Ernst.2011uhs

Andreas W Hauser, Gerald Auböck, Wolfgang E Ernst. Jahn-Teller Effect and Spin-Orbit Coupling in Heavy Alkali Trimers. In Vibronic Interactions and the Jahn-Teller Effect, pp. 301-316, Springer Netherlands, Dordrecht, 2011.

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Abstract

{Triatomic alkali-metal clusters in their high-spin manifolds of electronically excited states provide the chance to investigate the spectroscopic consequences of the combination of Jahn-Teller effect and spin-orbit coupling with powerful methods of quantum chemistry such as open-shell coupled cluster approaches and multireference Rayleigh-Schroedinger perturbation theory. With respect to available experimental data the 24E' <-14 A'2 transitions are selected to document the quenching of the paradigmatic E x e Jahn-Teller distortion with increasing spin-orbit coupling. The simulated spectra for potassium, rubidium and cesium trimers are provided together with all relevant parameters such as harmonic frequencies, Jahn-Teller parameters and spin-orbit splittings obtained from the ab initio approach. Beside that, the molecular geometries and formation energies of these van der Waals molecules are also listed in this chapter.}

Keywords

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

BibTex Reference

@InCollection{Ernst.2011uhs,
   Author = {Hauser, Andreas W and Auböck, Gerald and Ernst, Wolfgang E},
   Title = {{Jahn-Teller Effect and Spin-Orbit Coupling in Heavy Alkali Trimers}},
   BookTitle = {Vibronic Interactions and the Jahn-Teller Effect},
   Pages = {301--316},
   Publisher = {Springer Netherlands},
   Address = {Dordrecht},
   Year = {2011}
}

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