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Solvation effects in SINDO1: Application to organic molecules
Author(s) -
Kölle Christian,
Jug Karl
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19970115)18:1<1::aid-jcc1>3.0.co;2-u
Subject(s) - solvation , polarizability , implicit solvation , chemistry , polarizable continuum model , computational chemistry , molecule , molecular orbital , chemical physics , molecular physics , organic chemistry
The polarizable continuum model of Miertus et al. was implemented in the semiempirical molecular orbital method SINDO1. A fast and precise method for the calculation of solvation energies is achieved based on isodensity surfaces for the cavity surface and on approximated electrostatic potentials. The calculated solvation energies in water agree well with experimental and other calculated data. © 1997 by John Wiley & Sons, Inc.