Ab initio molecular dynamics study of the electronic structure of superoxide radical anion in solution

Journal of Physical Chemistry A

Volumn 113, Issue 5, 2009, Pages 800-804

  Li, Jicun ^a   Hou, Hua ^a   Wang, Baoshan ^a  

^a WUHAN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; DISTRIBUTION FUNCTIONS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; NEGATIVE IONS; OXYGEN;

AB INITIO MOLECULAR DYNAMICS; AQUEOUS ENVIRONMENTS; CLASSICAL MOLECULAR DYNAMICS; COORDINATED WATERS; DENSITY FUNCTIONAL; DIFFUSION COEFFICIENTS; GAS-PHASE; MICROSCOPIC CONFIGURATIONS; MODELING SYSTEMS; MOLECULAR DYNAMICS SIMULATIONS; PRODUCTION RUNS; RADIAL DISTRIBUTION FUNCTIONS; RADICAL ANIONS; RED-SHIFTED; SOLVATION SHELLS; SUPEROXIDE ANIONS; SUPEROXIDE RADICAL ANIONS; VIBRATIONAL FREQUENCIES; WATER MOLECULES;

DYNAMICS;

SUPEROXIDE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; DIFFUSION; HYDROGEN BOND; SOLUTION AND SOLUBILITY; SPECTROSCOPY; TEMPERATURE;

COMPUTER SIMULATION; DIFFUSION; HYDROGEN BONDING; MODELS, MOLECULAR; SOLUTIONS; SPECTRUM ANALYSIS; SUPEROXIDES; TEMPERATURE; WATER;

EID: 61749099923     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp809270d     Document Type: Article

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