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.
Puzzarini C., De Lara-Castells M.P., Tarroni R., Palmieri P., Domaison J. (1999). Accurate ab initio prediction of the rovibrational energy levels and equilibrium geometry of carbonyl selenide (OCSe). PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1(17), 3955-3960 [10.1039/a904547c].
Accurate ab initio prediction of the rovibrational energy levels and equilibrium geometry of carbonyl selenide (OCSe)
Puzzarini C.;Tarroni R.;Palmieri P.;
1999
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
