Potential energy landscape of the cluster

Local minima and first-order saddle points on the potential energy surface of the ( H 2 O ) 6 - cluster as described by a recently introduced one-electron model Hamiltonian are located using a combination of the basin-hopping Monte Carlo, doubly-nudged elastic band, and eigenvector-following methods. The minimum energy pathways connecting the transition states and minima are identified and used to construct disconnectivity diagrams. The implications of the calculated rearrangement pathways for experimental studies of ( H 2 O ) 6 - are discussed.