Explanation for the structural differences of S2+4, S04 and S2?4 |
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| Authors: | Aniko E Foti Vedene H Smith Dennis R Salahub |
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| Institution: | Department of Chemistry, Queen''s University, Kingston, Ontario, Canada K7L 3N6 Canada;Département de Chimie, Université de Montréal, Montréal, Québec, Canada H3C 3V1 |
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| Abstract: | An explanation for the geometry changes upon successive double reductions of S2+4 (square planar, D4h symmetry) to neutral S4 (for which the structure is unknown) and finally to S2?4 (non-planar, C2 symmetry) is given on the basis of orbital eigenvalues and wavefunctions calculated with the self-consistent-field Xα scattered-wave molecular orbital method. |
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