Experimental and Theoretical Investigation of Light-Atom Doped Clusters and Solids
Abstract
A closely coordinated theoretical and experimental investigation of the non-bonded interactions between B, Al, and other atoms with the hydrogen molecule and other partners has been carried out. Fluorescence excitation and depletion spectra of weakly bound atom - molecule complexes, prepared in supersonic molecular beams, have been recorded and analyzed to derive information on the relevant interaction potentials involving the ground and excited electronic states of the atoms. Particular emphasis was placed on the study of the complex of an Al atom with molecular hydrogen. Global potential energy surfaces, for this system and others, have been computed through electronic structure calculations. These interaction potentials have been employed to calculate the energetics and structure of the binary complexes, as well as to investigate the properties of Al and B atoms doped in solid hydrogen. Through path integral molecular dynamics calculations employing these interaction potentials, the equilibrium properties of an Al atom trapped in solid para-hydrogen has been investigated. A new theory was developed to describe interactions between open-shell atoms mediated by the presence of spherical ligands and was applied to model the recombination of two Al atoms in doped solid hydrogen.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 01, 2003
- Accession Number
- ADA420667
Entities
People
- Millard H. Alexander
- Paul J. Dagdigian
Organizations
- University of Maryland