Ab initio nonorthogonal valence bond methods

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	Ab initio nonorthogonal valence bond methods
	Su, Peifeng ; Wu, Wei ; Su PF(苏培峰) ; Wu W(吴玮)
刊名	http://dx.doi.org/10.1002/wcms.1105
	2013
关键词	FRAGMENT POTENTIAL METHOD QUANTUM-MECHANICAL CALCULATIONS HYDROGEN ABSTRACTION REACTIONS POLARIZABLE CONTINUUM MODEL ORBITAL WAVE-FUNCTIONS CONFIGURATION-INTERACTION ANISOTROPIC DIELECTRICS DISSOCIATION ENERGIES RESONANCE STRUCTURES DYNAMIC CORRE
英文摘要	Ministry of Science and Technology of China [2011CB808504]; Natural Science Foundation of China [21120102035, 21003101]; Modern classical valence bond (VB) methods provide clear interpretation and chemical insights by employing covalent and ionic VB structures explicitly. This review focuses on a methodical development of current modern classical VB methods. As a basic method of the classical VB theory, the VB self-consistent field (VBSCF) method provides a compact wave function, mainly containing static correlation. On the basis of the VBSCF method, the development of classical VB methods can be divided into two aspects-one focuses on improvement of computational accuracy, such as the breathing orbital VB (BOVB), VB configuration interaction (VBCI), and VB second-order perturbation theory (VBPT2) methods; the other focuses on extending VB approaches to molecules and reactions in solvated or biological environments, including the VB polarizable continuum model (VBPCM), VB solvation model (VBSM), VB effective fragment potential (VBEFP), and VB/molecular mechanics (VB/MM) methods. These improved methods have the advantage of VB theory and provide intuitive chemical insights into medium-sized chemical problems. Finally, the further development of modern classical VB methods is briefly discussed. (C) 2012 John Wiley & Sons, Ltd. How to cite this article: WIREs Comput Mol Sci 2013, 3:56-68 doi: 10.1002/wcms.1105
语种	英语
出版者	WILEY-BLACKWELL
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/88798]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Su, Peifeng,Wu, Wei,Su PF,et al. Ab initio nonorthogonal valence bond methods[J]. http://dx.doi.org/10.1002/wcms.1105,2013.
APA	Su, Peifeng,Wu, Wei,苏培峰,&吴玮.(2013).Ab initio nonorthogonal valence bond methods.http://dx.doi.org/10.1002/wcms.1105.
MLA	Su, Peifeng,et al."Ab initio nonorthogonal valence bond methods".http://dx.doi.org/10.1002/wcms.1105 (2013).