| MINDO/3级别上的最大重迭对称性分子轨道 |
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| 引用本文： | 叶世勇,汪凌云,湛昌国. MINDO/3级别上的最大重迭对称性分子轨道[J]. 安徽师范大学学报(自然科学版), 2002, 25(3): 249-253. DOI: 10.3969/j.issn.1001-2443.2002.03.011 |
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| 作者姓名： | 叶世勇 汪凌云 湛昌国 |
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| 作者单位： | 1. 安徽师范大学,化学与材料科学学院,安徽,芜湖,241000;2. 华中,师范大学,化学系,湖北,武汉,430070 |
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| 基金项目： | 安徽省教育厅科研项目;2002KJ119; |
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| 摘 要： | 建立了MINDO/3级别上的最大重迭对称性分子轨道计算方案 (MOSMO).并采用通常的半经验分子轨道方法MINDO/3级别中完全相同的参数方案,计算了各种分子的几何参数、电离能、能级等,所得结果与实验值及MINDO/3半经验分子轨道方法计算结果相符,说明提出的计算方案是可行的.同时,由于提出的计算方案过程简单,更易推广使用到从头算方法难以解决的大分子体系和超分子体系的结构和性质研究.
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| 关 键 词： | 最大重迭对称性分子轨道 MINDO/3 半经验分子轨道方法 |
| 文章编号： | 1001-2443(2002)03-0249-05 |
| 修稿时间： | 2001-11-23 |
MAXIMUM OVERLAP SYMMETRY MOLECULAR ORBITAL CALCULATION UNDER MINDO/3 APPROXIMATION |
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| YE Shi yong ,WANG Ling yun ,ZHAN Chang guo. MAXIMUM OVERLAP SYMMETRY MOLECULAR ORBITAL CALCULATION UNDER MINDO/3 APPROXIMATION[J]. Journal of Anhui Normal University(Natural Science Edition), 2002, 25(3): 249-253. DOI: 10.3969/j.issn.1001-2443.2002.03.011 |
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| Authors: | YE Shi yong WANG Ling yun ZHAN Chang guo |
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| Affiliation: | YE Shi yong 1,WANG Ling yun 1,ZHAN Chang guo 2 |
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| Abstract: | A basic calculation procedure for the MOSMO method under MINDO/3 approximation is presented in this paper and performed by using the same parameter as those used in the ordinary MINDO/3 method. The calculated results are close to those obtained by use of the ordinary MINDO/3 calculation and experimental data illustrating that presented procedure is reasonable. Due to its simplicity, the presented calculation procedure may be feasible even in very large molecular systems. |
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| Keywords: | maximum overlap symmetry molecular orbital MINDO/3 approximation molecular orbital calculation method |
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