Ab initio search for global minimum structures of neutral and anionic B 4H 5 clusters. Optical isomerism in B 4H 5 and [formula omitted

Abstract

Potential energy surfaces of neutral and anionic B 4H 5 clusters were sampled using the Coalescence Kick method. We found that the neutral B 4H 5 cluster has two optical isomers as either a global minimum structure, or as almost degenerate isomers with the global minimum structure. For the B 4 H 5 - anion only the third lowest isomer forms a pair of optical isomers. The chemical bonding patterns revealed by the Adaptive Natural Density Partitioning (AdNDP) analysis can easily explain the geometric structure of even very exotic isomers and global minima. Theoretical vertical electron detachment energies (VDEs) were calculated for comparison with future experimental work.