Polarizable Continuum Model

Polarizable Continuum Model

Lambert M. Surhone, Miriam T. Timpledon, Susan F. Marseken

     

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Издательство: Книга по требованию
Дата выхода: июль 2011
ISBN: 978-6-1310-5097-8
Объём: 92 страниц
Масса: 160 г
Размеры(В x Ш x Т), см: 23 x 16 x 1

High Quality Content by WIKIPEDIA articles! The polarizable continuum model (PCM) is a commonly used method in computational chemistry to model solvation effects. If it were necessary to consider each solvent molecule as a separate molecule, the computational cost of modeling a solvent-mediated chemical reaction would grow prohibitively high. Modeling the solvent as a polarizable continuum, and not as individual molecules, makes ab initio computation feasible. Two types of PCMs have been popularly used: dielectric PCM (D-PCM) which deals the continuum as a polarizable dielectrics and conductor-like PCM (C-PCM) which deals the continuum as a conductor-like picture similar to COSMO Solvation Model.

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