| Valence bond theoretical study for chemical reactivity |
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| 作者姓名： | 曹泽星 吴玮 张乾二 |
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| 作者单位： | Department of Chemistry，State Key Laboratory for Physical Chemistry of the Solid Surface，Institute of Physical Chemistry，Xiamen University，Xiamen 361005，China |
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| 基金项目： | ProjectsupportedbytheNationalNaturalScienceFoundationofChina (GrantNos.2 97730 36and 2 9892 16 6 ) |
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| 摘 要： | Ｐｒｅｄｉｃｔｉｏｎｏｆｔｈｅｃｈｅｍｉｃａｌｒｅａｃｔｉｖｉｔｙａｎｄｑｕａｎｔｉｔａｔｉｖｅｃａｌｃｕｌａｔｉｏｎｏｆｍｏｌｅｃｕｌａｒｒｅａｃｔｉｏｎｄｙｎａｍｉｃｓｈａｖｅｂｅｅｎａｎｉｎｔｅｒｅｓｉｎｇｓｕｂｊｅｃｔｉｎｔｈｅｏｒｅｔｉｃａｌｃｈｅｍｉｓｔｒｙ.Ｉｎｔｈｅｆｉｆｔｉｅｓａｎｄｓｉｘｔｉｅｓ,ｂａｓｅｄｏｎｔｈｅｓｉｍｐｌｅｍｏｌｅｃｕｌａｒｏｒｂｉｔａｌ(ＭＯ)ａｐｐｒｏａｃｈ,ｔｈｅｆｒｏｎｔｉｅｒｏｒｂｉｔａｌｔｈｅｏｒｙｐｒｏｐｏｓｅｄｂｙＦｕｋｕｉｅｔａｌ.1]ａｎｄ…
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Valence bond theoretical study for chemical reactivity |
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| Zexing Cao,Wei Wu,Qianer Zhang.Valence bond theoretical study for chemical reactivity[J].Science in China(Chemistry),1998,41(6):660-669. |
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| Authors: | Zexing Cao Wei Wu Qianer Zhang |
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| Institution: | 1. Department of Chemistry, State Key Laboratory for Physical Chemistry of the Solid Surface, Institute of Physical Chemistry, Xiamen University, 361005, Xiamen, China
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| Abstract: | Based on the symmetry of the valence bond wavefunction and the correspondence between bonding patterns and bonded tableaus for chemical bonds in the ground and excited states, the conservation of orbital symmetry and the bond symmetry rule can be expressed as “symmetry-adaptation of the valence bond (VB) structure”. The symmetry-adaptation of the valence bond structure can directly predict the chemical reactivity by a symmetry analysis of the VB structures of reactants and products without carrying out explicitly theoretical calculations. Curve-crossing diagrams for atom exchange reactions H+HLi→H2+Li and H+LiH → HLiH (cyclic) →HLi+H have been constructed with the multistructure VB approach and the valence bond structure symmetry rule. The formation mechanism of the barrier and the transition state was discussed. The calculated results show that the H exchange reaction H +LiH→HLi+H is a two-step reaction. |
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| Keywords: | symmetry-adaptation of the valence bond structure reactivity curve-crossing VB diagram |
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