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Title: Dynamics of the D{sup +}+ H{sub 2}→ HD + H{sup +} reaction at the low energy regime by means of a statistical quantum method

The D{sup +}+H{sub 2}(v= 0, j= 0, 1) → HD+H{sup +} reaction has been investigated at the low energy regime by means of a statistical quantum mechanical (SQM) method. Reaction probabilities and integral cross sections (ICSs) between a collisional energy of 10{sup −4} eV and 0.1 eV have been calculated and compared with previously reported results of a time independent quantum mechanical (TIQM) approach. The TIQM results exhibit a dense profile with numerous narrow resonances down to E{sub c}∼ 10{sup −2} eV and for the case of H{sub 2}(v= 0, j= 0) a prominent peak is found at ∼2.5 × 10{sup −4} eV. The analysis at the state-to-state level reveals that this feature is originated in those processes which yield the formation of rotationally excited HD(v′= 0, j′ > 0). The statistical predictions reproduce reasonably well the overall behaviour of the TIQM ICSs at the larger energy range (E{sub c}⩾ 10{sup −3} eV). Thermal rate constants are in qualitative agreement for the whole range of temperatures investigated in this work, 10–100 K, although the SQM values remain above the TIQM results for both initial H{sub 2} rotational states, j= 0 and 1. The enlargement of the asymptotic region for themore » statistical approach is crucial for a proper description at low energies. In particular, we find that the SQM method leads to rate coefficients in terms of the energy in perfect agreement with previously reported measurements if the maximum distance at which the calculation is performed increases noticeably with respect to the value employed to reproduce the TIQM results.« less
Authors:
 [1] ;  [2] ;  [3]
  1. Instituto de Física Fundamental, IFF-CSIC, Serrano 123, 28006 Madrid (Spain)
  2. Lab. Interdisciplinaire Carnot de Bourgogne, UMR CNRS 6303, Univ. Bourgogne, 21078 Dijon Cedex, France and UFR Sciences et Techniques, Univ. de Franche-Comté, 25030 Besançon cedex (France)
  3. Lab. Univers et Particules de Montpellier, Univ. de Montpellier II, LUPM - UMR CNRS 5299, 34095 Montpellier Cedex (France)
Publication Date:
OSTI Identifier:
22224177
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 5; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; DEUTERIUM; DEUTERIUM IONS; HYDROGEN; INTEGRAL CROSS SECTIONS; ION-MOLECULE COLLISIONS; QUANTUM MECHANICS; ROTATIONAL STATES