Variable reaction coordinate transition state theory: Analytic results and application to the C2H3+H→C2H4 reaction

Journal of Chemical Physics

Volumn 118, Issue 12, 2003, Pages 5442-5455

  Georgievskii, Yuri ^a   Klippenstein, Stephen J ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CARBON INORGANIC COMPOUNDS; COMPUTER SIMULATION; ELECTRON TRANSITIONS; GEOMETRY; HAMILTONIANS; HYDROGEN; INTEGRAL EQUATIONS; KINETIC ENERGY; LAGRANGE MULTIPLIERS; MOLECULAR VIBRATIONS; POTENTIAL ENERGY;

REACTIVE FLUX; TRANSITIONAL MODE CONTRIBUTION; VARIABLE REACTION COORDINATE TRANSITION STATE THEORY;

REACTION KINETICS;

EID: 0037460979     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1539035     Document Type: Article

References (25)

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22. All distances are measured in bohr, the center of mass of the vinyl fragment is at the origin of the reference frame, whose axes are directed along the principal axes of the vinyl fragment, and the orientation of the axes corresponds qualitatively to the one in Fig. 2.
23. See EPAPS Document No. E-JCPSA6-118-011308 for the figures of the optimized radius as a function of the pivot point position at T = 400 K for the frontside, backside, and both-sides reaction channels. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
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