Electronic properties of alkali trimers

Abstract

The electronic properties of the alkali trimers Li3, Na3, and K3 are studied using the pseudopotential and the local-spin-density approximations. More than 100 configurations were calculated for each trimer in order to obtain a complete picture of the adiabatic Born–Oppenheimer surfaces. The equilibrium geometry of the trimers are Jahn–Teller distortions of an equilateral triangle. Although the three surfaces are quite similar, Li3 is more affected than Na3 or K3 by the dynamical character of the Jahn–Teller distortion. The calculated ionization potentials agree very well with the experimental values and the qualitative features of the Born–Oppenheimer surface are confirmed by recent ESR experiments.