Issue 42, 2011

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

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

Article information

Article type
Paper
Submitted
13 Apr 2011
Accepted
21 Jul 2011
First published
25 Aug 2011

Phys. Chem. Chem. Phys., 2011,13, 18762-18768

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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