Ab initio molecular dynamics study of the solvated OHCl- complex: Implications for the atmospheric oxidation of chloride anion to molecular chlorine

Journal of Physical Chemistry A

Volumn 112, Issue 20, 2008, Pages 4644-4650

  D'Auria, Raffaella ^a   William Kuo, I F ^b   Tobias, Douglas J ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS;

MOLECULAR DYNAMICS; QUANTUM CHEMISTRY;

DYNAMICS;

CHLORIDE; CHLORINE; HYDROXIDE; HYDROXIDE ION; SOLVENT; WATER;

ARTICLE; ATMOSPHERE; CHEMISTRY; CONFORMATION; HYDROGEN BOND; KINETICS; MOLECULAR DYNAMICS; OXIDATION REDUCTION REACTION; QUANTUM THEORY;

ATMOSPHERE; CHLORIDES; CHLORINE; HYDROGEN BONDING; HYDROXIDES; KINETICS; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; OXIDATION-REDUCTION; QUANTUM THEORY; SOLVENTS; WATER;

EID: 53349127810     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp077669d     Document Type: Article

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