Ernst.20101td

Andreas W. Hauser, Gerald Auböck, Carlo Callegari, Wolfgang E. Ernst. Relativistic Jahn–Teller effects in the quartet states of K3 and Rb3: A vibronic analysis of the 2 E4’←1 A42’ electronic transitions based on ab initio calculations. The Journal of Chemical Physics, 132(16), 2010.

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Abstract

{We apply second-order multireference Rayleigh-Schrödinger perturbation theory to obtain the adiabatic potential energy surface of the 1 A42’ lowest quartet state and the 2 E4’ excited state of K3 and Rb3. Both trimers show a typical E⊗e Jahn–Teller distortion in their 2 E4’ 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 et al., J. Chem. Phys. 129, 114501 (2008).}

Keywords

[ Ab initio ] [ Jahn-teller ] [ Relativistic ] [ Spectroscopy ]

BibTex Reference

@article{Ernst.20101td,
   Author = {Hauser, Andreas W. and Auböck, Gerald and Callegari, Carlo and Ernst, Wolfgang E.},
   Title = {{Relativistic Jahn–Teller effects in the quartet states of K3 and Rb3: A vibronic analysis of the 2 E4’←1 A42’ electronic transitions based on ab initio calculations}},
   Journal = {The Journal of Chemical Physics},
   Volume = {132},
   Number = {16},
   Year = {2010}
}

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