Combustion chemistry: Important features of the C 3H 5 potential energy surface, including allyl radical, propargyl + H 2, allene + H, and eight transition states

Journal of Physical Chemistry A

Volumn 115, Issue 49, 2011, Pages 14209-14214

  Narendrapurapu, Beulah S ^a   Simmonett, Andrew C ^a   Schaefer, Henry F ^a   Miller, James A ^b   Klippenstein, Stephen J ^b  

^a UNIVERSITY OF GEORGIA   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALLYL RADICALS; BASIS SETS; CCSD; CENTRAL ATOM; COMBUSTION CHEMISTRY; CORRELATION TREATMENT; COUPLED CLUSTER METHODOLOGY; COUPLED CLUSTERS; COUPLED-CLUSTER THEORY; DUNNING'S CORRELATION; FOCAL POINTS; HYDROCARBON COMBUSTION; INTERCONVERSIONS; PERTURBATIVE TRIPLE EXCITATIONS; PROPARGYL; QUADRUPLE EXCITATIONS; STATIONARY POINTS; TERMINAL CARBON ATOMS; TRANSITION STATE; TRIPLE EXCITATION; ZERO-POINT VIBRATIONAL ENERGIES;

CLUSTER ANALYSIS; COMBUSTION; FREE RADICALS; FUNCTIONAL GROUPS; HYDROCARBON REFINING; HYDROCARBONS; NUMERICAL METHODS; POTENTIAL ENERGY; QUANTUM CHEMISTRY;

POTENTIAL ENERGY SURFACES;

EID: 83455201777     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp206389q     Document Type: Article

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