Applications of a simple molecular wavefunction. Part 13.—Open-shell calculations for hydrogen-bridge structures

Abstract

Calculations have been made, using open-shell many-determinant FSGO wave functions, for the species Li2H2, Be2H4 and B2H6 containing hydrogen bridge structures. Corresponding calculations have been made for the monomers to estimate the energy of dimerization. Comparison has been made between open-shell and closed-shell calculations in order to assess the importance of electron correlation in dimerization. Similar calculations have been performed for the non-classical structure of the ethyl cation containing one hydrogen atom in the bridge region; calculations were also made for the classical form in order to estimate the relative stability of the two forms.