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.

Accurate ab initio prediction of the rovibrational energy levels and equilibrium geometry of carbonyl selenide (OCSe) / Puzzarini C.; De Lara-Castells M.P.; Tarroni R.; Palmieri P.; Domaison J.. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9076. - STAMPA. - 1:17(1999), pp. 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.
1999
Accurate ab initio prediction of the rovibrational energy levels and equilibrium geometry of carbonyl selenide (OCSe) / Puzzarini C.; De Lara-Castells M.P.; Tarroni R.; Palmieri P.; Domaison J.. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9076. - STAMPA. - 1:17(1999), pp. 3955-3960. [10.1039/a904547c]
Puzzarini C.; De Lara-Castells M.P.; Tarroni R.; Palmieri P.; Domaison J.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/918803
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