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New ab initio potential energy surface and quantum dynamics of the reaction H(2S) + NH(X3Σ) → N(4S) + H2
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10.1063/1.3636113
/content/aip/journal/jcp/135/10/10.1063/1.3636113
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/10/10.1063/1.3636113

Figures

Image of FIG. 1.
FIG. 1.

Contour plots of the PES for the four different N–H–H angles in internal coordinates 180°, 120°, 90°, and 30°. (Energies here are given in eV and interatomic distances in bohr.) The spacing between the contour lines is given in the contour.

Image of FIG. 2.
FIG. 2.

A comparison between the CS and CC probabilities in the collision energy range of 0–1.0eV for initial quantum numbers v = 0, j = 0, and k 0 = 0, and for total angular momenta J = 10, J = 20, J = 30, J = 40, J = 45.

Image of FIG. 3.
FIG. 3.

The CC and CS integral cross sections include initial quantum numbers (v = 0, j = 0).

Image of FIG. 4.
FIG. 4.

CS and CC Rate constants in the temperature range of 200–2500K. Also shown are the available experimental data and results of QCT and TST theory.

Tables

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Table I.

Parameters of the V NH and V HH.

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Table II.

Dissociation energies and equilibrium distances of the two-body terms (energies are given in kJ/mol, interatomic distances in bohr, and frequencies in cm−1).

Generic image for table
Table III.

Parameters of w ij (i = 1–60, j = 1–3).

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Table IV.

Parameters of w 0j and a i (j = 1–60, b = 1.4482055546397286e+00).

Generic image for table
Table V.

Parameters of switch function (switch locations are given in bohr).

Generic image for table
Table VI.

Comparison of the transition state for collinear geometry and the potential barriers and heat of reaction (interatomic distances in bohr, frequencies in cm−1, and energies in kcal/mol).

Generic image for table
Table VII.

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

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/content/aip/journal/jcp/135/10/10.1063/1.3636113
2011-09-12
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: New ab initio potential energy surface and quantum dynamics of the reaction H(2S) + NH(X3Σ−) → N(4S) + H2
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/10/10.1063/1.3636113
10.1063/1.3636113
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