Molecular orbital calculation of the electronic structure of poly(N‐vinylcarbazole)

Energy levels and molecular orbital wave functions of π‐electrons in a carbazole ring are calculated by the ω‐method. The result agrees well with observed optical absorption spectra of carbazole and poly(N‐vinylcarbazole) (PVCA). Molecular orbital wave functions are obtained for a PVCA chain in a 3/1 helix. The overlap integral between adjacent carbazole rings is evaluated for each molecular orbital of the ring. The result affords evidence for hole conduction in PVCA and explains the photoconductivity spectrum under high de field.