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.