Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations
Research output: Contribution to journal › Journal article › Research › peer-review
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.
Original language | English |
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Article number | 105 |
Journal | The European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics |
Volume | 70 |
Issue number | 5 |
Number of pages | 6 |
ISSN | 1434-6060 |
DOIs | |
Publication status | Published - 2016 |
- Faculty of Science - electron scattering, polarizability, Adamantane, Density functional theory, Computational Chemistry, Quantum Chemistry
Research areas
ID: 160462428