Analogy between real irreducible tensor operator and molecular two-particle operator

作者：Zhong SJ^*; Wang YG; Zhang QE

来源：THEORETICAL CHEMISTRY ACCOUNTS, 1997, 96(2): 135-139.

DOI：10.1007/s002140050214

• irreducible tensor operator
• matrix element
• real basis
• symmetry

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 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.

• 出版日期1997-6
• 单位厦门大学