Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5376046 | Chemical Physics | 2008 | 11 Pages |
Abstract
High level electronic structure calculations on the OCS2+ dication made by the spdfg cc-pV5Z/CASSCF/MRCI method are presented. They enable a detailed interpretation of the newly recorded spectra of this ion made by the time-of-flight photoelectron photoelectron coincidence (TOF-PEPECO) method, and provide a reliable basis for analysis of its dissociation pathways. The major dissociation to CO+Â +Â S+ appears to occur not on the ground state surface, but from an excited electronic state. Possible involvement of the CSO2+ isomer in dissociation is discussed.
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Authors
V. Brites, J.H.D. Eland, M. Hochlaf,