A mixed quantum-classical molecular dynamics study of the hydroxyl stretch in methanol/carbon tetrachloride mixtures: Equilibrium hydrogen-bond structure and dynamics at the ground state and the infrared absorption spectrum

Journal of Physical Chemistry B

Volumn 115, Issue 29, 2011, Pages 9184-9194

  Kwac, Kijeong ^a   Geva, Eitan ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; ABSORPTION SPECTROSCOPY; BOND LENGTH; COMPUTATIONAL CHEMISTRY; ELECTRIC FIELDS; GROUND STATE; HAMILTONIANS; HYDROGEN; METHANOL; MOLECULAR DYNAMICS; QUANTUM THEORY;

ADIABATIC ENERGY LEVELS; ANHARMONIC NATURE; BOND AXIS; BRANCHING RATIO; BROAD BANDS; CLASSICAL MOLECULAR DYNAMICS; COMPUTATIONAL COSTS; EXCHANGE RATES; HYDROGEN BONDINGS; HYDROGEN-BOND DONORS; INFRARED SPECTRUM; ISOTOPOMERS; METHANOL MOLECULES; NARROW BANDS; NONLINEAR MAPPINGS; ON-THE-FLY; POLARIZABILITIES; POLARIZABLE FORCE FIELD; QUANTUM MECHANICAL; QUANTUM MECHANICAL STATE; QUANTUM-CLASSICAL; RED-SHIFTED; ROTATIONAL RELAXATIONS; SHORT DISTANCES; STRUCTURE AND DYNAMICS; TRANSITION FREQUENCIES;

DYNAMICS;

EID: 79960633244     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp204245z     Document Type: Article

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