Structure of an accurate ab initio model of the aqueous Na+ ion at high temperatures

Journal of Physical Chemistry B

Volumn 112, Issue 43, 2008, Pages 13552-13560

  Dong, Haitao ^a,b   Liu, Wenbin ^a,c   Doren, Douglas J ^a   Wood, Robert H ^a  

^a UNIVERSITY OF DELAWARE   (United States)

^b Department of Mechanical Engineering   (United States)

^c Quest Pharmaceutical Services   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; DYNAMICS; IONS; METAL IONS; MOLECULAR DYNAMICS; OXYGEN; QUANTUM CHEMISTRY; WATER ANALYSIS;

AB INITIO MODELS; APPROXIMATE MODELS; AVERAGE COORDINATION NUMBERS; BOLTZMANN; COORDINATION NUMBERS; COORDINATION SHELLS; FIVE COORDINATED; HIGH TEMPERATURES; INFLECTION POINTS; MOLECULAR DYNAMICS SIMULATIONS; OXYGEN COORDINATION NUMBERS; QUANTUM MODELS; RADIAL DISTRIBUTION FUNCTIONS; RUNNING COORDINATION NUMBERS; SODIUM IONS; STATE POINTS;

DISTRIBUTION FUNCTIONS;

EID: 55949092851     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8057405     Document Type: Article

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