An ab initio study on reactivity of fluoroethane with hydroxyl radical: application of g2 theory

Journal of Physical Chemistry

Volumn 100, Issue 15, 1996, Pages 6212-6224

  Sekusak, Sanja ^a   Güsten, Hans ^a   Sabljić, Aleksandar ^a  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CALCULATIONS; CARRIER CONCENTRATION; ELECTRON ENERGY LEVELS; HYDROXYLATION; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; THERMODYNAMIC PROPERTIES;

BARRIER HEIGHTS; FLUOROETHANE; G2 THEORY; HYDROXYL RADICALS; NATURAL BOND ORBITAL METHOD; REACTION ENTHALPY; REACTIVITY;

FLUOROCARBONS;

EID: 0030123117     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952819i     Document Type: Article

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