Chemical Physics Letters, Vol.373, No.5-6, 439-447, 2003
Accurate ab initio alkaline earth-helium pair potentials
The well-tempered model core potentials were used to study interactions between the alkaline earth atoms (Be-Ba) and helium. Pair potentials, calculated at the CCSD(T) level of theory, were used in bound state calculations. A single-bound vibrational state was found for each complex. It was determined that Be and Mg would reside inside a helium nanodroplet, while a surface site is more likely for Ba. The Ca and Sr are in between the two extremes: they may occupy a deep dimple on the surface, resulting in a spectrum exhibiting characteristics of both surface and interior sites. (C) 2003 Elsevier Science B.V. All rights reserved.