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http://dx.doi.org/10.5012/bkcs.2014.35.10.2906

Modeling Charge Penetration Effects in Water-Water Interactions  

Choi, Tae Hoon (Department of Chemical Engineering Education, Chungnam National University)
Publication Information
Bulletin of the Korean Chemical Society / v.35, no.10, 2014 , pp. 2906-2910 More about this Journal
Abstract
This report introduces Gaussian electrostatic models (GEMs) to account for charge penetration effects in water-water interactions, allowing electrostatic interactions to be accurately described. Three different Gaussian electrostatic models, GEM-3S, GEM-5S, and GEM-6S are designed with s-type Gaussian functions. The coefficients and exponents of the Gaussian functions are optimized using the electrostatic potential (ESP) fitting procedure based on that of the MP2/aug-cc-pVTZ method. The electrostatic energies of ten different water dimers that were calculated with GEM-6S agree well with the results of symmetry-adapted perturbation theory (SAPT), indicating that this designed model can be effectively applied to future water models.
Keywords
Gaussian electrostatic models; Charge penetration; Water dimer;
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