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Formation of interstellar 2,4-pentadiynylidyne, , via the neutral-neutral reaction of ground state carbon atom, , with diacetylene,
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10.1063/1.2918367
/content/aip/journal/jcp/128/24/10.1063/1.2918367
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/24/10.1063/1.2918367

Figures

Image of FIG. 1.
FIG. 1.

The B3LYP/6-311G(d,p) optimized geometries of the three collision complexes of the reaction, in which the point group is in parenthesis, lengths in angstroms, and the angles in degrees.

Image of FIG. 2.
FIG. 2.

The B3LYP/6-311G(d,p) optimized geometries of the intermediates for the reaction on the adiabatic triplet ground state potential energy surface of , in which the point group is in parenthesis, the lengths in angstroms, and the angles in degrees.

Image of FIG. 3.
FIG. 3.

The B3LYP/6-311G(d,p) optimized geometries of dissociation products for the reaction, in which the point group is in parenthesis, the lengths in angstroms, and the angles in degrees: (a) the hydrogen atom dissociation products, , in doublet ground states; (b) the CH dissociation products, , in doublet ground states; (c) the dissociation products, , in doublet ground states.

Image of FIG. 4.
FIG. 4.

The schematic B3LYP/6-311G(d,p) geometries of the variationl transition states for carbon decomposition reactions of collision complexes, c1–c3, on the adiabatic triplet ground state potential energy surface of , in which the point group is in parenthesis, the lengths in angstroms, and the angles in degrees. Also, note that the collision energies are specified in the parentheses next to the corresponding breaking CC bond lengths of tsc1–tsc3.

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 B3LYP/6-311G(d,p) zero-point energy corrections at the B3LYP/6-311G(d,p) optimized geometries as shown in Figs. 1–3. Note the attempts are not made to locate the transition states for those paths in dotted lines, unless otherwise stated in text.

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 B3LYP/6-311G(d,p) zero-point energy corrections at the B3LYP/6-311G(d,p) optimized geometries as shown in Figs. 1–3. Note the attempts are not made to locate the transition states for those paths in dotted lines, unless otherwise stated in text.

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 B3LYP/6-311G(d,p) zero-point energy corrections at the B3LYP/6-311G(d,p) optimized geometries as shown in Figs. 1–3. Note the attempts are not made to locate the transition states for those paths in dotted lines, unless otherwise stated in text.

Image of FIG. 8.
FIG. 8.

The most probable 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 B3LYP/6-311G(d,p) zero-point energy corrections at the B3LYP/6-311G(d,p) optimized geometries as shown in Figs. 1–3.

Image of FIG. 9.
FIG. 9.

The most probable 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 B3LYP/6-311G(d,p) zero-point energy corrections at the B3LYP/6-311G(d,p) optimized geometries as shown in Figs. 1–3.

Image of FIG. 10.
FIG. 10.

The most probable 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 B3LYP/6-311G(d,p) zero-point energy corrections at the B3LYP/6-311G(d,p) optimized geometries as shown in Figs. 1–3.

Image of FIG. 11.
FIG. 11.

The reaction mechanisms (a–c) derived from the most probable paths of collision complexes (c1–c3), respectively, in which the ’s are the corresponding rate constants.

Image of FIG. 12.
FIG. 12.

The evolution of concentration with time for each species in c1 reaction mechanism as in Fig. 11(a) at collision energies of (a) 0 and (b) .

Image of FIG. 13.
FIG. 13.

The evolution of concentration with time for each species in c2 reaction mechanism as in Fig. 11(b) at zero collision energy.

Image of FIG. 14.
FIG. 14.

The evolution of concentration with time for each species in c3 reaction mechanism as in Fig. 11(c) at zero collision energy.

Tables

Generic image for table
Table I.

The RRKM rate constants computed with B3LYP/6-311G(d,p) zero-point energy corrected CCSD(T)/cc-pVTZ energies, and B3LYP/6-311G(d,p) harmonic frequencies at collision energies of 0.0, 0.03, 0.15, 2.0, 5.0, and .

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2008-06-23
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Formation of interstellar 2,4-pentadiynylidyne, HCCCCC(XΠ2), via the neutral-neutral reaction of ground state carbon atom, C(P3), with diacetylene, HCCCCH(XΣg+1)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/24/10.1063/1.2918367
10.1063/1.2918367
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