Simulations of the OKE Response in Simple Liquids Using a Polarizable and a Nonpolarizable Force Field

The Journal of Physical Chemistry. B
Kamil Polok

Abstract

Recently polarizable force fields are becoming increasingly popular for molecular dynamics simulations. As the signal obtained in the optical Kerr effect (OKE) experiment is due to the polarizability dynamics of the investigated system, a study is conducted in order to compare the experimental results with those obtained with the polarizable AMOEBA force field. The comparison is made in the frequency domain; however, time domain data are also included. The selected molecular systems are the isotropic carbon tetrachloride molecule, the anisotropic chloroform, carbon disulfide and acetone molecules, and the hydrogen-bonded water and methanol molecules. Different dipole-induced-dipole (DID) method variants are used for calculation of the OKE response, showing the importance of use of the all-atom approach with preoptimized atomic polarizabilities. In order to obtain a good intermolecular to intramolecular components amplitude ratio, the isotropic polarizability in the Thole correction needs to be updated between iterations. The convergence of the spectra calculated with different DID variants is also considered, and the approach that appears to be the best gives a very good approximation after three iterations. The comparison of t...Continue Reading

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Citations

Feb 19, 2020·Physical Chemistry Chemical Physics : PCCP·Geselle García-BeltránCarlos Torres-Torres
Feb 3, 2018·Physical Chemistry Chemical Physics : PCCP·B Ratajska-GadomskaK Polok
Oct 24, 2020·Physical Chemistry Chemical Physics : PCCP·Kamil PolokAbdenacer Idrissi

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