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| Maximum Overlap Symmetry Molecular Orbital Calculation under CNDO／2 Approximation | |
| 引用本文： | Ye Shi-Yong,Zhan Chang-Guo(Department of Chemistry,Central China Normal Universijy,Wuhan 430070)(Departnient of Chemrstry,Anhui Normal Universily,Wuhu,Anhui 241000). Maximum Overlap Symmetry Molecular Orbital Calculation under CNDO／2 Approximation[J]. 结构化学, 1994, 0(2) |
| 作者姓名： | Ye Shi-Yong Zhan Chang-Guo(Department of Chemistry Central China Normal Universijy Wuhan 430070)(Departnient of Chemrstry Anhui Normal Universily Wuhu Anhui 241000) |
| 作者单位： | Ye Shi-Yong;Zhan Chang-Guo(Department of Chemistry，Central China Normal Universijy，Wuhan 430070)(Departnient of Chemrstry，Anhui Normal Universily，Wuhu，Anhui 241000) |
| 摘 要： | ＭａｘｉｍｕｍＯｖｅｒｌａｐＳｙｍｍｅｔｒｙＭｏｌｅｃｕｌａｒＯｒｂｉｔａｌＣａｌｃｕｌａｔｉｏｎｕｎｄｅｒＣＮＤＯ／２ＡｐｐｒｏｘｉｍａｔｉｏｎＹｅＳｈｉ－Ｙｏｎｇ；ＺｈａｎＣｈａｎｇ－Ｇｕｏ（ＤｅｐａｒｔｍｅｎｔｏｆＣｈｅｍｉｓｔｒｙ，Ｃｅｎｔｒ... |
Maximum Overlap Symmetry Molecular Orbital Calculation under CNDO/2 Approximation |
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| Ye Shi-Yong,Zhan Chang-Guo. Maximum Overlap Symmetry Molecular Orbital Calculation under CNDO/2 Approximation[J]. Chinese Journal of Structural Chemistry, 1994, 0(2) | |
| Authors: | Ye Shi-Yong Zhan Chang-Guo |
| Abstract: | A basic calculation procedure for the MOSMO method under CNDO/2 approximation is presented in this paper,and performed by using the same parameters as those used in the ordinary CNDO/2 LCAO-MO calculation.The calculated results on the whole are close to those obtained by use of the ordinary CNDO/2 LCAO-MO calculation,illustrating that the presented procedure is reasonable.Due to its simplicity,the presented calculation procedure may be feasible even in very large molecular s ystems. |
| Keywords: | maximum overlap symmetry molecular orbital molecular orbital calculation method CNDO/2 approximation semi-empirical molecular orbital method. |
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