Direct simulations of anharmonic infrared spectra using quantum mechanical/effective fragment potential molecular dynamics (QM/EFP-MD): Methanol in water

Journal of Physical Chemistry A

Volumn 116, Issue 36, 2012, Pages 8965-8971

  Ghosh, Manik Kumer ^a   Lee, Jooyong ^b   Choi, Cheol Ho ^a   Cho, Minhaeng ^b,c  

^a Kyungpook National University   (South Korea)

^b Korea University   (South Korea)

^c Korea Basic Science Institute (KBSI)   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC; ANHARMONIC COUPLINGS; COMBINATION BANDS; COMPUTATIONAL PROTOCOLS; CONDENSED PHASIS; DEPHASING; DIRECT SIMULATION; FRAGMENT POTENTIAL; FREQUENCY SHIFT; INFRARED SPECTRUM; MOLECULAR DYNAMICS SIMULATIONS; NEAR-IR; QUANTUM MECHANICAL; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; REACTIVE SYSTEM; SOLVATOCHROMIC; STRINGENT TEST; TIME CORRELATION FUNCTION THEORIES; TRANSITION BANDS;

METHANOL; MOLECULAR MODELING; SPECTROSCOPY; VIBRATIONAL SPECTRA;

MOLECULAR DYNAMICS;

EID: 84866342572     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp306807v     Document Type: Article

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