Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations
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Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations. / Sauer, Stephan P. A.; Paidarová, Ivana; Čársky, Petr; Čurík, Roman.
In: The European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics, Vol. 70, No. 5, 105, 2016.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations
AU - Sauer, Stephan P. A.
AU - Paidarová, Ivana
AU - Čársky, Petr
AU - Čurík, Roman
PY - 2016
Y1 - 2016
N2 - 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.
AB - 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.
KW - Faculty of Science
KW - electron scattering
KW - polarizability
KW - Adamantane
KW - Density functional theory
KW - Computational Chemistry
KW - Quantum Chemistry
U2 - 10.1140/epjd/e2016-70084-x
DO - 10.1140/epjd/e2016-70084-x
M3 - Journal article
VL - 70
JO - European Physical Journal D
JF - European Physical Journal D
SN - 1434-6060
IS - 5
M1 - 105
ER -
ID: 160462428