Topics in chemical physics: I, Semiclassical reactive scattering theory: II, Corrected effective medium theory
Creators
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.
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Additional details
Publishing Information
- Imprint Pagination
- 245 p.
- Report number
- IS-T--1385
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 20043041
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Resource subtype / Literary indicator
- Thesis
- Descriptors DEI
- ATOM-MOLECULE COLLISIONS; CHEMISORPTION; HAMILTONIANS; HYDROGEN; PHYSICAL CHEMISTRY; SCATTERING; SCHROEDINGER EQUATION; WAVE FUNCTIONS
- Descriptors DEC
- ATOM COLLISIONS; CHEMICAL REACTIONS; CHEMISTRY; COLLISIONS; DIFFERENTIAL EQUATIONS; ELEMENTS; EQUATIONS; FUNCTIONS; MATHEMATICAL OPERATORS; MOLECULE COLLISIONS; NONMETALS; PARTIAL DIFFERENTIAL EQUATIONS; QUANTUM OPERATORS; SEPARATION PROCESSES; WAVE EQUATIONS
Optional Information
- Notes
- Portions of this document are illegible in microfiche products.