Premium
Analysis of the π‐electronic structure of infinitely large networks. I. Some remarks on the characteristic polynomial and density of states of large polycyclic aromatic hydrocarbons
Author(s) -
Hosoya Haruo,
Aida Misako,
Kumagai Reiko,
Watanabe Kazu
Publication year - 1987
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540080412
Subject(s) - zigzag , polymer , linear polymer , series (stratigraphy) , polynomial , electronic structure , computational chemistry , materials science , chemical physics , chemistry , mathematics , organic chemistry , mathematical analysis , paleontology , geometry , biology
General expressions of the characteristic polynomials of various series of cyclic and linear polymers of polycyclic aromatic hydrocarbons are presented, i.e., polyacene, zigzag‐polyacene, 1,4‐dimethylbenzene polymer, polyperylene, etc. The densities of states of cyclic and linear polymers with the same repetitive units are shown. In some cases the allowed region of the energy levels of these polymers is found not to be the same. Several related problems are discussed.