The fuzzy D6h-symmetries of azines molecules and their molecular orbitals

Abstract

Based on our previous study on the elementary characterization of fuzzy symmetry, we inquire into the fuzzy symmetries of some simple linear and plane molecules. These systems belong to point groups that include the identity and twofold symmetry elements, but not include higher multi-fold symmetry ones, and their molecular orbitals (MOs) only belong to one-dimension irreducible representations. In this paper, we take the azines as a typical model to examine the fuzzy symmetry in relation to the D6h point group. As this group includes multi-fold symmetry elements such as a sixfold rotation axis, some of the MOs may belong to two-dimensional irreducible representations. We inquire into the fuzzy symmetry of these molecules and their MOs in terms of membership functions, representation components and correlation diagrams. In addition to these neutral closed shell molecules, pyridine hydride radical, anion, and cation are also analyzed.