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- W2105764149 abstract "An ab initio calculation has been performed on the lowest seven doublet and six quartet Rydberg states of CIO at the CASSCF/MRCI level and with basis sets suitable for the extended molecular orbitals of such states (aug-cc-pVTZ with up to eleven extra Gaussian functions). Calculations on the quartet states reveal the energy ordering of Rydberg orbitals to be 4sσ, 4pπ, 4pσ;, 3dδ, 3dσ and 3dπ. The calculated doublet ab initio potential curves confirm experimental assignments of the C2Σ- and F2Σ- states but require reassignments for the symmetries of the D (2Δ), E (2Π) and H (2Δ) Rydberg states. These revisions are supported by spin-orbit coupling calculations that suggest the separation between the Ω components is small. In addition, a 2Σ+ state has been identified as the likely upper state for two previously unassigned vibronic bands recorded in absorption studies." @default.
- W2105764149 created "2016-06-24" @default.
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- W2105764149 date "2000-06-20" @default.
- W2105764149 modified "2023-09-25" @default.
- W2105764149 title "A CASSCF/MRCI study of the low-lying Rydberg states of CIO" @default.
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- W2105764149 doi "https://doi.org/10.1080/00268970009483350" @default.
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