DFT Study of HFI in Halogen-Containing Gold, Silver and Copper Complexes

Abstract

We have analyzed the nuclear quadrupole coupling constants in copper, silver and gold halides and related compounds an the basis of the calculations with use of pseudo-potentials. The geometrical parameters and NQR halogen quadrupole constants obtained by these calculations substantially corresponded to the data of microwave spectroscopy in the gas phase. The analysis of the quality of the calculations with use of pseudo-potentials and the expanded basis set for the copper compounds was carried out. The ZORA model is shown to be a viable alternative to the computationally demanding B3LYP/SDD model for the calculation of halogen coupling constants in molecules. Besides the ZORA model as against BXYP/SDD model have been caused to realistic values of gold nuclear quadrupole coupling constants. In this case of the gold compounds the main contribution of the chemical Mössbauer shift comes from the 6s-orbiral population of the gold atoms.