About cookies on this site Our websites require some cookies to function properly (required). In addition, other cookies may be used with your consent to analyze site usage, improve the user experience and for advertising. For more information, please review your options. By visiting our website, you agree to our processing of information as described in IBM’sprivacy statement. To provide a smooth navigation, your cookie preferences will be shared across the IBM web domains listed here.
Publication
Theoretica Chimica Acta
Paper
Ab initio Calculations for the electronic structure of carbazole and trinitrofluorenone
Abstract
The results of the SCF-LCAO-MO calculations for the electronic structure of carbazole and trinitrofluorenone are reported. Comparison is made with previous computations and with experimental data. A qualitative calculation tends to explain satisfactorily the first electro-absorption peak in amorphous films of polyvinylcarbazole and trinitrofluorenone on the basis of a complete charge transfer model. The singlet-triplet splitting predicted for carbazole also compares favorably with the experimental results. © 1974 Springer-Verlag.