Basis-set limit of the aurophilic attraction using the MP2 method: the examples of [ClAuPH3]2 dimer and [P(AuPH3)4]+ ion.
The basis-set limit of the aurophilic attraction is studied at the MP2 level for the free model dimer [ClAuPH(3)](2) and for a [P(AuPH(3))(4)](+) ion. The latter system is found to prefer a C(4v) symmetry, instead of T(d), in agreement with Li and Pyykko [Inorg. Chem. 32, 2630 (1993)] but in contradiction to recent results of Fang and Wang [J. Phys. Chem. A. 111, 1562 (2006)]. The Karlsruhe split valence and the Dunning correlation-consistent basis sets converge to the same limit.
Pyykkö
Pekka
P
Department of Chemistry, University of Helsinki, P.O. Box 55, A. I. Virtasen aukio 1, 00014 Helsinki, Finland. pekka.pyykko@helsinki.fi
Zaleski-Ejgierd
Patryk
P