THEORETICAL CHEMISTRY IN SOLUTION - SOME RESULTS AND PERSPECTIVES OF THE CONTINUUM METHODS AND IN PARTICULAR OF THE POLARIZABLE CONTINUUM MODEL

被引：203

作者：

TOMASI, J

BONACCORSI, R

CAMMI, R

DELVALLE, FJO

机构：

[1] IST CHIM QUANTISTI ENERGET MOLEC, CNR, I-56126 PISA, ITALY

[2] IST CHIM FIS, I-43100 PARMA, ITALY

[3] UNIV EXTREMADURA, DEPT QUIM FIS, E-06071 BADAJOZ, SPAIN

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1991年 / 80卷

关键词：

D O I：

10.1016/0166-1280(91)89026-W

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：

A concise overview of the theoretical methods based on a continuous distribution of solvent molecules (the continuum dielectric model is the most important example) is accompanied by the examination of a few subjects, selected as examples of the recent developments of the method. The subjects are: (1) electron correlation and dispersion; (2) optimization of the solute geometry; and (3) boundary surfaces in solutions.

引用

页码：401 / 424

页数：24

共 104 条

[51] CALCULATING THE ELECTROSTATIC POTENTIAL OF MOLECULES IN SOLUTION - METHOD AND ERROR ASSESSMENT [J].