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Symmetry adaptation and the relation between the spin-free and space-spin formulations of electronic structure (1974)

Klein, D. J. ; Cantu, A. A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 8 (1974), S. 223-233

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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: An information-theoretic degree of symmetry adaptation of a ket with respect to a given group is introduced. Then the general equivalence between spin-free electronic kets and antisymmetrized space-spin kets is obtained so long as our attention is restricted to spin-independent observables. It is noted that there are spin-free kets for which there exists no single antisymmetrized space-spin ket giving all the same expectation values; the converse is also noted.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560080209

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