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Theoretical study of the potential energy surface and rate constants and product branching ratios of the and reactions
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10.1063/1.2929821
/content/aip/journal/jcp/128/21/10.1063/1.2929821
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/21/10.1063/1.2929821

Figures

Image of FIG. 1.
FIG. 1.

Potential energy map of the system. The numbers show relative energies (in kcal/mol) of various isomers and transition states as well as fragment pairs calculated at the level of theory.

Image of FIG. 2.
FIG. 2.

Potential energy profile for the most favorable channels of the and reactions calculated at the level. The numbers indicate relative energies (in kcal/mol) of various species in kcal/mol.

Image of FIG. 3.
FIG. 3.

Geometric scheme used for the scan of the potential energy surface along the entrance channel of the reaction.

Image of FIG. 4.
FIG. 4.

Calculated thermal rate constants for the and reactions in comparison with experimental values for (from Ref. 34).

Image of FIG. 5.
FIG. 5.

Schematic presentation of possible mechanisms of the reactions. Bold italic numbers show relative energies (or estimated energy range) of various structures in kcal/mol.

Tables

Generic image for table
Table I.

Relative energies (kcal/mol) of various fragment pairs in the system with respect to .

Generic image for table
Table II.

Calculated product branching ratios of the and reactions under single-collision conditions at different collision energies .

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/content/aip/journal/jcp/128/21/10.1063/1.2929821
2008-06-03
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical study of the C6H3 potential energy surface and rate constants and product branching ratios of the C2H(Σ+2)+C4H2(Σg+1) and C4H(Σ+2)+C2H2(Σg+1) reactions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/21/10.1063/1.2929821
10.1063/1.2929821
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