H_3势能面的键表方法计算

Bonded-Tableau Calculation of the Potential Energy Surfaces of H_3

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.