Ernst.2011

Andreas W. Hauser, Wolfgang E. Ernst. Homo- and heteronuclear alkali metal trimers formed on helium nanodroplets. Part I. Vibronic spectra simulations based on ab initio calculations. Physical Chemistry Chemical Physics, 13(42):18762-18768, 2011.

Download

Download paper: (link)

Copyright notice:This material is presented to ensure timely dissemination of scholarly and technical work. Copyright and all rights therein are retained by authors or by other copyright holders. All persons copying this information are expected to adhere to the terms and constraints invoked by each author's copyright. These works may not be reposted without the explicit permission of the copyright holder.

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 Ee 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.}

Keywords

[ Ab initio ] [ Nanodroplets ] [ Spectroscopy ]

BibTex Reference

@article{Ernst.2011,
   Author = {Hauser, Andreas W. and Ernst, Wolfgang E.},
   Title = {{Homo- and heteronuclear alkali metal trimers formed on helium nanodroplets. Part I. Vibronic spectra simulations based on ab initio calculations}},
   Journal = {Physical Chemistry Chemical Physics},
   Volume = {13},
   Number = {42},
   Pages = {18762--18768},
   Year = {2011}
}

EndNote Reference [help]

Get EndNote Reference (.ref)