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Theoretical investigations of the SH+ and LiS+ cations

Abstract : Reliable theoretical data on spectroscopy and spin-orbit matrix elements are computed for the lowest electronic states of SH+ and LiS+ ions. Accurate spectroscopic predictions for their excited electronic states are given. For SH+, polarization minima at large internuclear distances are located in addition to the strongly bound electronic states already known. For LiS+, our calculations confirm that the electronic ground state of this ion is of (3)Sigma(-) species and reveal the existence of a (1)Delta state presenting a potential well as deep as the potential of the ground state. Moreover, the LiS+ electronic excited states potential energy curves possess shallow potential minima in the molecular region and at long-internuclear distances. Generally, these shallow minima may be populated during low energy collisions between the corresponding atomic fragments. Finally, spin-orbit calculations have allowed giving accurate determinations of the spin-orbit splittings for these cations and elucidation of the predissociation mechanisms of SH+ leading to the formation of the S+ and H species in their electronic ground states. Accordingly, long-lived SH+ ions can be found in the (XE-)-E-3, a(1)Delta and b(1)Sigma(+) electronic states and the rovibrational levels of LiS+ in its electronically excited and ground states should be weakly perturbed. (C) 2006 Elsevier Inc. All rights reserved.
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Submitted on : Wednesday, May 2, 2012 - 11:19:50 PM
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F. Khadri, H. Ndome, S. Lahmar, Z. Ben Lakhdar, M. Hochlaf. Theoretical investigations of the SH+ and LiS+ cations. Journal of Molecular Spectroscopy, Elsevier, 2006, 237 (2), pp.232--240. ⟨10.1016/j.jms.2006.04.001⟩. ⟨hal-00693754⟩



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