OCS2+ dication spectroscopy and electronic states

Nuclear motion in carbonyl sulfide induced by resonant core electron excitation

“…Brites et al 12 calculated potential surfaces in the dication and found the energetic barrier from the linear to bent geometry is about 4 eV. Their calculations indicate that in addition to the dissociation channels discussed so far an isotopic form is energetically possible.…”

“…Calculated potential-energy surfaces show that the O + / CS + channel is at the lowest energy. Brites et al 12 calculation of the dication orbitals shows an increasing electron density in the C-O bonding orbital thus strengthening the C-O bond. The C-S orbital, on the other hand, loses charge, and the C-S bond length is increased.…”

“…The distribution peaks at between 4 and 5 eV, which despite the poor statistics, is in reasonable agreement with Brites' predicted value. 12 The angular distribution of fragments and a fit to the anisotropy are shown in Fig. 7͑b͒.…”

“…The reaction energy was calculated to be approximately 4 eV. Brites et al 12 made multireference configuration interaction calculations of a number of electronic states of the dication to examine kinetic energy releases and dissociation along both O-C and C-S bonds. They found the ground electronic state to have a long lifetime before dissociation to CO + / S + .…”

Carbon dioxide ion dissociations after inner shell excitation and ionization: The origin of site-specific effects

“…This reaction is not observed after ionization of CO 2 by other pathways; for comparison formation of S 2 + occurs in valence ionization of CS 2 , 26,27 but SO + is not detected from OCS valence ionization. 28 Laksman et al 13 also show by ion-ion correlation that at least some of the O 2 + arises from double ionization, as it is detected in coincidence with C + ions. They suggest that this may be its only formation pathway.…”