Roaming pathway leading to unexpected water + vinyl products in C 2H4OH dissociation

Journal of Physical Chemistry Letters

Volumn 1, Issue 20, 2010, Pages 3058-3065

  Kamarchik, Eugene ^a,b   Koziol, Lucas ^a   Reisler, Hanna ^a   Bowman, Joel M ^b   Krylov, Anna I ^a  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^b EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COUPLED CLUSTERS; DIFFERENT MODES; ENERGY PATHS; MOLECULAR DYNAMICS SIMULATIONS; OH RADICAL; QUASICLASSICAL TRAJECTORIES; TOTAL ENERGY; TRAJECTORY CALCULATIONS; TRANSITION STATE; UNIMOLECULAR DISSOCIATION; VIBRATIONAL ENERGIES; WATER PRODUCTION; ZERO-POINT ENERGIES;

DENSITY FUNCTIONAL THEORY; FREE RADICALS; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; REACTION KINETICS; TRAJECTORIES;

DISSOCIATION;

EID: 77958502913     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz1011884     Document Type: Article

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