Vibrational spectral diffusion and hydrogen bond dynamics in heavy water from first principles

Journal of Physical Chemistry A

Volumn 112, Issue 23, 2008, Pages 5104-5112

  Mallik, Bhabani S ^a   Semparithi, A ^a,b   Chandra, Amalendu ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

^b UNIVERSITÉ DE MONTPELLIER   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING SITES; BIOMECHANICS; CORRELATION METHODS; DEUTERIUM; DIFFRACTIVE OPTICAL ELEMENTS; DIFFUSION; DYNAMICS; HEAVY WATER; HYDROGEN; KETONES; MOLECULAR DYNAMICS; NONMETALS; QUANTUM CHEMISTRY; RESPIRATORY MECHANICS; SEMICONDUCTOR DOPING; TIME SERIES ANALYSIS;

AB INITIO MOLECULAR DYNAMICS SIMULATIONS; CORRELATION FUNCTION FORMALISM; DAMPED OSCILLATIONS; DEUTERATED WATER; EMPIRICAL MODELLING; FIRST-PRINCIPLES; FREQUENCY CALCULATIONS; INSTANTANEOUS FREQUENCIES; INTER-MOLECULAR VIBRATIONS; INTERMOLECULAR MOTION; SHORT-TIME DYNAMICS; SPECTRAL DIFFUSION; SPECTRAL HOLES; SPECTRAL SHIFTING; TIME CONSTANTS; TIME CORRELATIONS; TIME DECAY; TIME SCALING; TIME-SERIES; TRAJECTORY GENERATION; WAVELET METHODS;

HYDROGEN BONDS;

EID: 53349171779     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp801405a     Document Type: Article

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