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

Journal Article · Tue Jul 28 00:00:00 EDT 2009 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3183538· OSTI ID:21559749

Gonzalez-Lezana, T ^[1]; Honvault, P ^[2]; Jambrina, P G ^[3]; Aoiz, F J ^[4]; Launay, J -M ^[5]

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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. Departamento de Quimica Fisica I, Facultad de Quimica, Universidad Complutense, 28040 Madrid (Spain)
5. Institute de Physique de Rennes, UMR CNRS 6251, University of Rennes 1, Campus de Beaulieu, 35042 Rennes Cedex (France)

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.

• OSTI ID: 21559749
• Journal Information: Journal of Chemical Physics, Vol. 131, Issue 4; Other Information: DOI: 10.1063/1.3183538; (c) 2009 American Institute of Physics; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

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