Study of spectroscopical properties beyond harmonic approximation and thermochemistry of molecular species starting from ab initio potential energy surfaces

Personen :

• Prof. dr.  FRANCOIS J.P. - Universiteit Hasselt (UHASSELT)
  Betoelaagde Belgische partner
  Duur: 1/9/1990-31/8/1994
  

Beschrijving :

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.