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Dynamics of hydrogen atom and proton transfer reactions. Symmetric case

Babamov, V. K. and Marcus, R. A. (1981) Dynamics of hydrogen atom and proton transfer reactions. Symmetric case. Journal of Chemical Physics, 74 (3). pp. 1790-1798. ISSN 0021-9606.

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A method is devised for treating the transfer of a light particle such as a hydrogen atom or a proton between two heavy particles, for the case of a collinear symmetric reaction AH+A-->A+HA. Polar coordinates (rho,theta) with origin at the origin of the usual mass-weighted skewed-angle potential energy contour plot are employed to simplify the calculation. Symmetric and antisymmetric vibrationally adiabatic states are obtained at each rho. They provide an effective potential for the rho motion and are used to obtain the elastic adiabatic phase shifts for the rho motion and from them the transfer probability. The rho motion corresponds approximately to that of the heavy particles and the theta to that of the light one. Semiclassical limiting expressions are obtained and provide a description of light particle tunneling at low energies for heavy–light–heavy particle systems. Numerical results are given and the present approximation is good for the systems investigated.

Item Type:Article
Additional Information:Copyright © 1981 American Institute of Physics. (Received 25 September 1980; accepted 14 October 1980) We are pleased to acknowledge the support of this research by a contract with the Office of Naval Research. The calculations reported here were performed at the computing center at the University of Illinois, supported by a grant from the Research Board and on the Dreyfus-NSF Theoretical Chemistry computer (VAX 11/780) at Caltech for which we express our appreciation. We are grateful to Dr. D.J. Malik, Dr. J. Eccles, and Professor D. Secreast for providing us with their eigenvalue program. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 6314.
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Deposited On:21 May 2008
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