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

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Standard

Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations. / Sauer, Stephan P. A.; Paidarová, Ivana; Čársky, Petr; Čurík, Roman.

I: The European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics, Bind 70, Nr. 5, 105, 2016.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Sauer, SPA, Paidarová, I, Čársky, P & Čurík, R 2016, 'Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations', The European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics, bind 70, nr. 5, 105. https://doi.org/10.1140/epjd/e2016-70084-x

APA

Sauer, S. P. A., Paidarová, I., Čársky, P., & Čurík, R. (2016). Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations. The European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics, 70(5), [105]. https://doi.org/10.1140/epjd/e2016-70084-x

Vancouver

Sauer SPA, Paidarová I, Čársky P, Čurík R. Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations. The European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics. 2016;70(5). 105. https://doi.org/10.1140/epjd/e2016-70084-x

Author

Sauer, Stephan P. A. ; Paidarová, Ivana ; Čársky, Petr ; Čurík, Roman. / Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations. I: The European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics. 2016 ; Bind 70, Nr. 5.

Bibtex

@article{fceb6b5b7b9e46b9a5e727987754cf6b,
title = "Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations",
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{\textquoteright}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.",
keywords = "Faculty of Science, electron scattering, polarizability, Adamantane, Density functional theory, Computational Chemistry, Quantum Chemistry",
author = "Sauer, {Stephan P. A.} and Ivana Paidarov{\'a} and Petr {\v C}{\'a}rsky and Roman {\v C}ur{\'i}k",
year = "2016",
doi = "10.1140/epjd/e2016-70084-x",
language = "English",
volume = "70",
journal = "European Physical Journal D",
issn = "1434-6060",
publisher = "Springer",
number = "5",

}

RIS

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