In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Professor Freed will develop theories and computational methods in the areas of photodissociation dynamics, the electronic structure of molecules, the dynamics of adsorbed molecules, and molecular relaxation processes. Generalizations of the open shell photodissociation theory will be made to include the effects of external magnetic fields and hyperfine interactions and splittings, and to treat the nonadiabatic interactions in the photodissociation of triatomic molecules to open shell fragments. The effective valence shell Hamiltonian method will be further developed to include properties other than energies and to further study the correlation contributions to the bond length dependence of two-center integrals.

Agency
National Science Foundation (NSF)
Institute
Division of Chemistry (CHE)
Application #
8913123
Program Officer
Paul S. Bagus
Project Start
Project End
Budget Start
1990-02-01
Budget End
1994-01-31
Support Year
Fiscal Year
1989
Total Cost
$477,400
Indirect Cost
Name
University of Chicago
Department
Type
DUNS #
City
Chicago
State
IL
Country
United States
Zip Code
60637