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Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (11): 2133.

• Articles • Previous Articles     Next Articles

VB-MP2: A Hybrid Method Combining Valence Bond Theory and Many-body Perturbation Theory

SONG Ling-Chun, LU Lan-Yuan, WU Wei , CAO Ze-Xing, ZHANG Qian-Er   

  1. Department of Chemistry, Institute of Physics Chemistry, State Key Laboratory for Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005, China
  • Received:2002-02-21 Online:2002-11-24 Published:2002-11-24

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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 F2, Cl2, Br2, CH3Lietc., 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.

Key words: A b initio, Valence bond theory, VB-MP2

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