Simple ab initio calculations using a floating basis. Comparative study of internal rotation in alkanes and silanes

Abstract

Calculations have been carried out for several conformations of ethane, propane, disilane and trisilane, using an adaption of the floating spherical gaussian orbital model. The rotational barriers, geometry changes and the conformational dependence of various first and second order properties were determined. The rotational barriers in silanes are predicted to be considerably smaller than those in alkanes. Reasons for this difference are discussed.