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Comparison of two-body and three-body decomposition of ethanedial, propanal, propenal, n-butane, 1-butene, and 1,3-butadiene
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10.1063/1.3675682
/content/aip/journal/jcp/136/2/10.1063/1.3675682
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/2/10.1063/1.3675682

Figures

Image of FIG. 1.
FIG. 1.

Schematic representation of fragment linear momenta , , and for triple dissociation to A + B + C. The three vectors are shifted to have origins at the center of mass of molecule ABC. θ, ϕ, and χ are the angles between recoil directions of fragments A and B, of B and C, and of C and A, respectively.

Image of FIG. 2.
FIG. 2.

Potential-energy surface of ethanedial (C2H2O2) for binary and triple dissociation channels. Relative energies were calculated at the level of CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311G(d,p) + ZPE[B3LYP/6-311G(d,p)] and given here in kcal mol−1. Pertinent molecular structures are presented therein.

Image of FIG. 3.
FIG. 3.

Same as Fig. 2 except for propanal (C3H6O).

Image of FIG. 4.
FIG. 4.

Same as Fig. 2 except for n-butane (C4H10).

Image of FIG. 5.
FIG. 5.

Same as Fig. 2 except for 1-butene (C4H8).

Image of FIG. 6.
FIG. 6.

Same as Fig. 2 except for 1,3-butadiene (C4H6).

Tables

Generic image for table
Table I.

Product branching ratios calculated for the photodissociation of five molecular systems at two excitation wavelengths.

Generic image for table
Table II.

Recoil angles and translational energy fractions of fragments in the triple dissociation ABC → A + B + C of six molecular systems.

Generic image for table
Table III.

Force constants (k), reduced masses (μ), and harmonic vibrational frequencies (ν) of the dissociating vibrational modes of transition structures corresponding to the concerted triple dissociation.a

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/content/aip/journal/jcp/136/2/10.1063/1.3675682
2012-01-10
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Comparison of two-body and three-body decomposition of ethanedial, propanal, propenal, n-butane, 1-butene, and 1,3-butadiene
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/2/10.1063/1.3675682
10.1063/1.3675682
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