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 determin...

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Bibliographic Details
Published in:Chemical physics letters 2003-05, Vol.373 (5), p.439-447
Main Authors: Lovallo, Christopher C., Klobukowski, Mariusz
Format: Article
Language:English
Subjects:
Atomic and molecular collision processes and interactions
Atomic and molecular physics
Exact sciences and technology
Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions
Interatomic potentials and forces
Physics
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Summary: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.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(03)00579-7