Journal
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
Volume 53, Issue 10, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1361-6455/ab7c3e
Keywords
borazine; benzene; symmetry bases; algebraic methods
Categories
Ask authors/readers for more resources
The spectrum of a hexagonal ring is analysed using concepts of group theory and a tight-binding model with first, second and third neighbours. The two doublets in the spectrum are explained with the C-3 symmetry group together with time-reversal symmetry. Degeneracy lifts are induced by means of various mechanisms. Conjugation symmetry breaking is introduced via magnetic fields, while C-3 breaking is studied with the introduction of defects, similar to the inclusion of fluorine atoms. Concrete applications to benzene and borazine are shown as an illustration of our description. Wave functions are described in connection with partial or full aromaticity. Electronic density currents are found for all cases. A detailed study of a supersymmetry in a 6-ring is presented and its consequences on electronic spectra are discussed.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available