Modeling Charge Penetration Effects in Water−Water Interactions

Bulletin of the Korean chemical society

Tae Hoon Choi¹ 

关键词: Gaussian electrostatic models;    Charge penetration;    Water dimer;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown