LCAO-MO-SCF studies of HF₂- and the related unstable systems HF₂° and HeF₂

Abstract

LCAO-MO-SCF calculations were performed on the isoelectronic linear species HF2- and HeF2, and also on the open-shell HF2 radical. Seventy-two Gaussian s- and p-type atomic orbitals were contracted to 33 basis functions for each calculation. Experimental bond lengths, hydrogen-bond energy, and vibrational potential function for HF 2- were matched closely by the present calculations. The calculations predict a weak (about 3 kcal/mole) hydrogen bond for HF2 radical, and a long (4.0 a.u.) hydrogen-bond distance between the HF molecule and the F atom. HeF2 is predicted to be an unstable repulsive state, in agreement with other, earlier calculations.