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Unitary group approach to the many-electron problem. III. Matrix elements of spin-dependent Hamiltonians (1984)

Gould, M. D. ; Chandler, G. S.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 25 (1984), S. 1089-1109

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: This is the final paper in a series of three directed toward the evaluation of spin-dependent Hamiltonians. In this paper we derive the reduced matrix elements of the U(2n) generators in a basis symmetry adapted to the subgroup U(n) × U(2) (i.e., spin-orbit basis), for the representations appropriate to many-electron systems. This enables a direct evaluation of the matrix elements of spin-dependent Hamiltonians in the spin-orbit basis. An alternative (indirect) method, which employs the use of U(2n) ↓ U(n) × U(2) subduction coefficients, is also discussed.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560250613

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