The Hauser Group
 

 
 

Jump to : Download | Abstract | Keywords | BibTex reference | EndNote reference |

Ernst.2008

Andreas W. Hauser, Carlo Callegari, Pavel Soldán, Wolfgang E. Ernst. On the doublet states of the potassium trimer. The Journal of Chemical Physics, 129(4), 2008.

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

{The potassium trimer is investigated in its lowest electronic doublet states, employing several high-level ab initio methods (coupled cluster with single, double, and noniterative triple excitations, multiconfiguration self-consistent field, and multireference Rayleigh–Schrödinger perturbation theory of second order). One-dimensional cuts through the lowest 12 electronic states at C2v symmetry give insight in the complex electronic structure of the trimer, showing several (pseudo-)Jahn–Teller distortions that involve two or three excited states. Contour plots of the involved molecular orbitals are shown to prove the validity of the shell model frequently used for a qualitative description of metallic clusters.}

Keywords

[ Ab initio ] [ Spectroscopy ]

BibTex Reference

@article{Ernst.2008,
   Author = {Hauser, Andreas W. and Callegari, Carlo and Soldán, Pavel and Ernst, Wolfgang E.},
   Title = {{On the doublet states of the potassium trimer}},
   Journal = {The Journal of Chemical Physics},
   Volume = {129},
   Number = {4},
   Year = {2008}
}

EndNote Reference [help]

Get EndNote Reference (.ref)

 
Maintained by Andreas Hauser | Generated with bib2html | Impressum