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Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations

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Abstract

In this paper we present calculations of the static polarizability and its derivatives for the adamantane molecule carried out at the density functional theory level using the B3LYP exchange-correlation functional and Sadlej’s polarized valence triple zeta basis set. It is shown that the polarizability tensor is necessary to correct long-range behavior of DFT functionals used in electron-molecule scattering calculations. The impact of such a long-range correction is demonstrated on elastic and vibrationally inelastic electron collisions with adamantane, a molecule representing a large polyatomic target for electron scattering calculations.

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Authors and Affiliations

  1. Department of Chemistry, University of Copenhagen, Universitetparken 5, 2100, Copenhagen, Denmark

    Stephan P.A. Sauer

  2. J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223, Prague 8, Czech Republic

    Ivana Paidarová, Petr Čársky & Roman Čurík

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  1. Stephan P.A. Sauer
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  2. Ivana Paidarová
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  4. Roman Čurík
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Correspondence to Roman Čurík.

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Sauer, S., Paidarová, I., Čársky, P. et al. Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations. Eur. Phys. J. D 70, 105 (2016). https://doi.org/10.1140/epjd/e2016-70084-x

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