화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.114, No.9, 3103-3113, 2010
Electronic Spectroscopy of the 6p <- 6s Transition in Au-Ne: Trends in tile Au-RG Series
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 P-2(3/2) <- S-2(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 oil 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 De value is compared to experimental values, We then present all overview of trends through the Au-RG series. Included in this are calculations Oil 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 thus series are summarized, and the Hund's case (a)/(c) character discussed.