Accurate ab initio pair potentials between helium and the heavier group 2 elements.
Interactions between the heavier Group 2 metals (Ca, Sr, and Ba) and helium were studied using the well-tempered model core potential method. Accurate pair potentials, calculated at the coupled-cluster level of theory with very large basis sets, were used in bound state calculations. Three bound rovibrational states were found for each complex. The pair-potential parameters were used to predict how each of the metal atoms would be solvated by a helium nanodroplet. The Ca atom is not fully solvated by the droplet and the interaction between the helium and the metal decreases from Ca to Ba. This agrees with the experimental observation that the spectra of these atoms in a nanodroplet are intermediate between the spectra of the free atoms and the spectra in liquid helium.
Lovallo
Christopher C
CC
Department of Chemistry, University of Alberta, Edmonton, Alberta T6G 2G2, Canada.
Klobukowski
Mariusz
M