Files in this item

FilesDescriptionFormat

application/pdf

application/pdf2499.pdf (18kB)
(no description provided)PDF

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.
Subject(s):Mini-symposium: 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.
Issue Date:6/20/2017
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/96896
DOI:10.15278/isms.2017.TG11
Date Available in IDEALS:2017-07-27


This item appears in the following Collection(s)

Item Statistics