HeNe+: resolution of an apparent disagreement between experiment and theory

The potential energy curves for the valence states of the HeNe+ ion have be en reinvestigated with the goal of resolving an apparent disagreement betwe en experimental and theoretical values of the ground electronic state bond length and bond energy. It is found that the calculated rotational constant s and vibrational spacings can be brought into accord with the experimental data by very slight adjustment of the long-range attractive parts of the c alculated curves. Our recommended values for constants that represent the X state potential are: D-e= 5200 +/- 200 cm(-1), r(e) = 1.43 +/- 0.01 Angstr om and omega(e) = 911 +/- 10 cm(-1). (C) 1999 Elsevier Science B.V. All rig hts reserved.