Research project IT/SC/011 (Research action IT)
In the project, the potential energy surface of the species under consideration is studied in the neighbourhood of the stationary point. Post Hartree-Fock techniques, such as many-body perturbation theory and coupled methods are used. From the ab-initio potential energy surface the harmonic and anharmonic force constant are calculated. Vibrational SCF-CI is used to obtain the energy levels. The partition functions are set up and the thermodynamic functions evaluated.