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Issue 42, 2011
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Homo- and heteronuclear alkali metal trimers formed on helium nanodroplets. Part I. Vibronic spectra simulations based on ab initio calculations

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Abstract

We compare the 34A1 and 44B2 states of homonuclear and heteronuclear alkali trimers formed of potassium and rubidium. The Multireference Rayleigh Schrödinger Perturbation Theory of second order is applied to obtain the corresponding adiabatic potential energy surfaces. In the case of homonuclear trimers these pairs of states correspond to the two branches of the E⊗e Jahn–Teller distorted 24E′ state. For heteronuclear trimers, the vibrational modes Qx and Qy are no longer degenerate, but the two electronic states still show a conical intersection at obtuse (KRb2) or acute (K2Rb) isosceles geometries. Spectroscopic consequences of this situation are discussed, vibronic spectra are predicted and compared to laser-induced fluorescence spectra obtained in helium droplet isolation spectroscopy experiments of our group.

Graphical abstract: Homo- and heteronuclear alkali metal trimers formed on helium nanodroplets. Part I. Vibronic spectra simulations based on ab initio calculations

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Publication details

The article was received on 13 Apr 2011, accepted on 21 Jul 2011 and first published on 25 Aug 2011


Article type: Paper
DOI: 10.1039/C1CP21163C
Citation: Phys. Chem. Chem. Phys., 2011,13, 18762-18768
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    Homo- and heteronuclear alkali metal trimers formed on helium nanodroplets. Part I. Vibronic spectra simulations based on ab initio calculations

    A. W. Hauser and W. E. Ernst, Phys. Chem. Chem. Phys., 2011, 13, 18762
    DOI: 10.1039/C1CP21163C

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