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Lookup NU author(s): Faye Kemp, Dr Iain McNab
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Highly correlated ab initio methods were used in order to generate the potential energy curves of the electronic states of the SO2+ dication and of the electronic ground state of the neutral SO molecule. These curves were used to predict the spectroscopic properties of this dication and to perform forward calculations of the double photoionization spectrum of SO. In light of spin-orbit calculations, the metastability of this doubly charged ion is discussed: for instance, the rovibrational levels of the X 1Σ+ and A3Σ+ states are found to present relatively long lifetimes. In contrast, the other electronic excited states should predissociate to form S+ and O+ in their electronic ground states. The simulated spectrum shows structures due to transitions between the v=0 vibrational level of SO (X3Σ -) and the vibrational levels below the barrier maximum of 11 of the calculated electronic states. The 21Σ+ electronic state of SO2+ received further treatment: in addition to vibrational bands due to the below barrier energy levels of this electronic state, at least nine continuum resonances were predicted which are responsible for the special shape of the spectrum in this energy region. This work is predictive in nature and should stimulate future experimental investigations dealing with this dication. © 2005 American Institute of Physics.
Author(s): Ben Houria A, Ben Lakhdar Z, Hochlaf M, Kemp F, McNab IR
Publication type: Article
Publication status: Published
Journal: Journal of Chemical Physics
Year: 2005
Volume: 122
Issue: 5
Pages: 1-10
ISSN (print): 0021-9606
ISSN (electronic): 1089-7690
Publisher: American Institute of Physics
URL: http://dx.doi.org/10.1063/1.1834513
DOI: 10.1063/1.1834513
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