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Gap equations for molecular systems (1984)

Sykja, Besnik ; Calais, Jean-Louis

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 25 (1984), S. 331-346

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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 gap equations for different Fukutome classes are derived in the formalism of second quantization. Compact orbital forms are given for the gap and related to energy difference of the new LUMO and HOMO, ∊LU-∊HO, obtained from the old RHF molecular orbitals. Approximate expressions are obtained by maximizing the average electron-electron repulsion energy. The simplifications obtained and possible applications to molecular systems are discussed and compared with the instability analysis of an RHF state.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560250206

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