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
✍ Scribed by R. Cammi; J. Tomasi
- Publisher
- John Wiley and Sons
- Year
- 1995
- Tongue
- English
- Weight
- 761 KB
- Volume
- 16
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
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. Sons, Inc. 0 1995 by John Wiley & the representation of the solvent as a continuum medium, using a formulation of the electrostatic problem in terms of apparent surface charges. Since its first formulation in 1981,' the PCM has been extended to deal with a large spectrum of chemical applications, also including terms of nonelectrcstatic origin and other features like the consideration of nonisotropic continuous media (for a review, see Tomasi et al.'). The basic element of the model consists Of a method for evaluating the * Author to whom all correspondence should be addressed.