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Title:Reactive Scattering of an Atom by a Diatom: The Coupled Arrangement Wavefunction Method
Author(s):Eccles, Joseph
Department / Program:Chemical Engineering
Discipline:Chemical Engineering
Degree Granting Institution:University of Illinois at Urbana-Champaign
Subject(s):Chemistry, Physical
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.
Issue Date:1980
Description:69 p.
Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 1980.
Other Identifier(s):(UMI)AAI8026487
Date Available in IDEALS:2015-05-13
Date Deposited:1980

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