Direct dynamics study of hydrogen-transfer isomerization of 1-pentyl and 1-hexyl radicals

Journal of Physical Chemistry A

Volumn 113, Issue 43, 2009, Pages 11919-11925

  Zheng, Jingjing ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CANONICAL ENSEMBLE; CANONICAL VARIATIONAL THEORIES; DIRECT DYNAMICS; DIVIDING SURFACES; EXPERIMENTAL MEASUREMENTS; EXPERIMENTAL VALUES; FORWARD REACTIONS; HIGH TEMPERATURE; INTRAMOLECULAR HYDROGEN; ISOMERIZATION REACTION; SINGLE-POINT ENERGY; SMALL-CURVATURE TUNNELING; STATIONARY POINTS; TRANSITION STATE; TRANSMISSION COEFFICIENTS; TUNNELING ,; TUNNELING EFFECTS; VARIATIONAL TRANSITION STATE THEORY;

CURVE FITTING; DYNAMICS; ELECTRON TRANSITIONS; ELECTRONIC STATES; HYDROGEN; ISOMERIZATION; ISOMERS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; TRANSITION FLOW; TUNNELING (EXCAVATION); WIND TUNNELS;

RATE CONSTANTS;

EID: 70350391893     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp903345x     Document Type: Article

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