Hydrogen bonding in the hydrogen difluoride anion. A comparison of the predicted bonding role of fluorine 2p orbitals with that observed using X-ray emission spectroscopy

Abstract

A shoulder, which is absent in potassium fluoride, is observed on the low energy side of the main fluoride K_α emission peak from potassium hydrogen difluoride, and is equated with fluorine 2p character in the orbital engaged in hydrogen bonding; relative peak intensities and energies correlate well with the SCF–LCAO–MO calculations of Clementi and McLean.