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| H3势能面的键表方法计算 | |
| 引用本文： | 吴玮 张乾二. H3势能面的键表方法计算[J]. 高等学校化学学报, 1992, 13(3): 386-389 |
| 作者姓名： | 吴玮 张乾二 |
| 作者单位： | 厦门大学化学系, 物理化学研究所, 厦门, 361005 |
| 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 |
| 收稿时间： | 1991-06-20 |
Bonded-Tableau Calculation of the Potential Energy Surfaces of H_3 |
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| WU Wei,ZHANG Qian-er. Bonded-Tableau Calculation of the Potential Energy Surfaces of H_3[J]. Chemical Research In Chinese Universities, 1992, 13(3): 386-389 | |
| Authors: | WU Wei ZHANG Qian-er |
| Affiliation: | Department of Chemistry and Institute of Physical Chemistry, Xiamen University, Xiamen, 361005 |
| 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. |
| Keywords: | H3 potential energy surface Bonded tableau Self-consistent field |
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