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Renormalized ground states in electron propagator theory (1991)

Ortiz, J. V.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 40 (1991), S. 35-42

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: Electron propagator theory provides a correlated one-electron picture of bonding through accurate calculations of electron binding energies and Feynman-Dyson amplitudes. Reference state averages are improved with certain infinite-order corrections by employing amplitudes from coupled cluster singles and doubles calculations. The results contain all corrections to Koopmans's theorem through third-order and many infinite-order corrections. Illustrative calculations are performed on the ionization energies of H2O, HF, BH, and OH-, and on the electron affinities of CaF+ and CH+.

Zusätzliches Material: 6 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560400808

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