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 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
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