Electronic Structure and Electron Delocalization in Bare and Dressed Boron Pentamer Clusters.

ABSTRACT: The electronic structures of the lowest energy spin-states of the cationic, neutral and anionic bare boron pentamer clusters have been investigated by means of high level multiconfigurational type calculations, in view of the large static and dynamical electron correlation effects for these species. We found that B5+ resembles a singlet spin-state perfect pentagon, which bears no intra-annular chemical bonding interactions, as shown by our analysis of the electron delocalization carried out in terms of the normalized Giambiagi ring-current index, and the total and adjacent atom-pair delocalization indices. However, its lowest-energy triplet and quintet spin-state isomers have C_2v symmetry, with large intra-annular chemical bonding interactions. This geometrical fea

SUBMITTER: Mercero JM 

PROVIDER: S-EPMC9159651 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature