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

Research project IT/SC/011 (Research action IT)

Persons :

Description :

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.

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