Influence of spin-orbit quenching on the solvation of indium in helium droplets

Meyer, Ralf

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https://hdl.handle.net/2142/96896 Copy

Description

Title

Influence of spin-orbit quenching on the solvation of indium in helium droplets

Author(s)

Meyer, Ralf

Contributor(s)

• Hauser, Andreas W.
• Ernst, Wolfgang E.
• Pototschnig, Johann V.

Issue Date

2017-06-20

Keyword(s)

Multiple potential energy surfaces

Abstract

Recent experimental interest of the collaborating group of M. Koch on the dynamics of electronic excitations of indium in helium droplets triggered a series of computational studies on the group 13 elements Al, Ga and In and their indecisive behavior between wetting and non wetting when placed onto superfluid helium droplets. We employ a combination of multiconfigurational self consistent field calculations (MCSCF) and multireference configuration interaction (MRCI) to calculate the diatomic potentials._x000d_ Particularly interesting is the case of indium with an Ancilotto parameterfootnote{F. Ancilotto, P. B. Lerner and M. W. Cole, textit{Journal of Low Temperature Physics}, 1995, textbf{101}, 1123-1146} $lambda$ close to the threshold value of 1.9._x000d_ _x000d_ As shown by Reho et al.footnote{J. H. Reho, U. Merker, M. R. Radcliff, K. K. Lehmann and G. Scoles, textit{The Journal of Physical Chemistry A}, 2000, textbf{104}, 3620-3626} the spin-orbit splitting of metal atoms solvated in helium droplets is subject to a quenching effect. This can drastically change the solvation behavior. In this work we extend the approach presented by Reho et al. to include distance dependent spin-orbit coupling. The resulting potential surfaces are used to calculate the solvation energy of the ground state and the first excited state with orbital-free helium density functional theory.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/96896

DOI

https://doi.org/10.15278/isms.2017.TG11

Copyright and License Information

Copyright 2017 Ralf Meyer

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