A Jahn-Teller analysis of K-3 and Rb-3 in the electronic states 1(2)E ' and 1(2)E ''

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F10%3A10070460" target="_blank" >RIV/00216208:11320/10:10070460 - 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

A Jahn-Teller analysis of K-3 and Rb-3 in the electronic states 1(2)E ' and 1(2)E ''

Popis výsledku v původním jazyce

The potential energy surfaces (PES) of the Jahn-Teller distorted doublet 12E0 (1B2/1A1) ground state and 12E00 (2B1/1A2) excited state of alkali metal trimers (K3,Rb3) are studied with three high-level computational chemistry methods whose results are compared: single-reference coupled cluster, equation-ofmotion coupled cluster and multi-reference second-order Rayleigh-Schrödinger perturbation theory. The doubly degenerate E electronic state interacts with the twofold degenerate vibrational e mode. We use the E e Jahn-Teller effect theory to analyze in detail one- and two-dimensional cuts of the PES as a function of the symmetry-adapted internal coordinates Qs, Qx and Qy and we extract the associated Jahn-Teller parameters. Spin-orbit coupling is accounted for by means of the Effective-Core-Potential-LS technique and spin-orbit splitting constants are extracted. We also provide the geometries, the binding energies and tentative vibronic spectra for the 12E00 12E0 transitions.

Název v anglickém jazyce

A Jahn-Teller analysis of K-3 and Rb-3 in the electronic states 1(2)E ' and 1(2)E ''

Popis výsledku anglicky

The potential energy surfaces (PES) of the Jahn-Teller distorted doublet 12E0 (1B2/1A1) ground state and 12E00 (2B1/1A2) excited state of alkali metal trimers (K3,Rb3) are studied with three high-level computational chemistry methods whose results are compared: single-reference coupled cluster, equation-ofmotion coupled cluster and multi-reference second-order Rayleigh-Schrödinger perturbation theory. The doubly degenerate E electronic state interacts with the twofold degenerate vibrational e mode. We use the E e Jahn-Teller effect theory to analyze in detail one- and two-dimensional cuts of the PES as a function of the symmetry-adapted internal coordinates Qs, Qx and Qy and we extract the associated Jahn-Teller parameters. Spin-orbit coupling is accounted for by means of the Effective-Core-Potential-LS technique and spin-orbit splitting constants are extracted. We also provide the geometries, the binding energies and tentative vibronic spectra for the 12E00 12E0 transitions.

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

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

2010

Kód důvěrnosti údajů

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

Název periodika

Chemical Physics

ISSN

0301-0104

e-ISSN

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Svazek periodika

375

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

12

Strana od-do

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Kód UT WoS článku

000281706200010

EID výsledku v databázi Scopus

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