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New ab initio coupled potential energy surfaces for the Br(2 P 3/2, 2 P 1/2) + H2 reaction
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10.1063/1.3656242
/content/aip/journal/jcp/135/16/10.1063/1.3656242
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/16/10.1063/1.3656242

Figures

Image of FIG. 1.
FIG. 1.

The diabatic 2Σ+ (solid line) and 2Π (dashed line) potential curves as a function of R with r = 1.4 bohr for collinear geometries in the entrance channel.

Image of FIG. 2.
FIG. 2.

Adiabatic potentials (solid symbols and lines) and diabatic potentials (open symbols and dashed lines) as a function of Jacobi angle γ for (R, r) = (6.0 bohr, 1.4 bohr) in (a) and (R, r) = (6.8 bohr, 1.4 bohr) in (b).

Image of FIG. 3.
FIG. 3.

Contour plots of the diabatic off-diagonal potentials V 1 (upper panel) and V 2 (lower panel) as a function of R and γ with r fixed at 1.4 bohr. Note that V 1 potential has an opposite sign for γ > 90°. The contour intervals are 0.005 eV.

Image of FIG. 4.
FIG. 4.

Contour plots of the diabatic diagonal potentials V Σ (upper panel) and V Π (lower panel) as a function of R and γ with r fixed at 1.4 bohr. The contour intervals are 0.1 and 0.2 eV for the upper and lower panels, respectively.

Image of FIG. 5.
FIG. 5.

Contour plots of the diabatic diagonal potentials V Σ (upper panel) and V Π (lower panel) as a function of R and r with γ fixed at 45°. The contour intervals are 0.3 eV.

Image of FIG. 6.
FIG. 6.

Contour plots of the diabatic off-diagonal potentials V 1 (upper panel) and V 2 (lower panel) as a function of R and r with γ fixed at 45°. The contour intervals are 0.005 eV.

Image of FIG. 7.
FIG. 7.

Potential energy curves for the three SO corrected adiabatic potentials along the minimum energy path of the lowest adiabatic potential. Both the (black line) and 2Π3/2 (red line) states correlate with the Br (2 P 3/2) + H2 asymptote, while the 2Π1/2 state (green line) is related to the Br (2 P 1/2) + H2 asymptote. The energy zero point corresponds to the Br (2 P) + H2 asymptote.

Image of FIG. 8.
FIG. 8.

Total reaction probabilities (J = 0) of the Br(2 P 3/2, 2 P 1/2) + H2 i = 0, j i = 0) → HBr + H reaction as a function of the collision energy.

Image of FIG. 9.
FIG. 9.

Integral cross sections (ICSs) of the Br(2 P 3/2, 2 P 1/2) + H2 i = 0, j i = 0) → HBr + H reaction as a function of the collision energy.

Tables

Generic image for table
Table I.

Comparison of barrier properties for the Br + H2 reaction with and without diabatization. (Bond length in bohr, angle in degree, barrier height in kcal·mol−1, and frequency in cm−1).

Generic image for table
Table II.

Numerical parameters used in the wave packet calculations. (Atomic units are used unless stated otherwise.)

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/content/aip/journal/jcp/135/16/10.1063/1.3656242
2011-10-31
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: New ab initio coupled potential energy surfaces for the Br(2P3/2, 2P1/2) + H2 reaction
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/16/10.1063/1.3656242
10.1063/1.3656242
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