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The asymptotic region of the potential energy surfaces relevant for the O(P-3)+SO(X-3 Sigma(-)) reaction

Abstract : The potential energy surfaces (PESs) and the spin-orbit couplings for all states of sulfur dioxide correlating with the lowest O((3)p) + SO(X(3)Sigma(-)) asymptote have been calculated in the bond formation region employing correlated electronic wavefunctions. The PESs are found to be strongly anisotropic along the bending coordinate. For linear (OSO)-O-... approach, the Sigma states lie below the Pi states; for the (OOS)-O-... orientation the Pi/Sigma ordering is opposite. For perpendicular approaches their A' components form avoided crossings. The electron spin quantum number is no longer a good quantum number for geometries where the multiplets come close together. (c) 2005 Elsevier B.V. All rights reserved.
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Submitted on : Wednesday, May 2, 2012 - 11:48:36 PM
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Isabelle Navizet, P. Rosmus. The asymptotic region of the potential energy surfaces relevant for the O(P-3)+SO(X-3 Sigma(-)) reaction. Chemical Physics Letters, Elsevier, 2005, 411 (4-6), pp.457--462. ⟨10.1016/j.cplett.2005.06.054⟩. ⟨hal-00693799⟩

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