The Treatment of Big Basis Sets in Valence Bond Method

Chem. J. Chinese Universities ›› 1994, Vol. 15 ›› Issue (6): 899.

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The Treatment of Big Basis Sets in Valence Bond Method

MO Yi-Rong, WU Wei, ZHANG Qian-Er

Department of Chemistry, Xiamen University, Xianien, 361005

Received:1993-07-01 Online:1994-06-24 Published:1994-06-24

Abstract

Abstract: Ageneralized multi-bonded tableau self-consistent field program(MBTSCF)is framed.The program can optimize the expansion coefficients of single-electron orbitals as well as those of bonded tableaus simultaneously.Though the expansion space of a singleelectron orbital can be defined arbitrarily, we suggest to adopt the form of a hybrid orbital whose expansion space is the basis functions of an unique atom.Test calculations to H₂, Li₂ and HLi are performed with different basis sets.The results show that the total energies resulted from 3BTSCF, where 3BT's correspond to resonance structures A-B, A⁺-B^-and A^--B⁺ for a diatomic molecule AB, are rather near to those resulted from MP₂ calcula tions.Moreover, our method can be used to discuss the covalence and ionicity of a true molecular bond very intuitively.

Key words: Valence bond method, Self-consistent field, Hybrid orbital

TrendMD:

MO Yi-Rong, WU Wei, ZHANG Qian-Er. The Treatment of Big Basis Sets in Valence Bond Method[J]. Chem. J. Chinese Universities, 1994, 15(6): 899.

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The Treatment of Big Basis Sets in Valence Bond Method

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