From atoms to biomolecules: a fruitful perspective

Abstract

We present a summary of the research activities of the ''Quantum Chemistry and Atomic Physics'' theoretical group of the ''Chimie Quantique et Photophysique'' Laboratory at Université Libre de Bruxelles. We emphasize the links between the three orientations of the group: theoretical atomic spectroscopy, structure, and molecular dynamics and list the perspectives of our collaboration.

Determination of photodissociation and radiative association cross sections from the same time-dependent calculation

“…As the photodissociation cross sections are highly dependent on the vibrational wavefunction of the initial state, we computed the wavefunctions for the b 3 Σ + state using its potential energy curve obtained at the CASSCF and CI levels using the augcc-PV6Z basis set (instead of aug-cc-PV5Z) supplemented with the orbitals optimized by Loreau et al (2010). We then resolved the vibrational nuclear equation in a basis of B-Splines to obtain the energies and wavefunctions of its vibrational levels (Bachau et al 2001, Loreau et al 2010b, Cauët et al 2012. The problem was solved for all possible values of J by adding the corresponding centrifugal term to the potential.…”