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Charge‐exchange in the nonadiabatic Na/W gas‐surface reaction using a diabatic representation
Author(s) -
Kristyan Sandor,
Olson John A.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560108
Subject(s) - diabatic , charge (physics) , chemistry , charge exchange , scattering , atomic physics , padé approximant , physics , quantum mechanics , ion , adiabatic process , mathematical analysis , mathematics
A theoretical description of near‐resonant charge exchange is presented for gas‐surface collisions, based on the eikonal formalism, short wavelength approximation, and diabatic representation. The dynamics of the charge transfer is analyzed for the Na/W system. Accurate model diabatic potential surfaces are used to compute the charge exchange during scattering and desorption. The Pade method is applied to approximate the charge exchange probability. The derivations, developments, and comparisons of approximations of the charge‐exchange probability are discussed. These approximations are useful in experimental surface analysis to estimate the integral value of diabatic coupling between the atomic and ionic states. The frequency of oscillation during the charge‐exchange process is also discussed. Model diabatic potentials in analytic forms for the Na/W system are reported. © 1995 John Wiley & Sons, Inc.