Trajectory‐surface‐hopping calculations involving the three lowest‐energy 2A′ potential surfaces are reported for Na(3p 2P) collisions with H2(v=0, low j) at 0.9 kcal/mol relative translational energy. In addition to the total quenching cross section, we report distributions of final translational energy, final vibrational and rotational quantum numbers, internal energy, scattering angle, and collision time for the quenching collisions. We also report the opacity function, the correlation of scattering angle with impact parameter, and separate product translational spectra for the forward and backward scattered halves of the quenched ensemble. These results provide a detailed picture of the chemical dynamics of a typical quenching system proceeding through a quasibound intermediate configuration with large ionic character.
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1 August 1983
Research Article|
August 01 1983
Trajectory‐surface‐hopping study of Na(3p 2P) +H2 → Na(3s 2S)+H2(v′, j′, θ)
Normand C. Blais;
Normand C. Blais
Chemistry Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
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Donald G. Truhlar
Donald G. Truhlar
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
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J. Chem. Phys. 79, 1334–1342 (1983)
Article history
Received:
March 30 1983
Accepted:
April 28 1983
Citation
Normand C. Blais, Donald G. Truhlar; Trajectory‐surface‐hopping study of Na(3p 2P) +H2 → Na(3s 2S)+H2(v′, j′, θ). J. Chem. Phys. 1 August 1983; 79 (3): 1334–1342. https://doi.org/10.1063/1.445888
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