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Time-dependent quantum wave packet study of the Ar+H2 +→ArH++H reaction on a new ab initio potential energy surface for the ground electronic state (12 A′)
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10.1063/1.4803116
/content/aip/journal/jcp/138/17/10.1063/1.4803116
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4803116

Figures

Image of FIG. 1.
FIG. 1.

The energy at different active orbitals for three different Ar–H–H angles. Black line represents 16 active orbitals (14 a′+ 2 a″), red line represents 17 active orbitals (14 a′+ 3 a″), blue line represents 18 active orbitals (14 a′+ 4 a″).

Image of FIG. 2.
FIG. 2.

Contour plots of the new PES for four different Ar–H–H angles in internal coordinates (energies are given in kcal/mol).

Image of FIG. 3.
FIG. 3.

The comparison of the asymptotic region between the LLZ and present PES through the contour map corresponding to 45° (energies are given in kcal/mol).

Image of FIG. 4.
FIG. 4.

The comparison of the interaction region between the LLZ and present PESs through the contour map corresponding to 45° (energies are given in kcal/mol).

Image of FIG. 5.
FIG. 5.

-dependent reaction probabilities of the Ar + H ( = 0, = 0) → ArH + H reaction on the new surface at = 90 and 100. (—) represents = 8; (----) represents = 9; and (-•-•) represents = 10.

Image of FIG. 6.
FIG. 6.

Dependence of the reaction probabilities on the collision energy of the Ar + H ( = 0, = 0) → ArH + H reaction on the new surface at = 10, 20, 30, 40, 50, 60, 70, 80, 90, and 100. (—) represents CC and (----) represents CS.

Image of FIG. 7.
FIG. 7.

Weighed partial wave contributions to the integral cross sections of Ar + H ( = 0, = 0) → ArH + H reaction as a function of total angular momentum at four collision energies 0.1, 0.4, 0.7, and 1.0 eV. (—) represents CC and (----) represents CS.

Image of FIG. 8.
FIG. 8.

Dependence of the integral reaction cross sections on the collision energy of the Ar + H ( = 0, = 0) → ArH + H reaction on the new surface. (—) represents CC, (----) represents CS, and (•) experimental measurement (Ref. ).

Tables

Generic image for table
Table I.

The energy of the stationary points geometries of two larger basis sets. (Energies and interatomic distances are given in atomic units.)

Generic image for table
Table II.

Parameters of the two-body terms and for N = 10.

Generic image for table
Table III.

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

Generic image for table
Table IV.

Parameters of the three-body terms for M = 10. β = 0.8500203052, β = 0.05.

Generic image for table
Table V.

Equilibrium distances of ArH complex and the well depth. (Energies are given in kcal/mol, interatomic distances in bohr.)

Generic image for table
Table VI.

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

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/content/aip/journal/jcp/138/17/10.1063/1.4803116
2013-05-06
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Time-dependent quantum wave packet study of the Ar+H2+→ArH++H reaction on a new ab initio potential energy surface for the ground electronic state (12A′)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4803116
10.1063/1.4803116
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