Molecular dynamics simulation of liquid methanol. I. Molecular modeling including C-H vibration and Fermi resonance

Tatsuya Ishiyama, Vladimir V. Sokolov, Akihiro Morita

Research output: Contribution to journalArticlepeer-review

43 Citations (Scopus)

Abstract

A flexible and polarizable methanol model has been developed on the basis of charge response kernel (CRK) theory. The present CRK methanol model well reproduces bulk liquid and interfacial properties, including density, enthalpy of vaporization, diffusion coefficient, surface tension, and radial distribution functions. The modeling of intramolecular potential incorporates the anharmonic coupling effects pertinent to the Fermi resonance of stretching and bending overtones, with its effective quantum correction. Therefore, the present methanol model can describe the vibrational spectroscopic features of infrared, Raman, and sum frequency generation spectra of C-H or C-D stretching region of methanol or deuterated methanol on the same footing. This model allows for further detailed analysis of C-H vibrations of alkyl moieties by molecular dynamics simulation.

Original languageEnglish
Article number024509
JournalJournal of Chemical Physics
Volume134
Issue number2
DOIs
Publication statusPublished - 2011 Jan 14
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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