A multicentric approach to the calculation of nondipolar effects in molecular photoemission

Daniele Toffoli; Piero Decleva

doi:10.1063/1.2939017

A multicentric approach to the calculation of nondipolar effects in molecular photoemission

J Chem Phys. 2008 Jun 21;128(23):234101. doi: 10.1063/1.2939017.

Authors

Daniele Toffoli¹, Piero Decleva

Affiliation

¹ The Lundbeck Foundation Center for Theoretical Chemistry, Department of Chemistry, University of Aarhus, Langelandsgade 140, DK-8000 Aarhus C, Denmark. toffoli@chem.au.dk

PMID: 18570485
DOI: 10.1063/1.2939017

Abstract

The linear combination of atomic orbital approach to the calculation of the molecular continuum spectrum with B-spline basis functions has been extended to calculate first-order nondipolar corrections to the photoelectron angular distributions. The authors give an account of the new implementation and provide an application to the calculation of dipolar and nondipolar contributions to the photoelectron angular distributions from the SF(6) molecule. The proposed approach is a promising tool for the investigation of such effects in the photoemission of large molecules and clusters.