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Journal of Chemical Physics / Volume 132 / Issue 17 / ARTICLES / Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

J. Chem. Phys. 132, 174305 (2010); http://dx.doi.org/10.1063/1.3409734 (7 pages)

Rotational dependence of the proton-transfer reaction HBr++CO2→HOCO++Br. I. Energy versus angular momentum effects

Lisa Paetow, Franziska Unger, Witali Beichel, Gernot Frenking, and Karl-Michael Weitzel

Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Str., 35032 Marburg, Germany

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(Received 18 February 2010; accepted 5 April 2010; published online 6 May 2010)

Cross sections for the endothermic proton-transfer reactions of rotationally state-selected HBr+ and DBr+ ions with CO2 were measured in a guided ion beam apparatus in order to determine the influence of rotational excitation and collision energy in the center of mass (c.m.) system on the cross section. Ab initio calculations were performed to obtain energetic information about reactants, intermediates, and products. In the experiment HBr+ and DBr+ ions were prepared with the same mean rotational quantum number but different mean rotational energies as the rotational constants differ by about a factor of two. The mean rotational energy was varied from 1.4 to 66.3 meV for HBr+ and from 0.7 to 43.0 meV for DBr+. Collision energies (Ec.m.) ranged from 0.32 to 1.00 eV. Under all conditions considered, an increase in the rotational excitation leads to a decrease in the cross section for both reactions. However, the effect is more pronounced for the higher collision energies. For Ec.m. = 1.00 and 0.85 eV; a comparison between the results for HBr+ and DBr+ indicates that the cross section is dominated by effects of rotational energy rather than angular momentum. For lower collision energies the cross sections for the deuteron transfer and the proton transfer are in best agreement if not compared for the same c.m. collision energy but for the same value of the difference between the collision energy and the reaction enthalpy.

© 2010 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. EXPERIMENTAL APPROACH
  3. COMPUTATIONAL DETAILS
  4. RESULTS AND DISCUSSION
  5. SUMMARY AND OUTLOOK

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KEYWORDS and PACS

Keywords

ab initio calculations, angular momentum, carbon compounds, chemical exchanges, enthalpy, hydrogen compounds, ion-molecule reactions, rotational states

PACS

  • 82.30.Hk

    Chemical exchanges (substitution, atom transfer, abstraction, disproportionation, and group exchange)

  • 82.30.Fi

    Ion-molecule, ion-ion, and charge-transfer reactions

  • 82.20.Pm

    Rate constants, reaction cross sections, and activation energies

  • 82.20.Fd

    Collision theories; trajectory models

  • 82.20.Hf

    Product distribution

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3409734

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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