<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> calculations of the electronic structure of small Na<i>n</i>, Na+<i>n</i>, K<i>n</i>, and K+<i>n</i> clusters (<i>n</i>≤6) including core–valence interaction

Abstract

The electronic structure of small Nan, Na+n, Kn, and K+n alkali clusters (n≤6) is investigated using nonempirical core pseudopotentials, configuration interaction within a 3s/1p/1d Gaussian basis set per atom and including the core–valence interaction through a perturbative treatment. Equilibrium geometries, stabilities, ionization potentials, and fragmentation channels are derived and the role of electronic correlation in small alkali clusters is examined.