Atomic/Molecular Species Coupled to Solids and Rare Gas Clusters
Thomas George Principal Investigator
MetadataShow full item record
With this grant in the Theoretical and Computational Program of the Chemistry Division, Professor George will perform theoretical studies of the elementary excitations of atoms and molecules coupled to a host matrix, which is either a solid or a cluster. This work is critical in understanding the important experimental data gathered in this area. A formal theory will be developed to describe the dynamics of molecular exciplexes coupled to elementary excitations of a solid matrix; i.e., quasiparticles such as phonons. This theory will incorporate electron-phonon interactions and the effects of spontaneous emission between phonon-shifted electronic states. A semiempirical approach called the diatomics-in-ionic-systems (DIIS) method will be used to study the structure of neutral and positively charged rare gas clusters containing hydrogen and/or halogen species. Special attention will be given to the case of argon cluster. This study will also involve the calculation of excited as well as the ground electronic states.