Published July 1988 | Version v1
Report Restricted

Topics in chemical physics: I, Semiclassical reactive scattering theory: II, Corrected effective medium theory

Description

Two distinct areas within theoretical chemical physics are investigated in this dissertation. First, the dynamics of collinear exchange reactions is treated within a semiclassical Gaussian wavepacket (GWP) description. Second, a corrected effective medium (CEM) theory is derived which yields: a one-active-body description of the binding energy between an atom and an inhomogeneous host; and an N-active-body description of the interaction energy for an N atom system. To properly treat the dynamics of collinear exchange reactions, two extensions to the previous methodology of GWP dynamics are presented: evaluation of the interaction picture wavefunction propagators directly via the GWP solution to the time-dependent Schrodinger equation; and use of an expansion of GWPs to represent the initial translational plane wave. This extended GWP dynamical approach is applied to the H + H2 collinear exchange reaction using the Porter-Karplus II potential energy surface

Availability note (English)

MF available from INIS under the Report Number; Available from NTIS, PC A12/MF A01 - OSTI; 1 as DE89007606.

Files

Restricted

The record is publicly accessible, but files are restricted to users with access.

Additional details

Publishing Information

Imprint Pagination
245 p.
Report number
IS-T--1385

Optional Information

Notes
Portions of this document are illegible in microfiche products.