Term rules for simple metal clusters.

ABSTRACT: Hund's term rules are only valid for isolated atoms, but have no generalization for molecules or clusters of several atoms. We present a benchmark calculation of Al2 and Al3, for which we find the high and low-spin ground states (3)Πu and , respectively. We show that the relative stabilities of all the molecular terms of Al2 and Al3 can be described by simple rules pertaining to bonding structures and symmetries, which serve as guiding principles to determine ground state terms of arbitrary multi-atom clusters.

SUBMITTER: Yoshida D 

PROVIDER: S-EPMC4620565 | biostudies-other | 2015

REPOSITORIES: biostudies-other