1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Reaction of cyanoacetylene with ground-state carbon atoms in cold molecular clouds
Rent:
Rent this article for
USD
10.1063/1.2148411
/content/aip/journal/jcp/124/4/10.1063/1.2148411
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/4/10.1063/1.2148411

Figures

Image of FIG. 1.
FIG. 1.

The optimized geometries of the six collision complexes of the reaction, in which the point group is in parenthesis, lengths in angstrom, and the angles in degree.

Image of FIG. 2.
FIG. 2.
Image of FIG. 3.
FIG. 3.
Image of FIG. 4.
FIG. 4.

The schematic geometries of variational transition states for carbon decomposition reactions of collision complexes, c1–c6, on the adiabatic triplet-ground-state potential-energy surface of , in which the point group is in parenthesis, the lengths in angstrom, and the angles in degree. Also note that the collision energies are specified in the parentheses next to the corresponding breaking CC bond lengths of tsc1–tsc4, and CN bond lengths of tsc5 and tsc6.

Image of FIG. 5.
FIG. 5.

The reaction paths of the collision complex, c1, in which the energies in kcal/mol relative to the reactants, , are computed with CCSD(T)/cc-pVTZ level of theory with zero-point energy corrections at the optimized geometries, as shown in Figs. 1–4. Note the attempts are not made to locate the transition states for those paths in dotted lines.

Image of FIG. 6.
FIG. 6.

The reaction paths of the collision complex, c2, in which the energies in kcal/mol relative to the reactants, , are computed with CCSD(T)/cc-pVTZ level of theory with zero-point energy corrections at the optimized geometries as shown in Figs. 1–4. Note the attempts are not made to locate the transition states for those paths in dotted lines.

Image of FIG. 7.
FIG. 7.

The reaction paths of the collision complex, c3, in which the energies in kcal/mol relative to the reactants, , are computed with CCSD(T)/cc-pVTZ level of theory with zero-point energy corrections at the optimized geometries, as shown in Figs. 1–4. Note the attempts are not made to locate the transition states for those paths in dotted lines.

Image of FIG. 8.
FIG. 8.

The reaction paths of the collision complex, c4, in which the energies in kcal/mol relative to the reactants, , are computed with CCSD(T)/cc-pVTZ level of theory with zero-point energy corrections at the optimized geometries, as shown in Figs. 1–4. Note the attempts are not made to locate the transition states for those paths in dotted lines.

Image of FIG. 9.
FIG. 9.

The reaction paths of the collision complex, c5, in which the energies in kcal/mol relative to the reactants, , are computed with CCSD(T)/cc-pVTZ level of theory with zero-point energy corrections at the optimized geometries, as shown in Figs. 1–4. Note the attempts are not made to locate the transition states for those paths in dotted lines.

Image of FIG. 10.
FIG. 10.

The reaction paths of the collision complex, c6, in which the energies in kcal/mol relative to the reactants, , are computed with CCSD(T)/cc-pVTZ level of theory with zero-point energy corrections at the optimized geometries, as shown in Figs. 1–4. Note the attempts are not made to locate the transition states for those paths in dotted lines.

Image of FIG. 11.
FIG. 11.

The schematic diagrams [(a)–(f)] for the most probable paths of collision complexes c1–c6, respectively, in which the ’s are the corresponding rate constants.

Image of FIG. 12.
FIG. 12.

The most probable paths of the reaction as indicated in Fig. 11, in which the energies in kcal/mol relative to the reactants, , are computed with CCSD(T)/cc-pVTZ level of theory with zero-point energy corrections at the optimized geometries, as shown in Figs. 1–4.

Tables

Generic image for table
Table I.

The RRKM rate constants computed with zero-point energy-corrected CCSD(T)/cc-pVTZ energies, and harmonic frequencies at collision energies of 0.0, 0.03, 0.15, 2.0, 5.0, and .

Loading

Article metrics loading...

/content/aip/journal/jcp/124/4/10.1063/1.2148411
2006-01-25
2014-04-19
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Reaction of cyanoacetylene HCCCN(XΣ+1) with ground-state carbon atoms C(P3) in cold molecular clouds
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/4/10.1063/1.2148411
10.1063/1.2148411
SEARCH_EXPAND_ITEM