The Search for AN Observable Helium Complex

Details The Search for AN Observable Helium Complex The Search for AN Observable Helium Complex

Jun 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011mss..conferi13g&link_type=abstract

"International Symposium On Molecular Spectroscopy, 66th Meeting, Held 20-24 June, 2011 at Ohio State University. http://molspec

Physics

Theory

Scientific paper

Calculations on the He\cdotsMX, Ne\cdotsMX, and Ar\cdotsMX (M = Cu, Ag, Au; X = F, Cl) complexes at the CCSD and CCSD(T) levels of theory have been conducted. The RG\cdotsMX (RG = He, Ne, and Ar) dissociation energies for these complexes have been evaluated by extrapolation to the complete basis set limit. The dissociation energies determined for the He\cdotsCuF and He\cdotsAuF complexes have been found to be significant, at ≈26 kJ Mol-1. The nature of the interactions present in these species have been investigated employing atoms-in-molecules (AIM) analysis, natural bond order analysis, and through evaluation of the dipole/induced dipole and ion/induced dipole interactions. This analysis has shown that the bonding in the strongly bound He\cdotsCuF and He\cdotsAuF complexes is slightly covalent in nature.
C. J. Evans, T. G. Wright and A. M. Gardner, J. Phys. Chem. A, 114, 4446, (2010)

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