title: Pair-potential approach to accurate dispersion energies between group 12 (Zn, Cd, Hg) clusters.
abstract: Dispersion interactions between group 12 (Zn, Cd, Hg) metal clusters are studied at the CCSD(T) level with triple-ζ basis sets. We use atomic orientation dependent C6 dispersion coefficients derived from simple model systems to calculate the intermolecular dispersion energy between larger metal clusters. By using an atomic pair-potential model, we are able to obtain highly accurate results comparable to the CCSD(T) level of theory. For all the systems studied, our method results in a robust description of the dispersion energy at long distances, and it is able to outperform the examined dispersion corrected DFT calculations.
authors.affiliation: Laboratory of Physical Chemistry, Department of Chemistry, University of Helsinki , P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014 Helsinki, Finland.
authors.forename: Richard
authors.initials: R
authors.lastname: Hatz
authors.forename: Vesa
authors.initials: V
authors.lastname: Hänninen
authors.forename: Lauri
authors.initials: L
authors.lastname: Halonen