Equilibrium Structure of Monomeric and Dimeric Gold Trifluoride

Abstract

The molecular structure of monomeric and dimeric gold trifluoride, AuF₃, Au₂F₆ has been determined by recent quantum chemical calculations and electron diffraction experiments. It has been indicated that the ground state structure of monomeric gold trifluoride has C_2v symmetry rather than 3-fold symmetry with one shorter and two longer Au-F bonds and T-shaped form due to a first order Jahn-Teller effect. In this work we have calculated the equilibrium structures of the AuF₃ and Au₂F₆ using the Interionic Force model. The results for the equilibrium bond lengths and bond angles are compared with the geometrical and equilibrium structure measured values from electron diffraction and with the results of quantum chemical calculations. The agreement can be considered as very reasonable. The interatomic pair interactions are described with the parameters determined by the presented model. The pair distribution functions have been calculated by HNC approximation and compared with experimental data at available thermodynamic states.

Keywords: Gold trifluoride, Molecular structure, Interionic force model

DOI: 10.7176/JNSR/14-13-03

Publication date: December 31^st 2023