Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH3OH by Triplet Oxygen Atoms

Journal of Physical Chemistry A

Volumn 121, Issue 8, 2017, Pages 1693-1707

  Meana Paneda, Rubén ^a,b   Xu, Xuefei ^a,c   Ma, He ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

^b NATIONAL HEART LUNG AND BLOOD INSTITUTE   (United States)

^c TSINGHUA UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ABSTRACTING; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; DYNAMICS; ELECTRONIC STATES; NUMERICAL METHODS; REACTION RATES; TRANSITION FLOW;

BENCHMARK CALCULATIONS; COMPUTATIONAL PREDICTIONS; DENSITY-FUNCTIONAL METHODS; MULTIREFERENCE CALCULATIONS; PRODUCT BRANCHING RATIOS; SPECIFIC REACTION PARAMETERS; TORSIONAL ANHARMONICITY; VARIATIONAL TRANSITION STATE THEORY;

RATE CONSTANTS;

EID: 85027046851     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/acs.jpca.6b10600     Document Type: Article

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