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

Stephan P. A. Sauer; Ivana Paidarová; Petr Čársky; Roman Čurík

doi:10.1140/epjd/e2016-70084-x

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

Stephan P. A. Sauer, Ivana Paidarová, Petr Čársky, Roman Čurík

Department of Chemistry

5 Citations (Scopus)

Abstract

Abstract: In this paper we present calculations of the static polarizability and its derivativesfor the adamantane molecule carried out at the density functional theory level using theB3LYP exchange-correlation functional and Sadlej’s polarized valence triple zeta basisset. It is shown that the polarizability tensor is necessary to correct long-rangebehavior of DFT functionals used in electron-molecule scattering calculations. The impactof such a long-range correction is demonstrated on elastic and vibrationally inelasticelectron collisions with adamantane, a molecule representing a large polyatomic target forelectron scattering calculations. Graphical abstract: [Figure not available: see fulltext.]

Original language	English
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	https://doi.org/10.1140/epjd/e2016-70084-x
Publication status	Published - 1 May 2016

Keywords

Faculty of Science
electron scattering
polarizability
Adamantane
Density functional theory
Computational Chemistry
Quantum Chemistry

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10.1140/epjd/e2016-70084-x

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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 et al.
In: The European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics, Vol. 70, No. 5, 105, 01.05.2016.

Research output: Contribution to journal › Journal article › Research › peer-review

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title = "Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations",

abstract = "Abstract: In this paper we present calculations of the static polarizability and its derivativesfor the adamantane molecule carried out at the density functional theory level using theB3LYP exchange-correlation functional and Sadlej{\textquoteright}s polarized valence triple zeta basisset. It is shown that the polarizability tensor is necessary to correct long-rangebehavior of DFT functionals used in electron-molecule scattering calculations. The impactof such a long-range correction is demonstrated on elastic and vibrationally inelasticelectron collisions with adamantane, a molecule representing a large polyatomic target forelectron scattering calculations. Graphical abstract: [Figure not available: see fulltext.]",

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author = "Sauer, {Stephan P. A.} and Ivana Paidarov{\'a} and Petr {\v C}{\'a}rsky and Roman {\v C}ur{\'i}k",

year = "2016",

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doi = "10.1140/epjd/e2016-70084-x",

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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 - 2016/5/1

Y1 - 2016/5/1

N2 - Abstract: In this paper we present calculations of the static polarizability and its derivativesfor the adamantane molecule carried out at the density functional theory level using theB3LYP exchange-correlation functional and Sadlej’s polarized valence triple zeta basisset. It is shown that the polarizability tensor is necessary to correct long-rangebehavior of DFT functionals used in electron-molecule scattering calculations. The impactof such a long-range correction is demonstrated on elastic and vibrationally inelasticelectron collisions with adamantane, a molecule representing a large polyatomic target forelectron scattering calculations. Graphical abstract: [Figure not available: see fulltext.]

AB - Abstract: In this paper we present calculations of the static polarizability and its derivativesfor the adamantane molecule carried out at the density functional theory level using theB3LYP exchange-correlation functional and Sadlej’s polarized valence triple zeta basisset. It is shown that the polarizability tensor is necessary to correct long-rangebehavior of DFT functionals used in electron-molecule scattering calculations. The impactof such a long-range correction is demonstrated on elastic and vibrationally inelasticelectron collisions with adamantane, a molecule representing a large polyatomic target forelectron scattering calculations. Graphical abstract: [Figure not available: see fulltext.]

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

SN - 1434-6060

VL - 70

JO - The European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics

JF - The European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics

IS - 5

M1 - 105

ER -

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

Abstract

Keywords

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