摘要
本文采用键表自洽场方法计算H_3体系的势能面,完成了用键表相互作用和多键表自洽场方法计算H_3体系的程序编写和计算,讨论了各种近似条件下键表方法的特点,得到一些对价键方法应用具有建设性意义的结论。
The potential energy surfaces of H3 are calculated by using the self-consistent field method of bonded tableaux. The programs for the bonded tableau interaction and multibonded tableau self-consistent field and the calculations for H3 are implemented. The feature of bonded tableau method under some approximate conditions is discussed, and some suggestive conclusions for the application of valence bond method are obtained.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1992年第3期386-389,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
关键词
H3
势能面
键表
自洽场
H3 potential energy surface, Bonded tableau, Self-consistent field