화학공학소재연구정보센터
Inorganic Chemistry, Vol.50, No.8, 3379-3386, 2011
Sulfur Dioxide in Water: Structure and Dynamics Studied by an Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation
An ab initio Quantum Mechanical Charge Field Molecular Dynamics Simulation (QMCF MD) was performed to investigate structure and dynamics behavior of hydrated sulfur dioxide (SO2) at the Hartree-Fock level of theory employing Dunning DZP basis sets for solute and solvent molecules. The intramolecular structural characteristics of SO2, such as S = O bond lengths and O = S = O bond angle, are in good agreement with the data available from a number of different experiments. The structural features of the hydrated SO2 were primarily evaluated in the form of S-O-wat and O-SO2-H-wat radial distribution functions (RDFs) which gave mean distances of 2.9 and 2.2 angstrom, respectively. The dynamical behavior characterizes the solute molecule to have structure making properties in aqueous solution or water aerosols, where the hydrated SO2 can easily get oxidized to form a number of sulfur(VI) species, which are believed to play an important role in the atmospheric processes.