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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F16%3A00466963" target="_blank" >RIV/61388955:_____/16:00466963 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1140/epjd/e2016-70084-x" target="_blank" >http://dx.doi.org/10.1140/epjd/e2016-70084-x</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1140/epjd/e2016-70084-x" target="_blank" >10.1140/epjd/e2016-70084-x</a>

Result language
angličtina
Original language name
Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations
Original language description
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.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/LD14088" target="_blank" >LD14088: Theory and calculations of electron scattering for needs of nanolithography</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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