Structure and Dynamics of Sulfate Ion in Aqueous SolutionAn ab initio QMCF MD Simulation and Large Angle X-ray Scattering Study

摘要: The hydrated sulfate ion has been characterized in aqueous solution structural and dynamic aspects using ab initio quantum mechanical charge field (QMCF) molecular dynamics (MD) simulation large angle X-ray scattering (LAXS) methods. LAXS data show an average coordination number of the up to 12 water molecules bound through hydrogen bonding, while QMCF MD displays a wide range numbers between 8 14 with value ∼11. Os···Ow distance cannot be distinguished from Ow···Ow experiment; weighted mean O···O is 2.880(10) A. In simulation, distances are found very similar, namely, 2.86 2.84 A, respectively. S−Os bond S···Ow have determined by experiment as 1.495(6) 3.61(2) respectively, indicating nearly tetrahedral S−Os···Ow angle. ∼5% deviations (1.47 3.82 A) experimental on...