School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, United Kingdom.
J Phys Chem A. 2010 Mar 11;114(9):3103-13. doi: 10.1021/jp908477q.
We report electronic spectra of the Au-Ne complex, obtained in the vicinity of the Au atomic 6p <-- 6s transition. The structured spectrum found near the (2)P(3/2) <-- (2)S(1/2) transition is analyzed. We also explain the nonobservance of a spectrum close to the 6(2)P(1/2) state, using the results of high level ab initio calculations and insight from previous work on other Au-RG complexes (where RG = Ar, Kr, and Xe). Basis set extrapolated RCCSD(T) potential energy curves are also presented for the X(2)Sigma(+) ground state of Au-Ne, and the derived D(e) value is compared to experimental values. We then present an overview of trends through the Au-RG series: included in this are calculations on the X states of Au-He and Au-Rn, as well as for Au(+)-He. We also report further calculations on the states which arise from the interaction of Au(6(2)P(J)) with the rare gas atoms and include a Franck-Condon simulation of the D(2)Pi(3/2) <-- X(2)Sigma(1/2)(+) transition for Au-Ar. Trends in the spectroscopy across this series are summarized, and the Hund's case (a)/(c) character discussed.
我们报告了在 Au 原子 6p <-- 6s 跃迁附近获得的 Au-Ne 络合物的电子光谱。分析了在 (2)P(3/2) <-- (2)S(1/2) 跃迁附近发现的结构光谱。我们还使用高水准从头算计算的结果和对其他 Au-RG 络合物（其中 RG = Ar、Kr 和 Xe）的先前工作的洞察力，解释了接近 6(2)P(1/2) 态的光谱无法观察到的原因。还呈现了 Au-Ne 的 X(2)Sigma(+)基态的基组外推 RCCSD(T)势能曲线，并且将得出的 D(e)值与实验值进行了比较。然后，我们概述了通过 Au-RG 系列的趋势：包括 Au-He 和 Au-Rn 的 X 态的计算，以及 Au(+)-He 的计算。我们还报告了 Au(6(2)P(J))与稀有气体原子相互作用产生的状态的进一步计算，并对 Au-Ar 的 D(2)Pi(3/2) <-- X(2)Sigma(1/2)(+)跃迁进行了 Franck-Condon 模拟。总结了整个系列中的光谱学趋势，并讨论了 Hund's case (a)/(c)特征。
