From ab initio potential energy surfaces to state-resolved reactivities: X + H2O 虠 HX + OH [X = F, Cl, and O(3P)] reactions

Journal of Physical Chemistry A

Volumn 119, Issue 20, 2015, Pages 4667-4687

  Li, Jun ^a,b   Jiang, Bin ^a   Song, Hongwei ^a   Ma, Jianyi ^c   Zhao, Bin ^a   Dawes, Richard ^d   Guo, Hua ^a  

^a UNIVERSITY OF NEW MEXICO   (United States)

^b CHONGQING UNIVERSITY   (China)

^c SICHUAN UNIVERSITY   (China)

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

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; DYNAMICS; MOLECULAR PHYSICS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

AB INITIO POTENTIAL ENERGY SURFACE; DYNAMICAL CALCULATIONS; GLOBAL POTENTIAL ENERGY SURFACES; PERMUTATION SYMMETRY; QUANTUM DYNAMICAL METHODS; QUANTUM MECHANICAL METHOD; QUASICLASSICAL TRAJECTORIES; REACTION COORDINATES;

CHLORINE COMPOUNDS;

EID: 84930226536     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/acs.jpca.5b02510     Document Type: Article

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