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SCF Theory of multiplet states (1980)

Carbó, R. ; Domingo, Ll. ; Gregori, J.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 17 (1980), S. 725-736

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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: The SCF theory of multiplet monodeterminantal states is described from a comprehensive viewpoint. In this context, the formalism and derived theorems are developed, as well as the description of a SCF closed-shell-like structure, namely the hypermultiplet. Numerical applications are discussed taking as a model the H2O molecule and its first positive ion. Wave functions of double ζ-quality, with computed molecular properties of 16 states are given.

Additional Material: 3 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560170413

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