Brown J Reuben, Schwerdtfeger Peter, Schröder Detlef, Schwarz Helmut
Department of Chemistry, University of Auckland, New Zealand.
J Am Soc Mass Spectrom. 2002 May;13(5):485-92. 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.
通过傅里叶变换离子回旋共振质谱法和从头算理论，在准相对论CCSD(T)理论水平下对双原子金卤化物AuX进行了研究。采用热动力学方法确定中性AuCl、AuBr和AuI以及阳离子AuI⁺的键解离能，即在0 K时，D(0)(Au-Cl) = 66±3 kcal/mol，D(0)(Au-Br) = 50±5 kcal/mol，以及52 kcal/mol < D(0)(Au-I) < 64 kcal/mol和54 kcal/mol < D(0)(Au⁺-I) < 66 kcal/mol。这些值有助于评估先前关于双原子金卤化物的实验和理论数据。
