Reactive Scattering of an Atom by a Diatom: The Coupled Arrangement Wavefunction Method
Eccles, Joseph
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https://hdl.handle.net/2142/77035
Description
Title
Reactive Scattering of an Atom by a Diatom: The Coupled Arrangement Wavefunction Method
Author(s)
Eccles, Joseph
Issue Date
1980
Department of Study
Chemical Engineering
Discipline
Chemical Engineering
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Chemistry, Physical
Language
eng
Abstract
A formalism for reactive scattering in three dimensions is developed. It is shown to be equivalent to the coupled T and K operator methods of Kouri, Craigie and Secrest. The relationship between the two methods shows that the coupled operator methods as previously presented are computationally not useful. The present method, the coupled arrangement wavefunction (CAW) method, is developed and specialized for e('-) + H scattering. Computational results are presented for this system with an internal basis set of up to three functions. These results find a Feshbach resonance below the first excitation threshold, in agreement with experiments and previous calculations.
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