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

Technical Report · Fri Jul 01 04:00:00 EDT 1988

OSTI ID:6493600

Kress, J D

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 + H/sub 2/ collinear exchange reaction using the Porter-Karplus II potential energy surface.

• Research Organization: Ames Lab., IA (USA)
• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 6493600
• Report Number(s): IS-T-1385; ON: DE89007606
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
CHEMICAL REACTIONS
CHEMISORPTION
CHEMISTRY
COLLISIONS
DIFFERENTIAL EQUATIONS
ELEMENTS
EQUATIONS
FUNCTIONS
HAMILTONIANS
HYDROGEN
MATHEMATICAL OPERATORS
MOLECULE COLLISIONS
NONMETALS
PARTIAL DIFFERENTIAL EQUATIONS
PHYSICAL CHEMISTRY
QUANTUM OPERATORS
SCATTERING
SCHROEDINGER EQUATION
SEPARATION PROCESSES
SORPTION
WAVE EQUATIONS
WAVE FUNCTIONS