Combining UniChem and electron momentum spectroscopy to study valence electronic structure of molecules

摘要

We report on utilization of UniChem computational chemistry codes to help elucidate the valence electronic structure of molecules. The experimental (e,2e) coincidence spectroscopy, known as electron momentum spectroscopy, provides detailed binding energy spectra and orbital momentum distributions. The Flinders-developed AMOLD program computes the angle-averaged molecular structure factor for each orbital. The necessary theoretical input of AMOLD is extracted from the UniChem ab-inito code DGauss. Our effort to incorporate AMOLD into the UniChem interface is summarized. With modelling and computation machinery available through UniChem and AMOLD we use standard UniChem features to build the molecule, to minimise the total energy, and to provide input (coordinates and molecular orbitals) to AMOLD computations of the scattering intensity for a range of molecules. The method is illustrated by the results for (1.1.1.) propellane. (authors). 15 refs., 9 figs. (Atomindex citation 27:039128)