jp908477q_si_004.txt (0.98 kB)

Electronic Spectroscopy of the 6p ← 6s Transition in Au−Ne: Trends in the Au−RG Series

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posted on 11.03.2010, 00:00 by Richard J. Plowright, Adrian M. Gardner, Carolyn D. Withers, Timothy G. Wright, Michael D. Morse, W. H. Breckenridge
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 2P3/22S1/2 transition is analyzed. We also explain the nonobservance of a spectrum close to the 62P1/2 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 X2Σ+ ground state of Au−Ne, and the derived De 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(62PJ) with the rare gas atoms and include a Franck−Condon simulation of the D2Π3/2 ← X2Σ1/2+ transition for Au−Ar. Trends in the spectroscopy across this series are summarized, and the Hund’s case (a)/(c) character discussed.