INFLUENCE OF SPIN-ORBIT QUENCHING ON THE SOLVATION OF INDIUM IN HELIUM DROPLETS

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