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• W2053246096 abstract "We present high level ab initio potential energy curves for the X Σ2+ electronic states of the CM–RG complexes; where CM is a coinage metal, CM=Cu, Ag and Au and RG is a rare gas, RG=He–Rn. These potentials are calculated over a range of internuclear separations, R, and the energy at each point is corrected for basis set superposition error and extrapolated to the basis set limit. Spectroscopic constants are determined from the potentials so obtained and are compared to available experimental data. The impact of core-valence correlation to the overall interactions within the complexes involving the lighter RG atoms is also considered. We find that there is a surprising continuous decrease in Re in these species from CM-He to CM-Rn and show that this is likely due to a combination of sp hybridization and small amounts of charge transfer." @default.
• W2053246096 created "2016-06-24" @default.
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• W2053246096 date "2010-05-11" @default.
• W2053246096 modified "2023-09-30" @default.
• W2053246096 title "Theoretical study of the X Σ2+ states of the neutral CM–RG complexes (CM=coinage metal, Cu, Ag, and Au and RG=rare gas, He–Rn)" @default.
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• W2053246096 doi "https://doi.org/10.1063/1.3386239" @default.
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