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

Result code in 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>
Result on the web
—
DOI - Digital Object Identifier
—

Result language
angličtina
Original language name
A Jahn-Teller analysis of K-3 and Rb-3 in the electronic states 1(2)E ' and 1(2)E ''
Original language description
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.
Czech name
—
Czech description
—

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
—

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
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)