| 从头算VB-MP2组合方法 |
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| 引用本文： | 宋凌春,鲁兰原,吴玮,曹泽星,张乾二.从头算VB-MP2组合方法[J].高等学校化学学报,2002,23(11):2133-2136. |
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| 作者姓名： | 宋凌春 鲁兰原 吴玮 曹泽星 张乾二 |
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| 作者单位： | 厦门大学化学系, 物理化学研究所, 固体表面物理化学国家重点实验室, 厦门361005 |
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| 基金项目： | 国家自然科学基金 (批准号 :2 0 0 730 33,2 9892 16 6 ,2 980 30 0 6 )资助 |
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| 摘 要： | 提出了一种经济实用的价键计算方法VB-MP2方法.将体系的电子分为非活性电子和活性电子,应用MP2方法计算非活性电子的相关能效应,用VB方法处理活性电子.测试计算表明,该方法保持了价键方法的特点,且计算结果比传统的使用芯-价分离技术的价键方法有较大的改善.
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| 关 键 词： | 从头算 价键理论 VB-MP2 |
| 文章编号： | 0251-0790(2002)11-2133-04 |
| 收稿时间： | 2002-02-21 |
VB-MP2: A Hybrid Method Combining Valence Bond Theory and Many-body Perturbation Theory |
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| SONG Ling-Chun,LU Lan-Yuan,WU Wei ,CAO Ze-Xing,ZHANG Qian-Er.VB-MP2: A Hybrid Method Combining Valence Bond Theory and Many-body Perturbation Theory[J].Chemical Research In Chinese Universities,2002,23(11):2133-2136. |
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| Authors: | SONG Ling-Chun LU Lan-Yuan WU Wei CAO Ze-Xing ZHANG Qian-Er |
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| Institution: | Department of Chemistry, Institute of Physics Chemistry, State Key Laboratory for Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005, China |
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| Abstract: | A practical valence bond method, called VB-MP2, is presented. The method combines valence bond method and many-body perturbation theory by using MP2 method to get the electronic correlation of inactive electrons. The bond energies of some molecules, such as F 2, Cl 2, Br 2, CH 3Li \%etc\%., are computed by using the VB-MP2 method. Testing calculations show that VB-MP2 method has the qualities of a VB method along with a quantitative advantage over VB-only method in comparison with traditional core-valence separation. |
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| Keywords: | Ab initio Valence bond theory VB-MP2 |
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