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

0466963 - ÚFCH JH 2017 RIV DE eng J - Článek v odborném periodiku
Sauer, S. P. A. - Paidarová, Ivana - Čársky, Petr - Čurík, Roman
Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations.
European Physical Journal D. Roč. 70, č. 5 (2016), č. článku 105. ISSN 1434-6060. E-ISSN 1434-6079
Grant CEP: GA MŠMT LD14088
Grant ostatní: COST(XE) CM1301
Institucionální podpora: RVO:61388955
Klíčová slova: DENSITY-FUNCTIONAL-THEORY * COUPLED-CLUSTER CALCULATIONS * FREQUENCY-DEPENDENT POLARIZABILITIES
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 1.288, rok: 2016

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.
Trvalý link: http://hdl.handle.net/11104/0265136