Kumar, Manoranjan and Ramasesha, S (2010) Low-lying states of transverse substituted trans-polyacetylene and trans-polyacetylene: A comparative DMRG study. In: Physical Review B: Condensed Matter and Materials Physics, 81 (3).
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The density-matrix renormalization group (DMRG) method is used for a comparative study of low-lying excitations in trans-polyacetylene (t-PA) and transversely substituted t-PA (TS-t-PA). We have employed the Pariser-Parr-Pople model Hamiltonian which incorporates long-range electronic correlations to model these systems. We find some fundamental differences in the excited states of the t-PA and TS-t-PA. We find that the lowest two-photon allowed excited state in TS-t-PA is not made up of two triplet excitons and the gap to this state is nonzero even for undimerized chains in the thermodynamic limit. Contrary to earlier results for the Hubbard model, we find that the lowest two-photon state is always below the first optically allowed state in all the systems studied here making TS-t-PA systems only weakly fluorescent materials. Nonresonant tumbling averaged linear and third harmonic generation optic coefficients of TS-t-PA systems are also much smaller than that of t-PA.
|Item Type:||Journal Article|
|Additional Information:||Copyright of this article belongs to The American Physical Society.|
|Department/Centre:||Division of Chemical Sciences > Solid State & Structural Chemistry Unit|
|Date Deposited:||09 Mar 2010 10:52|
|Last Modified:||19 Sep 2010 05:55|
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