The Computation of Wave Functions in Momentum Space - II: The Hydrogen Molecule Ion

Abstract

A new approach is made to the problem of computing accurate momentum distribution functions for electrons in molecules. The usual molecular orbital wave function (linear combination of atomic orbitals) has already been employed for this purpose but has proved inadequate in attempts to explain the width of the Compton profile. Using the method of a previous paper, the l.c.a.o. type of molecular orbital is formally corrected by iteration. In most cases it seems likely that the corrected orbital will be associated with a greater spread of the momentum distribution and will thus lead to a broader Compton profile: the broadening should become more marked with increasing delocalization of the electron and may apparently be very considerable. A complete calculation has confirmed these conclusions in the case of the hydrogen molecule ion: a preliminary treatment of the neutral molecule is given.