Vib-rotational state-selected and energy resolved total reaction probabilities for the title reaction in three dimensions are calculated on the McLaughlin–Thompson–Joseph–Sathyamurthy potential energy surface, by the time-dependent wave packet (WP) method for the total angular momentum . The probabilities as obtained by the time-energy mapping of the reactive flux of the WP across a dividing surface in the asymptotic product channel reveal a large number of narrow resonances, in agreement with the time-independent quantum mechanical results available in the literature. While initial vibrational excitation of is shown, in general, to enhance the reaction probability considerably, in agreement with the experimental observations, rotational excitation has only a marginal influence.
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1 November 1997
Research Article|
November 01 1997
Resonances in He + → + H reaction in three-dimensions: Energy resolved total reaction probabilities by the time-dependent wave packet method
S. Mahapatra;
S. Mahapatra
Department of Chemistry, Indian Institute of Technology, Kanpur 208 016, India
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N. Sathyamurthy
N. Sathyamurthy
Department of Chemistry, Indian Institute of Technology, Kanpur 208 016, India
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J. Chem. Phys. 107, 6621–6626 (1997)
Article history
Received:
May 05 1997
Accepted:
July 24 1997
Citation
S. Mahapatra, N. Sathyamurthy; Resonances in He + → + H reaction in three-dimensions: Energy resolved total reaction probabilities by the time-dependent wave packet method. J. Chem. Phys. 1 November 1997; 107 (17): 6621–6626. https://doi.org/10.1063/1.474904
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