REMARKS ON THE USE OF THE APPARENT SURFACE-CHARGES (ASC) METHODS IN SOLVATION PROBLEMS - ITERATIVE VERSUS MATRIX-INVERSION PROCEDURES AND THE RENORMALIZATION OF THE APPARENT CHARGES

被引：1362

作者：

CAMMI, R ^{[1
]}

TOMASI, J ^{[1
]}

机构：

[1] UNIV PISA, DIPARTIMENTO CHIM, I-56100 PISA, ITALY

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1995年 / 16卷 / 12期

关键词：

D O I：

10.1002/jcc.540161202

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We present a formal and numerical comparison between the iterative and matrix-inversion approaches of the polarizable continuum model. The formal analysis shows completely the equivalence of the two approaches. Numerical equivalence is also recovered, introducing in both methods the proper boundary conditions on the apparent charge distribution. (C) 1995 by John Wiley & Sons, Inc.

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页码：1449 / 1458

页数：10

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