Metallophilic interactions in A-frame molecules [S(MPH3)2] (M = Cu, Ag, Au) from range-separated density-functional perturbation theory

Abstract

Metallophilicity in A-frame molecules [S(MPH3)2] (M=Cu, Ag, Au), which was previously studied by Riedel et al. [S. Riedel, P. Pyykkö, R.A. Mata, H.-J. Werner, Chem. Phys. Lett. 405 (2005) 148], is revisited by means of single- and multi-reference range-separated second-order density-functional perturbation theories. The commonly used μ=0.4a.u. range-separation parameter enables to capture the metal–metal attraction and, thus, to treat it within second-order many-body perturbation theory (MBPT2) while ‘intramolecular’ electron correlation is described within density-functional theory (DFT). When compared to CCSD(T), the hybrid MBPT2–DFT methods perform much better than regular MBPT2 and DFT.