Ab initio search for global minimum structures of neutral and anionic B 4H 4 clusters

Abstract

Potential energy surfaces of neutral and anionic B 4H 4 clusters were sampled using a Coalescence Kick method. A diverse set of global minimum structures and low-lying isomers was found for the studied clusters. Theoretical vertical electron detachment energies were calculated for the two lowest isomers of B 4 H 4 - , which could help to assign them in the future experimentally observed photoelectron spectra of the anion. Chemical bonding analysis for the global minimum structures and low-lying isomers of B 4H 4 and B 4 H 4 - was performed using the Adaptive Natural Density Partitioning method.