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

Journal of Chemical Physics

Volumn 134, Issue 2, 2011, Pages

  Ishiyama, Tatsuya ^a   Sokolov, Vladimir V ^a,b   Morita, Akihiro ^a  

^a TOHOKU UNIVERSITY   (Japan)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALKYL MOIETY; ANHARMONIC COUPLINGS; BULK LIQUID; DIFFUSION COEFFICIENTS; ENTHALPY OF VAPORIZATION; FERMI RESONANCES; INTERFACIAL PROPERTY; INTRAMOLECULAR POTENTIAL; LIQUID METHANOL; MOLECULAR DYNAMICS SIMULATIONS; QUANTUM CORRECTION; RADIAL DISTRIBUTION FUNCTIONS; SPECTROSCOPIC FEATURES; STRETCHING REGION; SUM FREQUENCY GENERATION;

COMPUTER SIMULATION; DEUTERIUM; DISTRIBUTION FUNCTIONS; LIQUIDS; METHANOL; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; RESONANCE; SURFACE TENSION;

VIBRATION ANALYSIS;

METHANOL;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY; VIBRATION;

METHANOL; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; VIBRATION;

EID: 78751553275     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3514139     Document Type: Article

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