Propagators, Spectra and Bonding Concepts

J. Vincent Ortiz, Department of Chemistry, Auburn University

Propagator methods enable efficient calculation of transition energies and probabilities and also provide a succinct, pictorial description of the corresponding differences in electronic structure.  New methods that are based on transition operator reference ensembles, quasiparticle virtual orbitals and alternative schemes for the evaluation of electron repulsion integrals have extended the scope of  propagator methods for the determination of electron binding energies.  New, perturbative self-energy expressions have proven successful for two-electron propagator calculations of double electron binding energies and polarization propagator calculations of excitation energies. The interpretive power of these methods is illustrated by applications which enable assignment of spectra on reactive, anionic clusters, molecules of biochemical importance and species with unusual, diffusely-bound electrons.

Oral