摘要
本文把象1,1,1——三氟乙烷(F_3CCH)这样的分子中的两个同种原子(这儿是C原子)视为化学环境不同的原子进行重造积分计算,并修改了一般微机程序中的重迭积分子程序。
In this paper, the same two ( carbon ) atoms in the molecule similar to F3CCH3 are considered as having different chemical envirouments on condition that overlap integral is performed, and overlap integral subprogram is modified.
出处
《湖北师范学院学报（自然科学版）》
1990年第2期64-67,共4页
Journal of Hubei Normal University(Natural Science)
关键词
重迭积分
轨道指数
化学环境
Overlap integral
Slater orbital exponent
Chemical enviroument.
