Analogy between real irreducible tensor operator and molecular two-particle operator |
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Authors: | Shi-Jun Zhong Yin-Gui Wang Qian-Er Zhang |
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Institution: | (1) Computer Network Center, Xiamen University, Xiamen, 361005, P.R. China Fax: +86 592 2186093; e-mail: sjzhong@jingxian.xmu.edu.cn, CN;(2) Department of Chemistry, and Institute of Physical Chemistry, Xiamen University, Xiamen, 361005, P.R. China, CN |
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Abstract: | . Molecular 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 easily computed by choosing rational irreducible tensor operators and irreducible bases.
A set of geometrical factors generated from the expansion of the matrix elements of irreducible tensor operator can 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.
Received: 3 September 1996 / Accepted: 19 December 1996 |
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Keywords: | : Irreducible tensor operator Matrix element Real basis Symmetry |
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