Accurate abinitio prediction of the rovibrational energy levels and equilibrium geometry of carbonyl selenide (OCSe)

Abstract

The geometry and the anharmonic force field of carbonyl selenide (OCSe) have been investigated using multi reference configuration interaction theory. The computed potential energy surface and geometry have been refined by a least squares adjustment of the theoretical spectroscopic parameters to reproduce all available spectroscopic frequencies and constants. The Fermi interaction between the 2ν₂ and ν₃ bands has been investigated in detail using perturbative and variational methods.