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Exact quantum scattering study of the H + HS reaction on a new ab initio potential energy surface H2S (3 A )
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10.1063/1.3690051
/content/aip/journal/jcp/136/9/10.1063/1.3690051
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/9/10.1063/1.3690051

Figures

Image of FIG. 1.
FIG. 1.

Contour plots of the potential energy surface for the four different S-H-H angles in internal coordinates (180°, 120°, 90°, and 60°). Energies here are given in kcal/mol and interatomic distances in bohrs. The spacing between the contour lines is 5 kcal/mol. The dotted line is 0 kcal/mol relative to the energy of the reactant H + HS. At the linear geometry, another line (2 kcal/mol) is presented.

Image of FIG. 2.
FIG. 2.

Similar to Figure 1, but for the four different H-S-H angles in internal coordinates and another line (7 kcal/mol) is presented at the linear geometry.

Image of FIG. 3.
FIG. 3.

Comparison of the calculated reaction probabilities for total angular momentum J = 0 between the QCT and TDWP calculations for the abstraction and exchange reaction over the collision energy range of 0.0 to 2.0 eV.

Image of FIG. 4.
FIG. 4.

A comparison between the CC and CS probabilities in the collision energy range of 0.0−2.0 eV for initial quantum numbers v 0 = 0 and j 0 = 0, and the total momentum J = 10, 20, 30, 40, 50, and 60 for the abstraction channel.

Image of FIG. 5.
FIG. 5.

Same as for Fig. 4 except for the exchange channel and the total momentum J = 10, 20, 30, and 40.

Image of FIG. 6.
FIG. 6.

A comparison between the CC and CS cross section in the collision energy range of 0.0−2.0 eV for the abstraction and exchange-reaction.

Image of FIG. 7.
FIG. 7.

The reaction cross sections of H + HS (v = 0, 1, j = 0) for the abstraction and exchange as a function of collision energy.

Tables

Generic image for table
Table I.

Ab initio H (2 S) + HS (2Π) energies for special geometries.

Generic image for table
Table II.

H (2 S) + HS (2Π) saddle-point and asymptotic configuration energies.

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/content/aip/journal/jcp/136/9/10.1063/1.3690051
2012-03-06
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Exact quantum scattering study of the H + HS reaction on a new ab initio potential energy surface H2S (3A″)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/9/10.1063/1.3690051
10.1063/1.3690051
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