APPROXIMATE EXPRESSION OF THE ELECTROSTATIC MOLECULAR-POTENTIAL FOR BENZENIC COMPOUNDS

被引：20

作者：

AGRESTI, A ^{[1
]}

BONACCORSI, R ^{[1
]}

TOMASI, J ^{[1
]}

机构：

[1] CNR,CHIM QUANTISTICA & ENERGETICA MOLEC LAB,I-56100 PISA,ITALY

来源：

THEORETICA CHIMICA ACTA | 1979年 / 53卷 / 03期

关键词：

Electrostatic molecular potential; Point charge description of chemical groups;

D O I：

10.1007/BF00550278

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 method for getting approximate but realistic evaluations of the electrostatic molecular potential for benzene derivatives is presented and discussed. The method is based on a partition of the whole molecular observable into directly transferable contributions, which can be calculated without a previous knowledge of the molecular wavefunction. The algorithm, which probably is applicable also to other aromatic compounds, implements a preceding study concerning only unconjugated molecules. © 1979 Springer-Verlag.

引用

页码：215 / 220

页数：6

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[2] APPROXIMATE EXPRESSION OF ELECTROSTATIC MOLECULAR POTENTIAL IN TERMS OF COMPLETELY TRANSFERABLE GROUP CONTRIBUTIONS [J].

BONACCORSI, R ;

SCROCCO, E ;

TOMASI, J .

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