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: This email address is being protected from spambots. You need JavaScript enabled to view it.
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.
Contribution to the Topical Issue “Advances in Positron and Electron Scattering”, edited by Paulo Limao-Vieira, Gustavo Garcia, E. Krishnakumar, James Sullivan, Hajime Tanuma and Zoran Petrovic.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2016
