Theoretical Potential Energy Curves for OH, HF+, HF, HF−, NeH+, and NeH

Abstract

Ab initio calculations have been carried out on the ground states of OH, HF⁺, HF, HF⁻, NeH⁺, and NeH. Extended basis sets were used and electron correlation was included by way of first‐order wavefunctions. Dissociation energies and other spectroscopic constants are in good agreement with available experimental data except for the bond distance of HF⁺. Electron detachment in collisions between H and F⁻ is discussed on the basis of the calculated potential curves. Potential curves were also obtained ab initio for the three lowest excited states of NeH. These curves are qualitatively similar to those reported earlier by Slocomb, Miller, and Schaefer for HeH. The C ³Σ⁺ state of NeH is predicted to have a potential maximum of 0.87 eV at internuclear separation $\text{∼ 4\hspace{0.17em}}\mathrm{bohr}$ .