Multipath variational transition state theory: Rate constant of the 1,4-hydrogen shift isomerization of the 2-cyclohexylethyl radical

Journal of Physical Chemistry A

Volumn 116, Issue 1, 2012, Pages 297-308

  Yu, Tao ^a   Zheng, Jingjing ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC POTENTIAL ENERGY CURVES; ANHARMONICITIES; CURVATURE VECTORS; DENSITY FUNCTIONALS; ENERGY OF ACTIVATION; GASPHASE; MULTI-PATH; MULTICONFIGURATION; REACTION PATHS; SADDLE POINT; THERMAL RATE CONSTANT; TORSIONAL ANHARMONICITY; TRANSITION STATE; TRANSITION STATE STRUCTURE; TRANSITION STATE THEORIES; TRANSMISSION COEFFICIENTS; VARIATIONAL TRANSITION STATE THEORY;

ACTIVATION ENERGY; HYDROGEN; ISOMERIZATION; ISOMERS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; RATE CONSTANTS; TRANSITION FLOW;

ELECTRONIC STATES;

EID: 84855860364     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp209146b     Document Type: Article

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