Core repulsion effects in alkali trimers

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F09%3A00206592" target="_blank" >RIV/00216208:11320/09:00206592 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Core repulsion effects in alkali trimers

Original language description

The present article is related to a talk presented during the Symposium on Coherent Control and Ultracold Chemistry held during the Sixth Congress of the International Society for Theoretical Chemical Physics (ISTCP-VI, July 2008). The talk was entitled'Electronic structure properties of alkali dimers and trimers. Prospects for alignment of ultracold molecules.' Here we report on the electrostatic repulsion forces of the ionic cores at short separation, involved when the potential energy surfaces of alkali trimers are calculated with a quantum chemistry approach based on effective large-core potentials for ionic core description. We demonstrate that such forces in the triatomic molecule can be obtained as the sum of three pairwise terms. We illustrateour results on the lowest electronic states of Cs3, which are computed for the first time within a full configuration interaction based on a large Gaussian basis set.

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

BG - Nuclear, atomic and molecular physics, accelerators

OECD FORD branch

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Project

<a href="/en/project/GEQUA%2F07%2FE007" target="_blank" >GEQUA/07/E007: Quantum-degenerate dipolar gases of bialkali molecules</a><br>

Continuities

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

Publication year

2009

Confidentiality

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

Name of the periodical

International Journal of Quantum Chemistry

ISSN

0020-7608

e-ISSN

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Volume of the periodical

2009

Issue of the periodical within the volume

109

Country of publishing house

US - UNITED STATES

Number of pages

12

Pages from-to

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UT code for WoS article

000270884200020

EID of the result in the Scopus database

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