Vibrational spectral diffusion in supercritical D2O from first principles: An interplay between the dynamics of hydrogen bonds, dangling OD groups, and inertial rotation

Journal of Physical Chemistry A

Volumn 112, Issue 51, 2008, Pages 13518-13527

  Mallik, Bhabani S ^a   Chandra, Amalendu ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING SITES; BOND STRENGTH (CHEMICAL); CORRELATION METHODS; DANGLING BONDS; DIFFUSION; DYNAMICS; ELECTRIC FIELD EFFECTS; ELECTRIC FIELDS; HEAVY WATER; HYDROGEN; MOLECULAR DYNAMICS; NONMETALS; PROBABILITY; QUANTUM CHEMISTRY; REACTION KINETICS; ROTATION;

AB INITIO MOLECULAR DYNAMICS SIMULATIONS; AMBIENT WATERS; CONDITIONAL PROBABILITIES; DYNAMICAL CORRELATIONS; ELECTRIC FIELD FLUCTUATIONS; EMPIRICAL POTENTIALS; FIRST PRINCIPLES; FREQUENCY CALCULATIONS; FREQUENCY DEPENDENCES; FREQUENCY FLUCTUATIONS; HIGH DENSITIES; HIGHER FREQUENCIES; HYDROGEN BOND STRENGTHS; HYDROGEN BONDINGS; INTERCONVERSION; LIFE-TIMES; LOW DENSITIES; MAXIMUM PROBABILITIES; RATE OF INCREASES; ROTATIONAL DYNAMICS; ROTATIONAL MOTIONS; ROTATIONAL RELAXATIONS; SHORTER TIME SCALES; SPECTRAL DIFFUSIONS; SUPERCRITICAL; SUPERCRITICAL STATES; SUPERCRITICAL SYSTEMS; SUPERCRITICAL WATERS; TRAJECTORY GENERATIONS; TWO TIME SCALES;

HYDROGEN BONDS;

EID: 58149154536     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp808089q     Document Type: Article

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