Physics – Condensed Matter – Materials Science
Scientific paper
2007-04-27
Phys. Rev. B 75, 155208 (2007)
Physics
Condensed Matter
Materials Science
45 pages, 9 figures
Scientific paper
10.1103/PhysRevB.75.155208
In this paper we present large-scale correlated calculations of linear optical absorption spectrum of oligo-acenes containing up to seven benzene rings. For the calculations we used the Pariser-Parr-Pople (P-P-P) Hamiltonian, along with the configuration interaction (CI) technique at various levels such as the full CI (FCI), the quadruple CI (QCI) and multi-reference singles-doubles CI (MRSDCI). The role of Coulomb parameters used in the P-P-P Hamiltonian was examined by considering standard Ohno parameters, as well as a screened set of parameters. A detailed analysis of the many-body character of the important excited states contributing to the linear absorption has also been performed. The results of our calculations have been compared extensively with the theoretical work of other authors, as well as with the experiments.
Shukla Alok
Sony Priay
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