ABINITIO CI STUDY OF THE ELECTRONIC-STRUCTURE AND GEOMETRY OF NEUTRALAND CATIONIC HYDROGENATED LITHIUM CLUSTERS - PREDICTIONS AND INTERPRETATION OF MEASURED PROPERTIES

The ground state geometries of neutral and cationic Li(n)H (n = 1-7) a nd LinH2 (n = 2-6) clusters have been determined in the framework of t he SCF and CASSCF procedures. Differences and similarities between top ologies of neutral and charged structures have been found. Large-scale CI calculations for valence electrons have been carried out to determ ine stabilities and ionization potentials (IP). A comparison between p redicted and measured observables from the companion Letter allows for tentative structural assignments. Structural and electronic propertie s of small hydrogenated lithium systems have been compared with those obtained for homogeneous Li(n) clusters.