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
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.))|
|Degree Grantor:||California Institute of Technology|
|Division:||Chemistry and Chemical Engineering|
|Thesis Availability:||Public (worldwide access)|
|Defense Date:||14 February 1992|
|Default Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||John Wade|
|Deposited On:||16 Sep 2011 22:00|
|Last Modified:||07 Jan 2014 16:02|
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