| PM3级别上的最大重迭对称性分子轨道 |
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| 引用本文： | 黄荣谊,杨萍,叶世勇.PM3级别上的最大重迭对称性分子轨道[J].安庆师范学院学报(自然科学版),2007,13(2):49-51,63. |
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| 作者姓名： | 黄荣谊 杨萍 叶世勇 |
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| 作者单位： | 安徽师范大学,化学与材料科学学院,安徽,芜湖,241000;安庆师范学院,化学化工学院,安徽,安庆,246011;安徽师范大学,化学与材料科学学院,安徽,芜湖,241000 |
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| 基金项目： | 安徽师范大学专项科研基金项目资助(2006XZX10) |
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| 摘 要： | 本文提出了PM3级别上的最大重迭对称性分子轨道计算方案,采用通常的半经验分子轨道方法PM3级别中完全相同的参数,计算了各种分子的几何参数、电离能等,所得结果与实验值及PM3半经验分子轨道方法计算结果相符,说明该计算方案是可行的。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 PM3 半经验分子轨道方法 |
| 文章编号： | 1007-4260（2007）02-0049-03 |
| 修稿时间： | 2007-01-16 |
Maximum Overlap Symmetry Molecular Orbital Calculation under PM3 Approximation |
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| HUANG Rong-yi,YANG ping,YE Shi-yong.Maximum Overlap Symmetry Molecular Orbital Calculation under PM3 Approximation[J].Journal of Anqing Teachers College(Natural Science Edition),2007,13(2):49-51,63. |
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| Authors: | HUANG Rong-yi YANG ping YE Shi-yong |
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| Institution: | 1. College of Chemistry and Material Science,AnHui Normal University,WuHu 24100,China~ 2. School of Chemistry and Chemical Industry,Anqing Teachers CoUege,Anqing 246011,China |
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| Abstract: | A basic calculation procedure for the MOSMO method under PM3 approximation is presented in this paper and performed by using the same parameter as those used in the ordinary PM3 method.The calculated results are close to those obtained by use of PM3 method 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 PM3 approximation semiemprical molecular orbital method |
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