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On the formation of S2O at low energies: An ab initio study

Abstract : The potential energy curves and the spin-orbit couplings for all the electronic states correlating with the lowest dissociation asymptote of S2O have been calculated by accurate ab initio approaches, including full-valence complete active space self-consistent field and internally contracted multi-reference configuration interaction. One-dimensional cuts of the three-dimensional potential energy surfaces are presented for linear and bent geometries, providing useful energetic information on the different paths of formation of S2O, starting from various fragments.
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Contributor : Roberto Linguerri <>
Submitted on : Thursday, June 28, 2012 - 1:45:45 PM
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Isabelle Navizet, N. Komiha, Roberto Linguerri, Gilberte Chambaud, P. Rosmus. On the formation of S2O at low energies: An ab initio study. Chemical Physics Letters, Elsevier, 2010, 500 (4-6), pp.207-210. ⟨10.1016/j.cplett.2010.10.012⟩. ⟨hal-00712853⟩



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