Abstract
The electronic states in conjugated organic materials are usually characterized either by quantum-chemical approaches relying on a molecular picture, or by solid-state band structure models requiring infinite periodicity of the chains. In this contribution we present calculations showing that a band structure like character is inherent also in molecular systems and discuss the gradual evolution of a full band structure upon increasing the number of repeat units in oligomer molecules. The main feature of a band structure approach is the description of the electronic eigenstates in momentum space. We have therefore developed a method to describe momentum dependent excitation processes in conjugated organic materials based on a post-Hartree-Fock approach including electron-electron correlation effects. The results of the simulations performed for oligo(phenylene)s of different chain lengths agree very well with experimental electron energy loss spectroscopy (EELS) data.
Original language | English (US) |
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Pages (from-to) | 1668-1675 |
Number of pages | 8 |
Journal | JOURNAL OF CHEMICAL PHYSICS |
Volume | 111 |
Issue number | 4 |
DOIs | |
State | Published - Jul 22 1999 |
Externally published | Yes |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry