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dc.contributor.authorZhong, SJ
dc.contributor.authorWang, YG
dc.contributor.authorZhang, QE
dc.contributor.author张乾二
dc.date.accessioned2012-08-14T01:21:58Z
dc.date.available2012-08-14T01:21:58Z
dc.date.issued1997
dc.identifier.citationTHEORETICAL CHEMISTRY ACCOUNTS,1997,96(2):135-139zh_CN
dc.identifier.issn1432-881X
dc.identifier.urihttp://dx.doi.org/doi:10.1007/s002140050214
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/13488
dc.description.abstractMolecular matrix elements of a physical operator are expanded in terms of polycentric matrix elements in the atomic basis by multiplying each by a geometrical factor. The number of terms in the expansion can be minimized by using molecular symmetry. We have shown that irreducible tensor operators can be used to imitate the actual physical operators. The matrix elements of irreducible tensor operators are computed by choosing rational irreducible operators and irreducible bases. A set of geometrical factors generated from the expansion of the matrix elements of irreducible tensor operator call be transferred to the expansion of the matrix elements of the physical operator to compute the molecular matrix elements of the physical operator. Two scalar product operators are employed to simulate molecular two-particle operators. Thus two equivalent approaches to generating the geometrical factors are provided, where real irreducible tensor sets with real bases are used.zh_CN
dc.language.isoenzh_CN
dc.publisherSPRINGER VERLAGzh_CN
dc.subjectirreducible tensor operatorzh_CN
dc.subjectmatrix elementzh_CN
dc.subjectreal basiszh_CN
dc.subjectsymmetryzh_CN
dc.titleAnalogy between real irreducible tensor operator and molecular two-particle operatorzh_CN
dc.typeArticlezh_CN


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