VBEFP: A Valence Bond Approach That Incorporates Effective Fragment Potential Method

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	VBEFP: A Valence Bond Approach That Incorporates Effective Fragment Potential Method
	Ying, F. M. ; Chang, X. ; Su, P. F. ; Wu, W. ; Wu W(吴玮)
刊名	http://dx.doi.org/10.1021/jp211314j
	2012-02-23
关键词	POLARIZABLE CONTINUUM MODEL DENSITY-FUNCTIONAL THEORY AB-INITIO VB/MM WATER CLUSTERS ANISOTROPIC DIELECTRICS CHEMICAL-REACTIONS SOLVATION MODELS SCF CALCULATIONS IONIC-SOLUTIONS HYDRATED IONS
英文摘要	Ministry of Science and Technology of China [2011CB808504]; Natural Science Foundation of China [21120102035, 21003101]; An ab initio explicit solvation valence bond (VB) method, called VBEFP, is presented. The VBEFP method is one type of QM/MM approach in which the QM part of system is treated within the ab initio valence bond scheme and the solvent water molecules are accounted by the effective fragment potential (EFP) method, which is a polarized force field approach developed by Gordon et al. (J. Chem. Phys. 1996, 105, 1968). This hybrid method enables one to take the first-solvation shell and heterogeneous solvation effects into account explicitly with VB wave function. Therefore, the nature of chemical bonding and the mechanism of chemical reactions with explicit solvent environments can be explored at the ab inito VB level. In this paper, the hydrated metal-ligand complexes [M2+L](H2O)(n) (M2+: Mg2+, Zn2+; L: NH3, CH2O) are studied by the VBEFP method. Resonance energy and bond order are computed, and the influence of the solvent coordination and hydrogen bonding to the metal-ligand bonding are explored in the paper.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/61489]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Ying, F. M.,Chang, X.,Su, P. F.,et al. VBEFP: A Valence Bond Approach That Incorporates Effective Fragment Potential Method[J]. http://dx.doi.org/10.1021/jp211314j,2012.
APA	Ying, F. M.,Chang, X.,Su, P. F.,Wu, W.,&吴玮.(2012).VBEFP: A Valence Bond Approach That Incorporates Effective Fragment Potential Method.http://dx.doi.org/10.1021/jp211314j.
MLA	Ying, F. M.,et al."VBEFP: A Valence Bond Approach That Incorporates Effective Fragment Potential Method".http://dx.doi.org/10.1021/jp211314j (2012).