高等学校化学学报

高等学校化学学报 ›› 1992, Vol. 13 ›› Issue (3): 386.

• 论文 • 上一篇    下一篇

H3势能面的键表方法计算

吴玮, 张乾二   

  1. 厦门大学化学系, 物理化学研究所, 厦门, 361005
  • 收稿日期:1991-06-20 出版日期:1992-03-24 发布日期:1992-03-24
  • 通讯作者: 吴玮
  • 基金资助:

    国家自然科学基金

Bonded-Tableau Calculation of the Potential Energy Surfaces of H3

WU Wei, ZHANG Qian-er   

  1. Department of Chemistry and Institute of Physical Chemistry, Xiamen University, Xiamen, 361005
  • Received:1991-06-20 Online:1992-03-24 Published:1992-03-24

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摘要： 本文采用键表自洽场方法计算H3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H3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。

关键词: H3势能面, 键表, 自洽场

Abstract: 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.

Key words: H3 potential energy surface, Bonded tableau, Self-consistent field

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