Molecular properties in solution described with a continuum solvation model

被引:279
作者
Tomasi, J
Cammi, R
Mennucci, B
Cappelli, C
Corni, S
机构
[1] Univ Pisa, Dipartimento Chim & Chim Ind, I-56126 Pisa, Italy
[2] Univ Parma, Dipartimento Chim Gen & Inorgan, I-43100 Parma, Italy
[3] Scuola Normale Super Pisa, I-56126 Pisa, Italy
关键词
D O I
10.1039/b207281p
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The study of molecular systems in a condensed phase with quantum-mechanical tools introduces problems not present in analogous studies on isolated molecules. Some of these problems are presented in the introductory part to justify a strategy to elaborate a theoretical model starting from an accurate continuum description of the solvent. This is here achieved through the polarizable continuum model (PCM), which also permits explicit consideration of solvent molecules. The decision of relying on the description of a large number of properties to refine the model is then justified. The consideration of complex molecular properties of a various nature has led to the elaboration of numerous additional features not present in the basic version of PCM, some among which are here briefly presented: local field and nonequilibrium effects, specific solute-solute and solute-solvent interactions, description of condensed phase with more complex structure. The paper ends with the presentation of some results, selected among a larger set of available examples, and limited to a few properties, to show the potentialities of the approach.
引用
收藏
页码:5697 / 5712
页数:16
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