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Application of the localized representation for studying interaction energies (1996)

Kozmutza, C. ; Kapuy, E. ; Evleth, E. M. ; [weitere]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 57 (1996), S. 775-780

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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: It has already been shown that the use of the localized many-body perturbation theory (LMBPT) makes its possible to calculate the interaction energy at the correlated level in a straightfoward way. In this article, we show that the correlated part of the interaction energy, furthermore, can simply be decomposed into dispersion and charge-transfer contributions using the LMBPT scheme. The CH2O + NH3 model system was chosen for the above study. © 1996 John Wiley & Sons, Inc.

Zusätzliches Material: 4 Tab.

Materialart: Digitale Medien

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