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Static and dynamic polarizabilities of oligothiophenes

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Abstract

A comparative study of static and dynamical polarizabilities of small oligothiophenes until the hexamer is performed employing gradient-corrected and hybrid functionals within auxiliary density functional theory. Because the dynamical polarizabilities are calculated at the experimental wavelength of 589 nm, a direct comparison between experiment and theory is possible. For the smaller oligothiophenes until the tetramer, very good agreement between theory and experiment was found. The calculated dynamical polarizabilities of the pentamer and hexamer oligothiophenes are affected by a too low-lying excited state due to the employed gradient-corrected functional. It is shown that this artificial pole affects mainly the longitudinal component of the polarizability tensor. Our analysis suggests that success and failure of gradient-corrected functionals in the calculation of dynamical polarizabilities depend critical on the corresponding Kohn–Sham eigenvalue spectrum.

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Acknowledgments

This work was financially supported by the CONACyT Projects CB-179409 and CB-252658 and the bilateral México-India Project 163616. J.N.P.M, F.A.D and R.I.D.V gratefully acknowledge CONACyT support by the fellowship 407769, 421457 and 347383 respectively.

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Authors and Affiliations

  1. Programa de Doctorado de Nanociencias y Nanotecnología, CINVESTAV, Av. Instituto Politécnico Nacional, 2508, Mexico, Mexico

    Jesús N. Pedroza-Montero & Francisco A. Delesma

  2. Departamento de Química, CINVESTAV, Av. Instituto Politécnico Nacional, 2508, Mexico, Mexico

    Rogelio I. Delgado-Venegas, Patrizia Calaminici & Andreas M. Köster

Authors
  1. Jesús N. Pedroza-Montero
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  2. Francisco A. Delesma
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  3. Rogelio I. Delgado-Venegas
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  4. Patrizia Calaminici
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  5. Andreas M. Köster
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Correspondence to Patrizia Calaminici.

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Published as part of the special collection of articles “Festschrift in honour of A. Vela”.

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Pedroza-Montero, J.N., Delesma, F.A., Delgado-Venegas, R.I. et al. Static and dynamic polarizabilities of oligothiophenes. Theor Chem Acc 135, 230 (2016). https://doi.org/10.1007/s00214-016-1984-8

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  • DOI: https://doi.org/10.1007/s00214-016-1984-8

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