The problem of long-range configuration mixing between ionic and covalent states is considered for NaH and KH. Calculations which help elucidate the differences between previous results are reported, and all the calculations which have been made are compared. A number of important factors which should be considered in future work on this subject are emphasized. Our calculated potential curves for the A1Σ+ excited states of NaH and KH are in good agreement with the (experimental) Rydberg-Klein-Rees curves for these states for distances greater than the positions of the potential minima because we included an adjustable polarization potential in our ionic valence-bond configuration energy.
|Original language||English (US)|
|Number of pages||9|
|Journal||Journal of physical chemistry|
|State||Published - Dec 1 1978|