1. OCS2+ dication spectroscopy and electronic states
- Author
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Brites, V., Eland, J.H.D., and Hochlaf, M.
- Subjects
- *
SPECTRUM analysis , *SCISSION (Chemistry) , *DISSOCIATION (Chemistry) , *ELECTRONIC structure - Abstract
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+ +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. [Copyright &y& Elsevier]
- Published
- 2008
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