Ernst.2010

Andreas W. Hauser, Carlo Callegari, Pavel Soldán, Wolfgang E. Ernst. A Jahn–Teller analysis of K3 and Rb3 in the electronic states 12E’ and 12E″. Chemical Physics, 375(1):73-84, 2010.

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Abstract

{The potential energy surfaces (PES) of the Jahn–Teller distorted doublet 12E’ (1B2/1A1) ground state and 12E″ (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-of-motion 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 12E″←12E’ transitions.}

Keywords

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

BibTex Reference

@article{Ernst.2010,
   Author = {Hauser, Andreas W. and Callegari, Carlo and Soldán, Pavel and Ernst, Wolfgang E.},
   Title = {{A Jahn–Teller analysis of K3 and Rb3 in the electronic states 12E’ and 12E″}},
   Journal = {Chemical Physics},
   Volume = {375},
   Number = {1},
   Pages = {73--84},
   Year = {2010}
}

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