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Exact quantum scattering study of the reaction on a new ab initio potential energy surface
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10.1063/1.3277120
/content/aip/journal/jcp/132/1/10.1063/1.3277120
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/1/10.1063/1.3277120

Figures

Image of FIG. 1.
FIG. 1.

Contour plots of the PES for the four different Ne–H–H angles in internal coordinates (180°, 120°, 90°, and 60°). Energies here are given in eV and interatomic distances in bohr. The spacing between the contour lines is 0.10 eV; the highest contour line is explicitly given. The dotted line is 0 eV relative to the energy of the reactant .

Image of FIG. 2.
FIG. 2.

The present minimum energy pathways (solid lines) are compared with the ones from Ref. 11 (dotted lines). The energies are given in eV.

Image of FIG. 3.
FIG. 3.

A comparison between the CC and CS probabilities in the collision energy range of 0.5–1.5 eV for initial quantum numbers , , and , and for total angular momenta (a) , (b) , (c) , (d) , (e) , and (f) .

Image of FIG. 4.
FIG. 4.

A comparison between the CC and CS cross section in the collision energy range of 0.5–1.5 eV for and and (a) ; (b) ; (c) ; and (d) averaged.

Image of FIG. 5.
FIG. 5.

The reaction probabilities of for as a function of total energy.

Image of FIG. 6.
FIG. 6.

Comparison between the present cross sections (CC, solid line; CS, short dashed line) in and the experimental cross sections (filled circles) of Zhang et al. (Ref. 4)for and . The deconvoluted LOC cross-section curve (dotted line) and corrected QCT cross sections (QCT corr, open circles) (Ref. 4) are also shown in the figure.

Tables

Generic image for table
Table I.

Dissociation energies and equilibrium distances of the two-body terms (energies are given in eV, interatomic distances in bohr, and frequencies in ).

Generic image for table
Table II.

Comparison of the well depth and location for collinear geometry. ( is the distance of Ne–H and is the H–H distance. Distances are in bohr, energies in eV, and frequencies in ).

Generic image for table
Table III.

Parameters for the quantum calculations (all quantities are given in a.u., unless otherwise indicated).

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/content/aip/journal/jcp/132/1/10.1063/1.3277120
2010-01-05
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Exact quantum scattering study of the Ne+H2+ reaction on a new ab initio potential energy surface
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/1/10.1063/1.3277120
10.1063/1.3277120
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