Publication
The Journal of Chemical Physics
Paper

Electronic properties of alkali trimers

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Abstract

The electronic properties of the alkali trimers Li3, Na 3, 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 K 3 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. © 1983 American Institute of Physics.

Date

01 Jan 1983

Publication

The Journal of Chemical Physics

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