Reactive Scattering of an Atom by a Diatom: The Coupled Arrangement Wavefunction Method

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.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Chemical Engineering

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2015

Author dc:creator

• Eccles, Joseph

• Chemistry, Physical

Language dc:language

eng

Identifier

(UMI)AAI8026487

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/77035