Eur. Phys. J. D (2016) 70: 105
https://doi.org/10.1140/epjd/e2016-70084-x

Regular Article

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

¹ Department of Chemistry, University of Copenhagen, Universitetparken 5, 2100 Copenhagen, Denmark
² J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague 8, Czech Republic

^a e-mail: roman.curik@jh-inst.cas.cz

Received: 8 February 2016
Received in final form: 7 March 2016
Published online: 12 May 2016

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.