VALENCE-BOND STRUCTURE-FUNCTION AND BONDED FUNCTION .1. THEORETICAL METHOD AND APPLICATION TO METHANE

dc.contributor.author	MO, YR
dc.contributor.author	莫亦荣
dc.contributor.author	WU, W
dc.contributor.author	吴玮
dc.contributor.author	ZHANG, QE
dc.contributor.author	张乾二
dc.date.accessioned	2012-10-15T01:57:51Z
dc.date.available	2012-10-15T01:57:51Z
dc.date.issued	1995
dc.identifier.citation	ACTA CHIMICA SINICA，1995,53（1）：9-13	zh_CN
dc.identifier.issn	0567-7351
dc.identifier.uri	https://dspace.xmu.edu.cn/handle/2288/13758
dc.description.abstract	The bonded tableau is expanded in a series of bonded functions of different order, where the zero-order wavefunction of a system is expressed as an asymmetric product of strong-orthogonal geminals (APSG), moreover, many-order correction wavefunctions are constructed to describe the correlation interactions among several bonds. As an application, a Heitler-London-like function was chosen as the bonded function to perform the calculation of methane molecule. The results show that the first to the third correction energies consist in an approximate ratio of 4:2:-1. Thus the convergence of the correction wavefunctions is moderately good.	zh_CN
dc.language.iso	zh	zh_CN
dc.publisher	ACTA CHIMICA SINICA	zh_CN
dc.title	VALENCE-BOND STRUCTURE-FUNCTION AND BONDED FUNCTION .1. THEORETICAL METHOD AND APPLICATION TO METHANE	zh_CN
dc.type	Article	zh_CN