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| - Computational Study of the Mono- and Dianions of SO2, SO3, SO4, S2O3, S2O4,S2O6, and S2O8
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| - DFT theory(B3LYP/6-311+G(2d)//B3LYP/6-31+G(d)) has been used tocharacterize sulfoxy anions anddianions as large asS2O82-, while post-HFtheory ([QCISD(T)/6-31+G(2df)]//MP2/6-31+G(d)) hasbeenused for systems as large asS2O32-.Adiabatic and vertical ionization potentials have been computedtoassess the gas-phase stability of the dianions. Three dianions(S2O62-,S2O82-, andSO42-·4H2O)are predictedto have positive vertical ionization energies.S2O62- ispredicted to have a negative (exothermic) adiabaticionization potential; however, a large predicted geometry changebetween the dianion and monoanionrationalizes the measurable experimental lifetime of the dianion in thegas phase. Isotropic hyperfine couplingconstants for 33S have been calculated for the sulfoxymonoanions and compared with experiment.
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