Accurate Intermolecular Potentials Obtained from Molecular Wave Functions:  Bridging the Gap between Quantum Chemistry and Molecular Simulations

Accurate Intermolecular Potentials Obtained from Molecular Wave Functions:  Bridging the Gap between Quantum Chemistry and Molecular Simulations

Engkvist et al discuss how parameters for calculating intermolecular interactions can be obtained from molecular wave functions. The theoretical basis of this method is to regard the intermolecular interaction as a perturbation to the molecular wave functions.

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Veröffentlicht in:Chemical reviews 2000-11, Vol.100 (11), p.4087-4108
Hauptverfasser: Engkvist, Ola, Åstrand, Per-Olof, Karlström, Gunnar
Format: Artikel
Sprache:eng
Schlagworte:
Chemistry
Molecules
Simulation
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Zusammenfassung:Engkvist et al discuss how parameters for calculating intermolecular interactions can be obtained from molecular wave functions. The theoretical basis of this method is to regard the intermolecular interaction as a perturbation to the molecular wave functions.
ISSN:0009-2665
1520-6890
DOI:10.1021/cr9900477