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Ab initio Calculations for the electronic structure of carbazole and trinitrofluorenone (1974)

Batra, I. P. ; Bagus, P. S. ; Clementi, E. ; [et al.]

Springer

Theoretical chemistry accounts 32 (1974), S. 279-293

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ISSN: 1432-2234

Keywords: Carbazole ; Trinitrofluorenone

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00526864

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