Molecular dynamics simulation of liquid methanol. I. Molecular modeling including C-H vibration and Fermi resonance.
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.
Department of Chemistry, Graduate School of Science, Tohoku University, Aoba-ku, Sendai 980-8578, Japan.
Tatsuya
T
Ishiyama
Vladimir V
VV
Sokolov
Akihiro
A
Morita
D000432:Methanol / Q000737:chemistry*; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D014732:Vibration
D000432:Methanol