Skip to main content

MultiScale Material Science for Energy and Environment

Logo MultiScale Material Science

MultiScale Materials Science for Energy and Environment

  • Home
  • The Lab
  • People
  • Publications
  • News / Events
  • GDRI
  • Home
  • The Lab
    • The Lab
    • Research
    • Education
    • Amazing People
    • Contact
  • People
  • Publications
  • News / Events
    • News
    • Seminars
    • Conferences
    • Winter School
  • GDRI
    • Presentation

Assessing Polarizability Models for the Simulation of Low-Frequency Raman Spectra of Benzene

TitleAssessing Polarizability Models for the Simulation of Low-Frequency Raman Spectra of Benzene
Publication TypeJournal Article
Year of Publication2015
AuthorsBender JS, Coasne BA, Fourkas JT
JournalThe Journal of Physical Chemistry B
Volume119
Issue29
Pagination9345 - 9358
Date PublishedJul-23-2015
ISSN1520-6106
Abstract
Abstract Image

Optical Kerr effect (OKE) spectroscopy is a widely used technique for probing the low-frequency, Raman-active dynamics of liquids. Although molecular simulations are an attractive tool for assigning liquid degrees of freedom to OKE spectra, the accurate modeling of the OKE and the motions that contribute to it relies on the use of a realistic and computationally tractable molecular polarizability model. Here we explore how the OKE spectrum of liquid benzene, and the underlying dynamics that determines its shape, are affected by the polarizability model employed. We test a molecular polarizability model that uses a point anisotropic molecular polarizability and three other models that distribute the polarizability over the molecule. The simplest and most computationally efficient distributed polarizability model tested is found to be sufficient for the accurate simulation of the many-body polarizability dynamics of this liquid. We further find that the atomic-to-molecular polarizability transformation approximation [Hu et al. J. Phys. Chem. B 2008, 112, 7837–7849], used in conjunction with this distributed polarizability model, yields OKE spectra whose shapes differ negligibly from those calculated without this approximation, providing a substantial increase in computational efficiency.

DOI10.1021/jp509968v
Short TitleJ. Phys. Chem. B
  • DOI
  • BibTex
  • RIS

Login using Touchstone
  • MIT
  • CNRS
  • INVESTISSEMENT D'AVENIR
  • CINAM
  • MITEI
  • AMU