Calculations of diatomic potential energy curves calculated by using two different kinds of effective core potentials are presented. The curves studied are the ground states of NaH+ and KH+ and the lowest 3II and 1II states of NaH and KH. The two methods yield qualitatively similar but quantitatively different results. The best values calculated for the potential well depths and positions for NaH+ and KH+ are 0.06 and 0.02 eV and 5.1a0 and 6.5a0, respectively. Both methods predict that the potential curves of the II states of the neutrals are qualitatively similar to the potential curves of the ground states of the ions.
|Original language||English (US)|
|Number of pages||7|
|Journal||Journal of Physical Chemistry|
|State||Published - Dec 1 1979|