Core repulsion effects in alkali trimers

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Core repulsion effects in alkali trimers

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Core repulsion effects in alkali trimers

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BG - Jaderná, atomová a molekulová fyzika, urychlovače

OECD FORD obor

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Projekt

<a href="/cs/project/GEQUA%2F07%2FE007" target="_blank" >GEQUA/07/E007: Kvantově degenerované dipolární plyny bialkalických molekul</a><br>

Návaznosti

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

Rok uplatnění

2009

Kód důvěrnosti údajů

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

Název periodika

International Journal of Quantum Chemistry

ISSN

0020-7608

e-ISSN

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Svazek periodika

2009

Číslo periodika v rámci svazku

109

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

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Kód UT WoS článku

000270884200020

EID výsledku v databázi Scopus

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