Reduced-Dimensionality Semiclassical Transition State Theory: Application to Hydrogen Atom Abstraction and Exchange Reactions of Hydrocarbons

Journal of Physical Chemistry A

Volumn 119, Issue 50, 2015, Pages 12015-12027

  Greene, Samuel M ^a   Shan, Xiao ^a   Clary, David C ^a  

^a UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ABSTRACTING; ATOMS; CHEMICAL REACTIONS; COMPUTATION THEORY; DEGREES OF FREEDOM (MECHANICS); POTENTIAL ENERGY; QUANTUM CHEMISTRY; QUANTUM THEORY;

ANHARMONIC CONSTANTS; COMPUTATIONAL ADVANTAGES; HYDROGEN ATOM ABSTRACTION; NUMBER OF DEGREES OF FREEDOM; QUANTUM MECHANICAL METHOD; QUANTUM SCATTERING; REACTION PROBABILITY; TRANSITION STATE THEORIES;

RATE CONSTANTS;

EID: 84950341677     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/acs.jpca.5b04379     Document Type: Article

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