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	VBSM: A Solvation Model Based on Valence Bond Theory
	Su, Peifeng ; Wu, Wei ; Wu W(吴玮) ; Kelly, Casey P.（Univ Minnesota, Inst Supercomp） ; Cramer, Christopher J.（Univ Minnesota, Inst Supercomp） ; Truhlar, Donald G.（Univ Minnesota, Inst Supercomp）
	2008-08
英文摘要	A new solvation model, called VBSM, is presented. The model combines valence bond (VB) theory with parameters determined for the SM6 solvation model (Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. J. Chem. Theo. Comp. 2005, 1, 1133-1152). VBSM, like SM6, is based on the generalized Born (GB) approximation for bulk electrostatics and atomic surface tensions to account for cavitation, dispersion, and solvent structure (CDS). The solvation free energy of VBSM includes (i) a self-consistent polarization term obtained by using VB atomic charges in a GB reaction field with a VB self-consistent field procedure that minimizes the total energy of the system with respect to the valence bond orbitals and (ii) a geometry-dependent CDS term to account for deviations from bulk-electrostatic solvation. Test calculations for a few systems show that the liquid-phase partial atomic charges obtained by VBSM are in good agreement with liquid-phase charges obtained by charge model CM4 (Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. J. Chem. Theo. Comp. 2005, 1, 1133-1152). Free energies of solvation are calculated for two prototype test cases, namely, for the degenerate S(N)2 reaction of Cl- with CH3Cl in water and for a Menshutkin reaction in water. These calculations show that the VBSM method provides a practical alternative to single-configuration self-consistent field theory for solvent effects in molecules and chemical reactions.; Natural Science Foundation of China [20533020]; National Basic Research Program of China [2004CB719902]; UMN is supported by the National Science Foundation [CHE06-10183, CHE07-04974]; Office of Naval Research [N00014-05-10538]
语种	英语
出版者	AMER CHEMICAL SOC
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1021/jp711655k]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Su, Peifeng,Wu, Wei,Wu W,et al. VBSM: A Solvation Model Based on Valence Bond Theory[J],2008.
APA	Su, Peifeng,Wu, Wei,吴玮,Kelly, Casey P.,Cramer, Christopher J.,&Truhlar, Donald G..(2008).VBSM: A Solvation Model Based on Valence Bond Theory..
MLA	Su, Peifeng,et al."VBSM: A Solvation Model Based on Valence Bond Theory".(2008).

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