The barrier to internal rotation in monomethylphosphine: an ab initio LCAO–MO–SCF study
Abstract
Using two relatively small basis sets, non-empirical self-consistent-field calculations on three conformations of monomethylphosphine show that the relative stability of the three forms is as follows: staggered > semi-eclipsed > eclipsed; the calculated energy barrier between the semi-eclipsed and eclipsed forms agrees with the experimental value.