Force constant calculations of methyl mercuric bromide and methyl-d3 mercuric bromide

Abstract

The infra-red and Raman spectra of CH3HgBr and CD3HgBr are reported. Force constants have been calculated on the basis of an almost complete force field which was arrived at by systematic modifications of an approximate field using the Jacobian matrix. All the constants which significantly affect the calculated frequencies have been taken into account; the calculated force field is consistent with the hybrid orbital force field, which has not been assumed, although further refinements are necessary if a more detailed comparision is expected.