Structural and dynamic aspects of hydration of HAsO4 -2: An ab initio QMCF MD simulation

Journal of Physical Chemistry B

Volumn 114, Issue 11, 2010, Pages 3921-3926

  Bhattacharjee, Anirban ^a   Pribil, Andreas B ^a   Lim, Len Herald V ^a   Hofer, Thomas S ^a   Randolf, Bernhard R ^a   Rode, Bernd M ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

FOURIER TRANSFORM INFRARED SPECTROSCOPY; HYDRATION; HYDROGEN; OXYGEN; PROTONATION; QUANTUM THEORY; SOLVENTS; SULFUR COMPOUNDS;

AB INITIO; ACTIVE COMPONENTS; AQUEOUS MEDIUM; ARSENATE ANIONS; ATR FTIR; CHARGE FIELD; DYNAMIC ASPECTS; EXPERIMENTAL DATA; HYDRATION BEHAVIORS; HYDRATION STRUCTURE; HYDROGEN BONDINGS; MD SIMULATION; MOLECULAR-LEVEL INSIGHTS; OXYGEN ATOM; PROTONATED; QUANTUM MECHANICAL; STRETCHING FREQUENCY; WATER MOLECULE; WATER-WATER;

HYDROGEN BONDS;

EID: 77949849903     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp911860y     Document Type: Article

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