Towards efficient ab initio calculations of electron scattering by polyatomic molecules: III. Modelling correlation-polarization interactions

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F10%3A00437212" target="_blank" >RIV/61388955:_____/10:00437212 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1088/0953-4075/43/17/175205" target="_blank" >http://dx.doi.org/10.1088/0953-4075/43/17/175205</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/0953-4075/43/17/175205" target="_blank" >10.1088/0953-4075/43/17/175205</a>

Result language

angličtina

Original language name

Towards efficient ab initio calculations of electron scattering by polyatomic molecules: III. Modelling correlation-polarization interactions

Original language description

We explore an implementation of correlation-polarization interactions for electron scattering by polyatomic molecules. The short-range correlation is approximated by local and nonlocal density functional theory (DFT) models commonly used in quantum chemistry and solid-state physics. The long-range polarization is represented by general full tensor components. Furthermore, we propose a robust and stable technique to calculate momentum-space matrix elements of such a composite potential. The quality of several selected DFT potentials is tested by elastic scattering calculations for a class of small hydrocarbon molecules represented by propane and cyclopropane.

Czech name

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Czech description

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Type

J_x - 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

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2010

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physics B-Atomic Molecular and Optical Physics

ISSN

0953-4075

e-ISSN

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Volume of the periodical

43

Issue of the periodical within the volume

17

Country of publishing house

GB - UNITED KINGDOM

Number of pages

8

Pages from-to

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UT code for WoS article

000281530200007

EID of the result in the Scopus database

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