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.

Saved in:
Bibliographic Details
Published inChemical reviews Vol. 100; no. 11; pp. 4087 - 4108
Main Authors Engkvist, Ola, Åstrand, Per-Olof, Karlström, Gunnar
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 08.11.2000
Subjects
Chemistry
Molecules
Simulation
Online AccessGet full text

Cover

More Information
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.
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