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Metallophilic interactions in A-frame molecules [S(MPH 3) 2] (M = Cu, Ag, Au) from range-separated density-functional perturbation theory
M M ALAM
Published in -
2012
Volume: 554
   
Pages: 37 - 42
Abstract
Metallophilicity in A-frame molecules [S(MPH 3) 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 = 0.4 a.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. © 2012 Elsevier B.V. All rights reserved.
About the journal
JournalChemical Physics Letters
Publisher-
ISSN0009-2614