No-pair bonding in coinage metal dimers

The Journal of Physical Chemistry. a
David Danovich, Michael Filatov

Abstract

High-level ab initio calculations at the coupled cluster with single and double substitutions and perturbative treatment of triple substitutions, CCSD(T), level of theory have been carried out for the dimers of coinage metal atoms Cu, Ag, and Au in the ground 1Sigma(g)+ state and in the excited 3Sigma(u)+ state. All of the calculations have been carried out with the inclusion of scalar-relativistic effects via the normalized elimination of the small component (NESC) method. For the dimers in the triplet state, nonzero bond dissociation energies are obtained which vary from 1.3 kcal/mol for 3Cu2 to 4.6 kcal/mol for 3Au2. Taking into account that, in bulky high-spin copper clusters, the bond dissociation energy per atom increases steeply to the value of ca. 19 kcal/mol, the results obtained in the present paper suggest that the bond dissociation energy per atom in high-spin gold clusters may reach extremely high values exceeding 20 kcal/mol thus becoming comparable to the usual bonding due to the spin-pairing mechanism.

References

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Mar 1, 2008·Journal of Chemical Theory and Computation·Antonio MonariJose Sanchez-Marin

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Citations

Aug 15, 2013·Accounts of Chemical Research·David Danovich, Sason Shaik
Apr 1, 2011·The Journal of Physical Chemistry. a·Esa VehmanenV A Apkarian
Oct 26, 2010·The Journal of Chemical Physics·V LebedevA Weis
Apr 14, 2016·Annual Review of Physical Chemistry·David Danovich, Sason Shaik
Dec 10, 2017·The Journal of Chemical Physics·B VisserP P Radi
May 11, 2010·Journal of Chemical Theory and Computation·David Danovich, Sason Shaik

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