Car-Parrinello simulation of hydrogen bond dynamics in sodium hydrogen bissulfate

Journal of Chemical Physics

Volumn 132, Issue 22, 2010, Pages

  Pirc, Gordana ^a   Stare, Jernej ^a   Mavri, Janez ^a  

^a NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

Author keywords

[No Author keywords available]

Indexed keywords

CAR-PARRINELLO MOLECULAR DYNAMICS; CAR-PARRINELLO SIMULATION; CENTER OF GRAVITY; DINGER EQUATION; GEOMETRIC PARAMETER; HALF-WIDTH; HYDROGEN BONDED SYSTEMS; HYDROGEN-BONDED FERROELECTRICS; INFRARED SPECTRUM; NEUTRON DIFFRACTION DATA; O-H STRETCHING BANDS; POSTERIORI; POTENTIAL OF MEAN FORCE; PROBABILITY DENSITIES; PROTON DYNAMICS; PROTON MOTION; PROTON POTENTIALS; TIME-AVERAGED;

DEUTERIUM; EQUATIONS OF MOTION; HYDROGEN BONDS; INFRARED SPECTROSCOPY; MOLECULAR DYNAMICS; PROTONS; SODIUM;

HYDROGEN;

HYDROXIDE; HYDROXIDE ION; PROTON; SULFATE;

ARTICLE; CHEMISTRY; CONFORMATION; ELECTRICITY; HYDROGEN BOND; MOLECULAR DYNAMICS; MOTION; THERMODYNAMICS; VIBRATION;

ELECTRICITY; HYDROGEN BONDING; HYDROXIDES; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; MOTION; PROTONS; SULFATES; THERMODYNAMICS; VIBRATION;

EID: 77953600577     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3429251     Document Type: Article

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