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Quantum three-body reaction dynamics including the geometric phase effect.

Citation

Wu, Yi-Shuen Mark (1992) Quantum three-body reaction dynamics including the geometric phase effect. Dissertation (Ph.D.), California Institute of Technology. http://resolver.caltech.edu/CaltechTHESIS:09152011-095849979

Abstract

Accurate quantum mechanical reactive scattering calculations within the framework of symmetrized hyper spherical coordinate techniques are presented for several processes involving collisions of an electron with a hygrogen atom and an atom with a diatomic molecule in three-dimensional space, and the collinear collision of an atom with a diatomic molecule. In addition to the interest of the processes themselves, the results are compared with previous experimental and theoretical results in such a way as to provide tests of the general usefulness of the methods used.

The general theory for the calculation of accurate differential cross sections in the reactive collision of an atom with a diatomic molecule including the geometric phase effect in three-dimensional space is described. This methodology has permitted, for the first time, the calculation of integral and differential cross sections over a significantly larger range of collision energies (up to 2.6 eV total energy) than previously possible for the system H + H_2.

We present numerical solutions of the quantum mechanical streamlines of probability current density for collinear atom-diatom reactions. It is used to study the barrier height dependence of dynamics on the C1 + HC1 reaction.

Item Type:Thesis (Dissertation (Ph.D.))
Subject Keywords:Chemistry
Degree Grantor:California Institute of Technology
Division:Chemistry and Chemical Engineering
Major Option:Chemistry
Thesis Availability:Public (worldwide access)
Research Advisor(s):
  • Kuppermann, Aron
Thesis Committee:
  • Marcus, Rudolph A.
  • Gray, Harry B.
  • McKoy, Basil Vincent
Defense Date:14 February 1992
Record Number:CaltechTHESIS:09152011-095849979
Persistent URL:http://resolver.caltech.edu/CaltechTHESIS:09152011-095849979
Default Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:6673
Collection:CaltechTHESIS
Deposited By: John Wade
Deposited On:16 Sep 2011 22:00
Last Modified:07 Jan 2014 16:02

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