Solvent effects from a sequential Monte Carlo - Quantum mechanical approach

被引：163

作者：

Coutinho, K ^{[1
]}

Canuto, S ^{[1
]}

机构：

[1] Univ Sao Paulo, Inst Fis, BR-05389970 Sao Paulo, Brazil

来源：

ADVANCES IN QUANTUM CHEMISTRY, VOL. 28: RECENT ADVANCES IN COMPUTATIONAL CHEMISTRY | 1997年 / 28卷

基金：

巴西圣保罗研究基金会;

关键词：

D O I：

10.1016/S0065-3276(08)60209-9

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：

An approach based on the sequential use of Monte Carlo simulation and Quantum Mechanics is suggested for the treatment of solvent effects with special attention to solvatochromic shifts. The basic idea is to treat the solute, the solvent and its interaction by quantum mechanics. This is a totally discrete model that avoids the use of a dielectric continuum. Statistical analysis is used to obtain uncorrelated structures. The radial distribution function is used to determine the solvation shells. Quantum mechanical calculations are then performed in supermolecular structures and the spectral shifts are obtained using ensemble average. Attention is also given to the case of specific hydrogen bond between the solute and solvent. © 1997 Academic Press Inc.

引用

页码：89 / 105

页数：17

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