Solvation structure of hydroxyl radical by car-parrinello molecular dynamics

Journal of Physical Chemistry A

Volumn 109, Issue 2, 2005, Pages 378-386

  Khalack, Julia M ^a,b   Lyubartsev, Alexander P ^a  

^a STOCKHOLM UNIVERSITY   (Sweden)

^b BOGOLYUBOV INSTITUTE FOR THEORETICAL PHYSICS   (Ukraine)

Author keywords

[No Author keywords available]

Indexed keywords

CAR-PARRINELLO MOLECULAR DYNAMICS; HYDROXYL RADICALS; PROTON TRANSFER; RADIAL DISTRIBUTION FUNCTIONS;

CHARGE TRANSFER; CHEMICAL RELAXATION; COMPUTER SIMULATION; CORRELATION METHODS; DIFFUSION; FREE RADICALS; FUNCTIONS; HYDRATION; HYDROGEN; HYDROGEN BONDS; KINETIC ENERGY; NEGATIVE IONS; PROTONS; SOLUTIONS; WATER;

MOLECULAR DYNAMICS;

HYDROGEN; HYDROXYL RADICAL; OXYGEN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; ELECTRON; INFRARED SPECTROPHOTOMETRY; TIME; VIBRATION;

COMPUTER SIMULATION; ELECTRONS; HYDROGEN; HYDROXYL RADICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; OXYGEN; SPECTROPHOTOMETRY, INFRARED; TIME FACTORS; VIBRATION;

EID: 13244257102     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0461807     Document Type: Article

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