Theoretical determination of the rate coefficient for the HO 2+HO 2→H 2O 2+O 2 reaction: Adiabatic treatment of anharmonic torsional effects

Journal of Physical Chemistry A

Volumn 116, Issue 9, 2012, Pages 2089-2100

  Zhou, Dingyu D Y ^a,c   Han, Keli ^b   Zhang, Peiyu ^b   Harding, Lawrence B ^c   Davis, Michael J ^c   Skodje, Rex T ^a,b,c  

^a UNIVERSITY OF COLORADO   (United States)

^b Dalian Institute for Chemical Physics   (China)

^c ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO ELECTRONIC STRUCTURE CALCULATIONS; ACTIVE ELECTRONS; ACTIVE ORBITALS; ADIABATIC THEORY; ANHARMONIC; HIGH TEMPERATURE; INTERMEDIATE COMPLEX; LOW TEMPERATURES; LOW-TEMPERATURE REGIME; MONTE CARLO SAMPLING; POTENTIAL BARRIERS; QUANTUM TUNNELING; RATE COEFFICIENTS; SADDLE POINT; SHOCK TUBE EXPERIMENT; STATISTICAL RATE THEORY; THEORETICAL RATES; TORSIONAL ANGLE; TORSIONAL EFFECT; TRANSITION STATE;

ELECTRONIC STRUCTURE; QUANTUM CHEMISTRY; TEMPERATURE; VEHICULAR TUNNELS;

CALCULATIONS;

EID: 84858030383     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp209684s     Document Type: Article

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