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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Published in | Chemical reviews Vol. 100; no. 11; pp. 4087 - 4108 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
United States
American Chemical Society
08.11.2000
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Subjects | |
Online Access | Get full text |
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Summary: | 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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Bibliography: | istex:8A692D2990505C1C2A3E2AAB11A0B7CA1D61B900 ark:/67375/TPS-G1THDW47-8 ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
ISSN: | 0009-2665 1520-6890 |
DOI: | 10.1021/cr9900477 |