VBPCM: A valence bond method that incorporates a polarizable continuum model

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	VBPCM: A valence bond method that incorporates a polarizable continuum model
	Wu,W ; Shaik,S ; Song,LC ; Zhang,QN ; Wu W(吴玮)
刊名	http://dx.doi.org/10.1021/jp049467c
	2004-07-15
关键词	AQUEOUS-SOLUTION FREE-ENERGY AB-INITIO ELECTROSTATIC INTERACTION ELECTRONIC-STRUCTURE SN2 REACTION SOLVATION SOLVENT SOLUTE S(N)1
英文摘要	The paper introduces a valence bond (VB) method that incorporates a polarizable continuum model of solvation, the self-consistent reaction field model. The solvation model achieves self-consistency for the charge density of the solute based on a linear combination of VB structures that interact with the reaction field of the solvent. The coupling of VB calculations with a solvent model enables one to compute the A initio energy profiles of individual VB structures that contribute to a given state and to quantify the VB parameters of the VB state correlation diagram model in solution. Test calculations for a few systems show the validity of the method, which adds to the increasing capabilities of A initio VB methodology.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/61493]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Wu,W,Shaik,S,Song,LC,et al. VBPCM: A valence bond method that incorporates a polarizable continuum model[J]. http://dx.doi.org/10.1021/jp049467c,2004.
APA	Wu,W,Shaik,S,Song,LC,Zhang,QN,&吴玮.(2004).VBPCM: A valence bond method that incorporates a polarizable continuum model.http://dx.doi.org/10.1021/jp049467c.
MLA	Wu,W,et al."VBPCM: A valence bond method that incorporates a polarizable continuum model".http://dx.doi.org/10.1021/jp049467c (2004).