A posteriori symmetry analysis of polymer electronic band structures

✍ Scribed by I. B. Božović; J. Delhalle; M. Damnjanović

• Book ID: 104580425
• Publisher: John Wiley and Sons
• Year: 1981
• Tongue: English
• Weight: 921 KB
• Volume: 20
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560200602

✦ Synopsis

Abstract

In an attempt to illustrate how to apply abstract line group theoretical results to electronic structure polymer calculations, an a posteriori symmetry analysis is carried out on the extended Hückel energy band structures of two model chains of H~2~ molecules, whose symmetries are respectively characterized by the 𝕃;3~1~2 and 𝕃;6~3~/mcm line groups. The symmetry quantum numbers have been assigned to the bands, and the compatibility relations and selection rules for direct optical absorption are derived.