In this project in the Theoretical and Computational Chemistry Program of the Division of Chemistry, investigations are being carried out to elucidate the mechanisms of photodissociation, geminate recombination, and vibrational relaxation of diatomic negative ions imbedded within molecular clusters. These ions include diatomic halogen anions solvated by carbon dioxide molecules. The methods of electron transfer theory are being combined with molecular dynamics simulations to study the interplay between charge localization and solvation. %%% Molecular ions in the gas-phase can become "solvated" by surrounding neutral molecules in much the same way as metal ions become "solvated" by water molecules in aqueous solution. In this study theoretical and computational methods are being used to characterize such clusters and their interactions with light.

Agency
National Science Foundation (NSF)
Institute
Division of Chemistry (CHE)
Application #
9217693
Program Officer
Andrew Komornicki
Project Start
Project End
Budget Start
1993-02-01
Budget End
1996-07-31
Support Year
Fiscal Year
1992
Total Cost
$199,000
Indirect Cost
Name
University of Colorado at Boulder
Department
Type
DUNS #
City
Boulder
State
CO
Country
United States
Zip Code
80309