A variational method for the calculation of spin-rovibronic energy levels of any triatomic molecule in an electronic triplet state

The triatomic spin-rovibronic variational code RVIB3 has been extended to include the effect of two uncoupled electrons, for both 3 Σ - and 3 Π (Renner-Teller) electronic states. The spin-orbital-rotational kinetic energy is included in the usual way, via terms ( ). The phenomenological terms are in...

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Bibliographic Details
Published in:Molecular physics 2005-03, Vol.103 (6-8), p.1131-1137
Main Authors: Carter, Stuart, Handy, Nicholas C., Tarroni, Riccardo
Format: Article
Language:English
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Summary:The triatomic spin-rovibronic variational code RVIB3 has been extended to include the effect of two uncoupled electrons, for both 3 Σ - and 3 Π (Renner-Teller) electronic states. The spin-orbital-rotational kinetic energy is included in the usual way, via terms ( ). The phenomenological terms are introduced to reproduce the spin-orbit and spin-spin splittings, respectively. Calculations are performed to evaluate the spin-rovibronic energy levels of CCO and CCO for which the Born-Oppenheimer potentials are derived from high-accuracy ab initio calculations.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268970412331332961