A Correlation Study of Large Potassium Neutral Clusters

Abstract

Accurate ab initio molecular-orbital calculations are performed for the neutral K, (8 5 n 5 13) clusters.The effects of electron correlation are studied using many-body perturbation theory. Detailed electronic structures of these clusters are studied. Stabilities from the points of view of binding and fragmentation energies are discussed and, wherever possible, results are compared with published data in the literature.Es werden genaue ab-initio-Molekularbahn-Berechnungen fur die neutralen K, (8 S n 5 13)-Cluster durchgefiihrt. Die Einfliisse der Elektronenkorrelation werden mit Vielteilchen-Storungstheorie untersucht. Die ausfiihrlichen Elektronenstrukturen dieser Cluster werden untersucht. Die Stabilitaten werden vom Standpunkt der Bindungs-und Zerkleinerungsenergien diskutiert undwo moglichdie Ergebnisse mit Werten aus der Literatur verglichen. I) P

Structure and dynamics of alkali-metal clusters and fission of highly charged clusters

“…Figure 1͑b͒ illustrates an equivalent analysis for potassium, showing again good agreement of our calculation ͑circles͒ with experiments 5 ͑crosses͒ and a comparison to previous calculations. 52 Figures 1͑c͒ and 1͑d͒ show the results for rubidium and cesium. To our knowledge, there are no other calculations or experiments of binding energies for these two materials.…”