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Ab initio three-dimensional atom-diatom reaction cross sections using hyperspherical coordinates and variational surface functions

Citation

Cuccaro, Steven Andrew (1991) Ab initio three-dimensional atom-diatom reaction cross sections using hyperspherical coordinates and variational surface functions. Dissertation (Ph.D.), California Institute of Technology. http://resolver.caltech.edu/CaltechETD:etd-06192007-074253

Abstract

This thesis discusses the development of a symmetrized hyperspherical coordinate technique for the calculation of accurated differential cross sections in the reactive collision of an atom with a diatomic molecule in three-dimensional space. The hyperspherical methodology has the advantage that all regions of configuration space are treated equivalently; this allows the reduction of the reactive scattering problem to an equivalent inelastic scattering problem, which is both computationally simpler and more straightforward conceptually.

The hyperspherical methodology is discussed in detail, including the expansion of the scattering wavefunction in terms of a basis of local hyperspherical surface functions and the calculation of this basis set. The methods are applied to the H + H2 system (using the LSTH potential energy surface) and used to calculate scattering matrices and partial wave cross sections for this reaction up to a total energy of 1.6 eV. The results presented here include the geometric phase effect due to the conical intersection of the H3 system, along with a set of results which do not include this effect for comparison with the previous work in the field.

Item Type:Thesis (Dissertation (Ph.D.))
Degree Grantor:California Institute of Technology
Division:Chemistry and Chemical Engineering
Major Option:Chemistry
Thesis Availability:Restricted to Caltech community only
Research Advisor(s):
  • Kuppermann, Aron
Thesis Committee:
  • Unknown, Unknown
Defense Date:11 December 1990
Record Number:CaltechETD:etd-06192007-074253
Persistent URL:http://resolver.caltech.edu/CaltechETD:etd-06192007-074253
Default Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:2647
Collection:CaltechTHESIS
Deposited By: Imported from ETD-db
Deposited On:19 Jun 2007
Last Modified:26 Dec 2012 02:53

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