Relativistic Jahn-Teller Effects in the Quartet States of K_3 and RB_{3}: a Vibrational Analysis of the 2^4E^'←1^4A_2^' Electronic Transitions Based on AB Initio Calculations

Details Relativistic Jahn-Teller Effects in the Quartet States of K_3 and RB_{3}: a Vibrational Analysis of the 2^4E^'←1^4A_2^' Electronic Transitions Based on AB Initio Calculations Relativistic Jahn-Teller Effects in the Quartet States of K_3 and RB_{3}: a Vibrational Analysis of the 2^4E^'←1^4A_2^' Electronic Transitions Based on AB Initio Calculations

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..confewj08h&link_type=abstract

"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec

Physics

Mini-Symposium: Conical Intersections

Scientific paper

We apply the Multireference Rayleigh Schrödinger Perturbation Theory of second order to obtain the adiabatic potential energy surface of the 1^4A_2^' electronic groundstate and the 2^4E^' excited state of K_3 and Rb_3. Both trimers show a typical E×e Jahn-Teller distortion in their 2^4E^' state, which is analyzed in terms of the relativistic Jahn-Teller effect theory. Linear, quadratic as well as spin-orbit coupling terms are extracted from the ab initio results and used to obtain theoretical spectra for a direct comparison to laser-induced fluorescence and magnetic circular dichroism spectra of alkali-doped helium nanodroplets [Auböck et al. J. Chem Phys. 129 114501 (2008)].

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