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Quantum state-to-state dynamics for the quenching process of Br(2 P 1/2) + H2(v i = 0, 1, j i = 0)
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10.1063/1.3694012
/content/aip/journal/jcp/136/11/10.1063/1.3694012
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/11/10.1063/1.3694012

Figures

Image of FIG. 1.
FIG. 1.

Total (red dashed line) and vibrational state (v f = 0: pink dot-dashed line; v f = 1: dark blue line; v f = 2: light blue dashed line) resolved quenching probabilities as a function of the collision energy for Br(2 P 1/2) + H2(v i = 0, j i = 0) at several J values.

Image of FIG. 2.
FIG. 2.

Total (red dashed line) and vibrational state (v f = 0: pink dot-dashed line; v f = 1: light blue dashed line; v f = 2: dark blue line; v f = 3: maroon dot-dot-dashed line) resolved quenching probabilities as a function of the collision energy for Br(2 P 1/2) + H2(v i = 1, j i = 0) at several J values.

Image of FIG. 3.
FIG. 3.

Relative energies for the two spin-orbit corrected adiabatic potentials (the red solid and blue dashed lines are related to the and 2Π1/2 states, respectively) and the asymptotic vibrational energy levels for the Br(2 P 1/2, 2 P 3/2) + H2(v i , j i = 0) channel.

Image of FIG. 4.
FIG. 4.

The adiabatic vibrational potential energy curves as a function of R in the Jacobi coordinates of the Br + H2 channel. The dashed line indicates the lower adiabatic curves, the solid line indicates the upper adiabatic curves.

Image of FIG. 5.
FIG. 5.

Total quenching and reaction probabilities as a function of the collision energy for Br(2 P 1/2) + H2(v i = 0, j i = 0) at several J values.

Image of FIG. 6.
FIG. 6.

Total quenching and reaction probabilities as a function of the collision energy for Br(2 P 1/2) + H2(v i = 1, j i = 0) at several J values.

Image of FIG. 7.
FIG. 7.

(2J + 1) weighted opacity functions for the quenching processes of Br(2 P 1/2) + H2(v i = 0, j i = 0) (upper panel) and Br(2 P 1/2) + H2(v i = 1, j i = 0) (lower panel) at four collision energies (0.1 eV: red line; 0.4 eV: green long-dashed line; 0.7 eV: blue short-dashed line; 1.0 eV: pink dotted line).

Image of FIG. 8.
FIG. 8.

Total and vibrational state resolved quenching ICSs as a function of the collision energy for Br(2 P 1/2) + H2(v i = 0, j i = 0) (upper panel, total ICS: red dashed line; v f = 0: pink dotted line; v f = 1: dark blue line; v f = 2: light blue dot-dashed line) and Br(2 P 1/2) + H2(v i = 1, j i = 0) (lower panel, total ICS: red dashed line; v f = 0: pink dotted line; v f = 1: light blue dot-dashed line; v f = 2: dark blue line; v f = 3: maroon dot-dot-dashed line). The notation “× 15” means that the ICSs were multiplied by a factor of 15.

Image of FIG. 9.
FIG. 9.

Total quenching and reaction ICSs as a function of the collision energy for Br(2 P 1/2) + H2(v i = 0, j i = 0) (upper panel) and Br(2 P 1/2) + H2(v i = 1, j i = 0) (lower panel).

Image of FIG. 10.
FIG. 10.

Rotational state distribution for the quenching processes of Br(2 P 1/2) + H2(v i = 0, j i = 0) (a) and Br(2 P 1/2) + H2(v i = 1, j i = 0) (b) at four collision energies.

Image of FIG. 11.
FIG. 11.

Total quenching rate constants of Br(2 P 1/2) + H2(v i = 0, 1, j i = 0) (upper panel) and comparison between calculated and experimental quenching rate constants of Br(2 P 1/2) + H2(v i = 0, j i = 0) (lower panel) ranging from 100 to 600 K.

Tables

Generic image for table
Table I.

Numerical parameters used in the wave packet calculations for the quenching process. Atomic units are used unless stated otherwise.

Generic image for table
Table II.

Numerical parameters used in the wave packet calculations for the reactive process, Br(2 P 1/2) + H2(v i = 1, j i = 0) → HBr + H. Atomic units are used unless stated otherwise.

Generic image for table
Table III.

Calculated and available experimental quenching rate constants (10−12 cm3 molecule−1s−1) of Br(2 P 1/2) + H2(v i = 0,j i = 0) at 300 K.

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/content/aip/journal/jcp/136/11/10.1063/1.3694012
2012-03-20
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum state-to-state dynamics for the quenching process of Br(2P1/2) + H2(vi = 0, 1, ji = 0)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/11/10.1063/1.3694012
10.1063/1.3694012
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