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Trends in Physical Chemistry   Volumes    Volume 6 
Abstract
Dynamics of the charge, proton, hydrogen and energy transfer reactions: ab-initio MO and trajectory approaches
Hiroto Tachikawa
Pages: 279 - 313
Number of pages: 35
Trends in Physical Chemistry
Volume 6 

Copyright © 1997 Research Trends. All rights reserved

ABSTRACT
 
The theoretical studies on the proton, hydrogen and charge transfer reactions in gas phase, carried out by direct ab-initio dynamics and quasi-classical trajectory calculations, have been reviewed. Especially, we focus our attention on the selectivity of vibrational and rotational states of products in the reactions. The reactions studied are X‾ + HY → HX(v,J) + Y‾ (where X,Y = O, F, Cl) for the proton transfer, A+ + BC → A + BC+ (v,J) for the charge transfer, and NH3+ + NH3 → NH4+ + NH2 for the proton and hydrogen atom transfers. In addition, the energy transfer reaction O(1D) + N2 → 0(3P) + N2(v,J) in ozone layer has been studied. The results are compared with recent experiments.
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