Mixed quantum-classical molecular dynamics study of the hydroxyl stretch in methanol/carbon-tetrachloride mixtures II: Excited state hydrogen bonding structure and dynamics, infrared emission spectrum, and excited state lifetime

Journal of Physical Chemistry B

Volumn 116, Issue 9, 2012, Pages 2856-2866

  Kwac, Kijeong ^a   Geva, Eitan ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTRA; DYNAMICS; ELECTRIC FIELDS; EMISSION SPECTROSCOPY; HAMILTONIANS; HYDROGEN BONDS; METHANOL; MOLECULAR DYNAMICS; NUCLEAR PHYSICS; PHOTOEXCITATION; WAVE FUNCTIONS;

ADIABATIC ENERGY LEVELS; BOND AXIS; COMPOSITION RANGES; COMPUTATIONAL COSTS; DIPOLE MOMENT DERIVATIVE; EMISSION SPECTRUMS; EXCITED STATE LIFETIMES; EXPECTATION VALUES; EXPERIMENTAL VALUES; FERMI'S GOLDEN RULE; HYDROGEN BONDING STRUCTURES; INFRARED EMISSION SPECTRUM; ISOTOPOMERS; MAPPING RELATION; METHANOL MOLECULES; NON-ADIABATIC PROCESS; NONLINEAR MAPPINGS; ON-THE-FLY; POLARIZABLE FORCE FIELD; QUANTUM CORRECTION; QUANTUM MECHANICAL; QUANTUM-CLASSICAL; RED SHIFT; STRUCTURE AND DYNAMICS; TRANSITION FREQUENCIES; VIBRATIONAL WAVE FUNCTIONS; VIBRATIONALLY EXCITED;

EXCITED STATES;

EID: 84858032588     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp211792j     Document Type: Article

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