The Interaction of Light Atoms with Small Molecular Clusters
Abstract
Collaborative experimental and theoretical investigations of non-bonding interactions of the light atoms boron, carbon, oxygen, and aluminum with the hydrogen molecule and other species (rare gases and small molecules) have 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. In a theoretical approach toward understanding these interactions, sophisticated quantum chemical methods have been employed to compute accurate interaction potentials. The derived potential energy surfaces have been employed to estimate the binding energies and spectroscopic parameters of binary complexes. Comparison with experimental data provides important information to calibrate the accuracy of the computed interactions. Monte-Carlo methods have been employed to determine the binding energies of larger complexes. Using path integral molecular dynamics and interaction potentials derived from our work, the equilibrium properties of a boron impurity trapped in solid para-hydrogen have been investigated. A semiclassical Franck-Condon technique was employed to simulate the 3s<-- 2p absorption spectrum of the B chromophore.
Document Details
- Document Type
- Technical Report
- Publication Date
- Nov 01, 2000
- Accession Number
- ADA387517
Entities
People
- Millard H. Alexander
- Paul J. Dagdigian
Organizations
- Johns Hopkins University