Relativistic Jahn-Teller effects in the quartet states of K3 and Rb3: A vibronic analysis of the 2 4E ′ 1 4A 2′ electronic transitions based on ab initio calculations

Andreas W. Hauser, Gerald Auböck, Carlo Callegari, Wolfgang E. Ernst

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Abstract

We apply second-order multireference Rayleigh-Schrödinger perturbation theory to obtain the adiabatic potential energy surface of the 1 4A 2′ lowest quartet state and the 2 4E ′ excited state of K3 and Rb3. Both trimers show a typical Ee Jahn-Teller distortion in their 24E ′ state, which is analyzed in terms of relativistic Jahn-Teller effect theory. Linear, quadratic, and spin-orbit coupling terms are extracted from the ab initio results and used to generate simulated spectra for a direct comparison with laser-induced fluorescence and magnetic circular dichroism spectra of alkali-doped helium nanodroplets [Auböck, J. Chem. Phys. 129, 114501 (2008)].

Original languageEnglish
Article number164310
JournalThe Journal of Chemical Physics
Volume132
Issue number16
DOIs
Publication statusPublished - 28 Apr 2010

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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