Ab Initio Gradient Calculation of the Molecular Structures of Dimethyl Ether and Dimethyl Sulfide

Abstract The molecular structures and torsional potentials of (CH3)2O and (CH3)2S have been calculated by the ab initio gradient method using a MIDI-4 basis set augumented with polarization functions. The calculations have confirmed that the molecules take the staggered-staggered conformation with C2v symmetry.