Molecular geometry, charge distribution and polarization in platinum nitrides. An ab initio and density functional theory study of PtNN, PtPtNN, NPtPtN, and NNPtNN
Affiliations: [a] Department of Theoretical Chemistry, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A6020 Innsbruck, Austria | [b] Department of Chemistry, University of Patras, GR-26500 Patras, Greece
Note: [1] Present address: Department of Computer Science and Technology, University of Peloponnese, GR-22100 Tripolis, Greece. E-mail: [email protected].
Abstract: We have calculated molecular geometries, atomic charges, dipole moments and polarizabilities for the linear platinum nitrides PtNN, PtPtNN, PtNNPt and NNPtNN. The calculation of the electric properties relies on finite-field Møller-Plesset perturbation theory and Coupled Cluster techniques. Our best values for the polar PtNN and PtPtNN molecules are calculated at the CCSD(T) level of theory and are μ/ea0=−0.7089 (PtNN) and −0.1196 (PtPtNN), α¯/e2a02Eh−1=56.60 (PtNN) and 123.06 (PtPtNN), Δα/e2a02Eh−1=27.40 (PtNN) and 68.18 (PtPtNN). For PtNNPt and NNPtNN we obtain α¯/e2a02Eh−1=120.51 (PtNN) and 79.02 (PtPtNN), Δα/e2a02Eh−1=116.38 (PtNN) and 76.75 (PtPtNN). Compared to the best values, the performance of the DFT methods is rather erratic.
