Quasi-classical trajectory study of the HO + CO → H + CO 2 reaction on a new ab initio based potential energy surface

Journal of Physical Chemistry A

Volumn 116, Issue 21, 2012, Pages 5057-5067

  Li, Jun ^a   Xie, Changjian ^a,b   Ma, Jianyi ^a   Wang, Yimin ^c   Dawes, Richard ^d   Xie, Daiqian ^b   Bowman, Joel M ^c   Guo, Hua ^a  

^a UNIVERSITY OF NEW MEXICO   (United States)

^b NANJING UNIVERSITY   (China)

^c EMORY UNIVERSITY   (United States)

^d MISSOURI UNIVERSITY OF SCIENCE AND TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; DIFFERENTIAL CROSS SECTION; EXPERIMENTAL DATA; FORWARD BIAS; HIGH-PRESSURE LIMITS; PROMOTING EFFECT; QUANTUM-MECHANICAL TREATMENTS; QUASICLASSICAL TRAJECTORIES; ROTATIONAL EXCITATION; THERMAL RATE COEFFICIENTS; TRANSITION STATE; TRANSLATIONAL ENERGY DISTRIBUTIONS; VIBRATIONAL EXCITATION;

CALCULATIONS; DYNAMICS; EXCITED STATES; EXPERIMENTS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; REACTION KINETICS;

CARBON DIOXIDE;

EID: 84861729285     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp302278r     Document Type: Article

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