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Title: Effects of the rotational excitation of D{sub 2} and of the potential energy surface on the H{sup +}+D{sub 2}{yields}HD+D{sup +} reaction

The H{sup +}+D{sub 2}{yields}HD+D{sup +} reaction has been theoretically investigated by means of an exact quantum mechanical approach, a quasiclassical trajectory method, and two statistical methods based in the propagation of either wave functions or trajectories. The study addresses the possible changes on the overall dynamics of the title reaction when the D{sub 2} diatom is rotationally excited to its v=0, j=1 state. In addition, the reactivity for the ground rotational state on two different potential energy surfaces (PESs), namely, the surface by Aguado et al. [J. Chem. Phys. 112, 1240 (2000)] and the PES by Kamisaka et al. [J. Chem. Phys. 116, 654 (2002)], is examined. Reaction probabilities and cross sections at 0.524 and 0.1 eV collision energies are calculated. The major differences with respect to the reaction initiated with D{sub 2} in its ground rovibrational state are observed for the lowest collision energy E{sub c}=0.1 eV. Differential cross sections have been found to depend to some extend on the PES employed. In addition, at E{sub c}=0.1 eV further discrepancies in the total and rotational cross sections are noticeable.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [6]
  1. Instituto de Fisica Fundamental (CSIC), Serrano 123, 28006 Madrid (Spain)
  2. Institut UTINAM, UMR CNRS 6213 and University of Franche-Comte, Campus de la Bouloie, 25030 Besancon Cedex (France)
  3. Departamento de Quimica Fisica, Facultad de Ciencias Quimicas, Universidad de Salamanca, 37008 Salamanca (Spain)
  4. (Spain)
  5. Departamento de Quimica Fisica I, Facultad de Quimica, Universidad Complutense, 28040 Madrid (Spain)
  6. Institute de Physique de Rennes, UMR CNRS 6251, University of Rennes 1, Campus de Beaulieu, 35042 Rennes Cedex (France)
Publication Date:
OSTI Identifier:
21559749
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 131; Journal Issue: 4; Other Information: DOI: 10.1063/1.3183538; (c) 2009 American Institute of Physics
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; DEUTERIUM; DEUTERIUM IONS; DIFFERENTIAL CROSS SECTIONS; EXCITATION; GROUND STATES; ION-MOLECULE COLLISIONS; POTENTIAL ENERGY; PROBABILITY; QUANTUM MECHANICS; REACTION KINETICS; ROTATIONAL STATES; VIBRATIONAL STATES; WAVE FUNCTIONS CHARGED PARTICLES; COLLISIONS; CROSS SECTIONS; ENERGY; ENERGY LEVELS; ENERGY-LEVEL TRANSITIONS; EXCITED STATES; FUNCTIONS; HYDROGEN ISOTOPES; ION COLLISIONS; IONS; ISOTOPES; KINETICS; LIGHT NUCLEI; MECHANICS; MOLECULE COLLISIONS; NUCLEI; ODD-ODD NUCLEI; STABLE ISOTOPES