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A Comparison of Metallophilic Attraction in (X-M-PH 3 ) 2 (M: Cu, Ag, Au; X: H, Cl). -Energy partitioning schemes based on density functional theory and ab initio calculations reveal that attraction between monomers in the title dimers is largest for M: Au. An analysis of the intermolecular interaction energy shows that, at the M-M equilibrium distance, dispersive and non-dispersive components are about equally important for all title systems. However, the contribution due to metal nd-nd interaction falls drastically from 43% (35%) for Au, over 30% (27%) for Ag, to 18% (13%) for Cu in the X: H

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Gd2CuO4 und La2CuO4 wurden mit Röntgenmethoden an Einkristallen untersucht. Gd2CuO4 ist mit Nd2CuO4 isotyp, während La2CuO4 eine verzerrte K2NiF4‐Struktur besitzt. Cu2+ ist quadratisch planar (Gd2CuO4) bzw. oktaedrisch (La2CuO4) von O2− koordiniert. La2CuO4 ist bisher das einzige Beispiel aus der Reihe der Seltenerdmetalloxocuprate mit K2NiF4 analogem Aufbau.

A relativistic pseudopotential of the energyconsistent variety simulating the Tl 21 (1s ± 4f ) core has been generated by adjustment to multicon®guration Dirac±Hartree±Fock data based on the Dirac±Cou-lomb±Breit Hamiltonian. Valence ab initio calculations using this pseudopotential have been performed for atomic excitation energies and for spectroscopic constants of the X0 and A0 states of TlX (X = F, Cl, Br, I). Comparison is made to experiment and to four-component density functional results.A relativistic energy-consistent PP for Tl has been derived, using the following atomic valence Hamiltonian:Correspondence to: H. Stoll