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A combined crossed-beam and theoretical study of the reaction dynamics of O(3P) + C2H3 → C2H2 + OH: Analysis of the nascent OH products with the preferential population of the Π(A′) component
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10.1063/1.4767772
/content/aip/journal/jcp/137/20/10.1063/1.4767772
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/20/10.1063/1.4767772

Figures

Image of FIG. 1.
FIG. 1.

A typical LIF spectrum in the (0–0) band region of the nascent OH (A 2 Σ + ← X 2 Π) produced from the reaction channel (3) of O(3P) + C2H3 → C2H2 (acetylene) + OH.

Image of FIG. 2.
FIG. 2.

Boltzmann plots of the nascent OH distributions as a function of rotational energy for: (a) F 1 and (b) F 2 states of υ = 0 in the reaction channel of O(3P) + C2H3 → C2H2 (acetylene) + OH. The slope of the straight line was used to deduce rotational temperature. (c) Spin-orbit state and (d) Λ-doublet population ratios for υ = 0.

Image of FIG. 3.
FIG. 3.

(a) Schematic energy diagram of the potential energy surface with the optimized geometries along the O(3P) + C2H3 reaction coordinates at the CBS-QB3 level of theory. Values in parentheses denote experimental values (kcal mol−1). (b) Optimized geometries of the reactant, products, intermediates, and transition states.

Image of FIG. 4.
FIG. 4.

Energy profile for the H-atom abstraction processes in the reactions of O(3P) with C2H3, and a series of hydrocarbon molecules and radicals.

Image of FIG. 5.
FIG. 5.

(a) Prior (open circles) and Boltzmann (filled circles) distributions obtained using an average available energy of 73.1 kcal mol−1. Arrows indicate the intervals used to assign rotational temperatures (see text). (b) Rotational surprisal plots for the nascent OH produced in the reaction: O(3P) + C2H3 → C2H2 (acetylene) + OH.

Image of FIG. 6.
FIG. 6.

(a) Comparison of two computed pathways of vINT2 showing the dependence on the dihedral angles (τ) of 0° and 180° along the reaction coordinates of O(3P) + C2H3 → C2H2 (acetylene) + OH at the CBS-QB3 level of theory. (b) Comparison of two pathways leading to the preferential populations of the Π(A′) and Π(A″) components in the high N″components of the nascent OH products in the reactions of O(3P) + C2H3 → C2H2 (acetylene) + OH and O(3P) + C3H3 → C3H2 (cyclopropenylidene) + OH (see text).

Tables

Generic image for table
Table I.

Summary of experimental and prior results for OH (X 2 Π: υ = 0) rotational temperatures, spin-orbit, and Λ-doublet state populations in the reaction of O(3P) + C2H3 → C2H2 (acetylene) + OH.

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/content/aip/journal/jcp/137/20/10.1063/1.4767772
2012-11-29
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A combined crossed-beam and theoretical study of the reaction dynamics of O(3P) + C2H3 → C2H2 + OH: Analysis of the nascent OH products with the preferential population of the Π(A′) component
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/20/10.1063/1.4767772
10.1063/1.4767772
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