Evaluation of DFT methods to study reactions of benzene with OH radical

International Journal of Quantum Chemistry

Volumn 112, Issue 8, 2012, Pages 1879-1886

  Scheiner, Steve ^a  

^a UTAH STATE UNIVERSITY   (United States)

Author keywords

addition; energy barrier; H atom abstraction; prereaction complex

Indexed keywords

ADDITION; C ATOMS; DFT METHOD; ENCOUNTER COMPLEX; EXOTHERMICITY; H-ATOM ABSTRACTION; HIGH-LEVEL AB INITIO CALCULATIONS; OH RADICAL; PREREACTION COMPLEXES; REACTION CHANNELS;

BENZENE; ENERGY BARRIERS; FREE RADICALS;

ABSTRACTING;

EID: 84858076217     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23089     Document Type: Article

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