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- W2078466447 abstract "The molecular parameters of disulfane, H2S2, have been determined in large-scale ab initio calculations using the coupled-cluster method, CCSD(T), and the basis sets of double- to quadruple-zeta quality. With the largest basis set employed, cc-pVQZ, the equilibrium parameters are determined to be r(SS) = 2.0670 A, r(SH) = 1.3430 A, ∠(SSH) = 97.98°, ∠ (HSSH) = 90.66°, Vtrans = 1958 cm−1, and Vcis = 2714 cm−1." @default.
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- W2078466447 date "1996-08-01" @default.
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- W2078466447 title "An ab initio study on the equilibrium structure and torsional potential energy function of disulfane" @default.
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- W2078466447 doi "https://doi.org/10.1016/0009-2614(96)00714-2" @default.
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