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Ab initio/Rice-Ramsperger-Kassel-Marcus study of the singlet potential energy surface and of the reactions of with and with (allene and methylacetylene)
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10.1063/1.2227378
/content/aip/journal/jcp/125/13/10.1063/1.2227378
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/13/10.1063/1.2227378

Figures

Image of FIG. 1.
FIG. 1.

Geometries of various isomers optimized at the level. Selected bond lengths and bond angles are given in angstrom and degree, respectively. Geometric parameters of intermediate 15 are optimized at the level and are given in italics.

Image of FIG. 2.
FIG. 2.

Geometries of various transition states on the singlet PES optimized at the level. Selected bond lengths and bond angles are given in angstrom and degree, respectively. Geometric parameters of TS10-15 and TS15- are optimized at the level and are given in italics.

Image of FIG. 3.
FIG. 3.

Relative energies of various isomers (in kcal/mol) with respect to the most stable vinylacetylene structure.

Image of FIG. 4.
FIG. 4.

Complete potential energy map of the reaction and other reactions on the singlet potential energy surface calculated at the G2M(RCC,MP2) level. Relative energies of various species are given in kcal/mol. The energies of 15, TS10-15, and TS15- given in italics are computed from their relative energies with respect to cyclobutadiene 10.

Image of FIG. 5.
FIG. 5.

Potential energy diagram for the most important channels of the reaction.

Image of FIG. 6.
FIG. 6.

Potential energy diagram for isomerization of various cyclic isomers and their dissociation to .

Image of FIG. 7.
FIG. 7.

Calculated branching ratios for various reaction products as functions of the collision energy: (a) , (b) , and (c) .

Tables

Generic image for table
Table I.

Calculated and experimental heats of formation (in kcal/mol) of isomers and dissociation products.

Generic image for table
Table II.

Calculated branching ratios (%) of the and reactions at different collision energies.

Generic image for table
Table III.

Rate constants , steady-state relative concentrations of intermediates, and branching ratios of the and products calculated using the simplified kinetics scheme.

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/content/aip/journal/jcp/125/13/10.1063/1.2227378
2006-10-04
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio/Rice-Ramsperger-Kassel-Marcus study of the singlet C4H4 potential energy surface and of the reactions of C2(XΣg+1) with C4H4(XA1g+1) and C(D1) with C3H4 (allene and methylacetylene)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/13/10.1063/1.2227378
10.1063/1.2227378
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