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Dynamics of Reactions Involving Hydrogen Atom or Proton Transfer Symmetric Case.
CALIFORNIA INST OF TECH PASADENA ARTHUR AMOS NOYES LAB OF CHEMICAL PHYSICS
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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 yield 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 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 comparisons are given and the present approximation is good for the systems investigated. Author
APPROVED FOR PUBLIC RELEASE