DERIVATION OF NET ATOMIC CHARGES FROM MOLECULAR ELECTROSTATIC POTENTIALS

被引：158

作者：

WOODS, RJ ^{[1
]}

KHALIL, M ^{[1
]}

PELL, W ^{[1
]}

MOFFAT, SH ^{[1
]}

SMITH, VH ^{[1
]}

机构：

[1] QUEENS UNIV,DEPT CHEM,KINGSTON K7L 3N6,ONTARIO,CANADA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1990年 / 11卷 / 03期

关键词：

D O I：

10.1002/jcc.540110304

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The dependence of net atomic charges, as derived from least‐squares fitting to electrostatic potentials, on molecular orientation and potential site location is critically examined. A unique rotationally invariant algorithm, in which the charges may be constrained to reproduce the molecular dipole moment, is presented and the results for several basis sets compared to previous work. Significant improvements in dipole moments derived from the unconstrained charges are noted. Copyright © 1990 John Wiley & Sons, Inc.

引用

页码：297 / 310

页数：14

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