERTICAL IONIZATION POTENTIALS OF B2H6

Huang Mingbao;
Pan Daokai   

  1. Department of Modern Chemisty; University of Science and Technology of China; Hefei; China
    Department of Chemistry; East China Normal University; Shanghai; China
  • Received:1987-04-10 Revised:1987-11-16 Published:1988-12-15
  • Contact: Huang Mingbao

Abstract: The vertical ionization potentials of B_2H_6 were calculated by means of the EOM/propagator method with a second-order approximation treatment. We used the 3-21G basis sets without adding polarization functions. The calculated ionization potentials are in good agreement with experimental values.