Accurate intermolecular potentials obtained from molecular wave functions:: Bridging the gap between quantum chemistry and molecular simulations

被引：165

作者：

Engkvist, O

Åstrand, PO

Karlström, G

机构：

[1] Lund Univ, Ctr Chem, Dept Theoret Chem, S-22100 Lund, Sweden

[2] Acad Sci Czech Republic, J Heyrovsky Inst Phys Chem, CR-18223 Prague 8, Czech Republic

[3] Riso Natl Lab, Condensed Matter Phys & Chem, DK-4000 Roskilde, Denmark

来源：

CHEMICAL REVIEWS | 2000年 / 100卷 / 11期

关键词：

D O I：

10.1021/cr9900477

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This review discusses how parameters for calculating intermolecular interactions can be obtained from molecular wave functions. Some background theory is given, and applications to molecular clusters, interactions at surfaces, liquids and solutions, flexible molecules in solution, and solvent effects on molecular properties are discussed. The review is focused on applications done in the past decade.

引用

页码：4087 / 4108

页数：22

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