Experimental and theoretical studies of diatomic gold halides
- Cite this article as:
- Brown, J.R., Schwerdtfeger, P., Schröder, D. et al. J Am Soc Mass Spectrom (2002) 13: 485. doi:10.1016/S1044-0305(02)00370-7
The diatomic gold halides AuX are studied by means of Fourier-transform ion cyclotron resonance mass spectroscopy and ab initio theory at a quasi-relativistic CCSD(T) level of theory. A thermokinetic approach is used to determine the bond-dissociation energies of neutral AuCl, AuBr, and AuI as well as cationic AuI+, i.e., D 0(Au-Cl) = 66 ± 3 kcal/mol, D 0(Au-Br) = 50 ± 5 kcal/mol, as well as the brackets 52 kcal/mol < D 0(Au-I) < 64 kcal/mol and 54 kcal/mol < D 0(Au+-I) < 66 kcal/mol at 0 K. These values allow an evaluation of previous experimental and theoretical data concerning diatomic gold halides.