CALCULATIONS OF ATOMIC LEVEL STRUCTURE OF ALKALI ATOMS IN RARE-GAS SOLIDS

The pseudopotential method of Baylis has been used to calculate potential energies of alkali atoms in rare-gas crystals. The purpose of these calculations is to see if the optical spectra of matrix-isolated alkali atoms can be understood on the basis of the alkali-rare-gas interaction. We have investigated substitutional and interstitial sites as well as larger vacancies in which two or more rare-gas atoms are replaced by an alkali atom. Some of these sites show characteristics suggested by recent experimental results. © 1979 American Institute of Physics.