Symmetrized density matrix renormalization group studies of the properties of low-lying states of the poly-para- phenylene system

Anusooya, Y and Pati, Swapan K and Ramasesha, S (1997) Symmetrized density matrix renormalization group studies of the properties of low-lying states of the poly-para- phenylene system. In: Journal of Chemical Physics, 106 (24). pp. 10230-10237.

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Abstract

We report the symmetrized density matrix renormalization group (DMRG) study of neutral and doped oligomers of poly- para-phenylene (PPP) system within an extended Hubbard model. Model parameters are determined by comparing the existing results for an interacting small system. We compute a number of properties in the ground state as well as in the one-photon, two-photon and triplet states to completely characterize these states. Bond-order studies show that the lowest two-photon state corresponds to a localized excitation while one-photon and triplet excitations are extended in nature. The bipolaronic state shows clear evidence for charge separation and disproportionation into two polarons. We find that the extended nature of one-photon and triplet states of the neutral system are very similar to those of the bipolaronic ground states.

Item Type:	Journal Article
Publication:	Journal of Chemical Physics
Publisher:	American Institute of Physics
Additional Information:	Copyright of this article belongs to American Institute of Physics.
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	29 May 2007
Last Modified:	19 Sep 2010 04:35
URI:	http://eprints.iisc.ac.in/id/eprint/10080

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