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Charge-Transfer Integrals for Perylenetetracarboxylic Dianhydride (PTCDA)-Critical Overview of Available Computational Methods

Petelenz P., Mazur G.

Polish Journal of Chemistry

2002

Vol. 76 / nr 2-3

177-186

An attempt is made to estimate the nearest-neighbour charge-transfer integrals for the crystal of perylenetetracarboxylic dianhydride (PTCDA). Several alternative methodologies are applied; the case of PTCDA is used to discuss their advantages and shortcomings.

Low frequency vibrations in electroabsorption spectroscopy

Slawik M., Petelenz P.

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1584-1592

A simple to-state, two-mode model is proposed to probe the role of low-frequency vibrations in electroabsorption (EA) spectroscopy. The results demonstrate that explicit inclusion of such vibration in the model is necessary to reproduce the EA signals of Frenkel states, but essentially irrelevant for CT states.