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

Kemisk Institut

5 Citationer (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.]

Originalsprog	Engelsk
Artikelnummer	105
Tidsskrift	The European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics
Vol/bind	70
Udgave nummer	5
Antal sider	6
ISSN	1434-6060
DOI	https://doi.org/10.1140/epjd/e2016-70084-x
Status	Udgivet - 1 maj 2016

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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.

I: The European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics, Bind 70, Nr. 5, 105, 01.05.2016.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › 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.]",

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",

month = may,

day = "1",

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

language = "English",

volume = "70",

journal = "European Physical Journal D",

issn = "1434-6060",

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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 - 2016/5/1

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 - European Physical Journal D

JF - European Physical Journal D

IS - 5

M1 - 105

ER -

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

Abstract

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