Stability and structural dynamics of clusters

Prompted by a recent Letter (Brito et al., 2013) [9], stability and dynamics of the cyclic and linear Be 3 2 - clusters are studied. CASSCF is used over coupled cluster and other single reference methods on the basis of T1 diagnostic. Ab initio molecular dynamics (ADMP) study reveals the fate of cyclic and linear Be 3 2 - clusters up to 3.25 ps. Total energy and conceptual density functional theory based reactivity descriptors, hardness and electrophilicity vary with time during simulation. Energy, hardness and electrophilicity trajectories help to understand the structural dynamics of Be 3 2 - clusters.