A THEORETICAL INVESTIGATION OF THE CLUSTER IONS $Xe \cdots HCO^{+}, Xe \cdots HNN^{+}$ AND $Xe \cdots HNCH^{+}$

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2000

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Ohio State University

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The cluster ions formed between a xenon atom and the cations HCO+,HNN+ and HCNH+ have been studied by coupled cluster calculations in connection with a scalar-relativistic energy consistent pseudopotential description of the Xe8+ core. The last complex has two isomers with linear equilibrium structures of which Xe…HNCH+ is more strongly bound. Xe…HNN+ ist most strongly bound with a rather large equilibrium dissociation energy of De=4829cm−1. Various spectroscopic properties of interest to future experimental studies by infrared and microwave-spectroscopy are predicted.

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Author Institution: Institut f""{u}r Physikalische Chemie, Universit""{a}t G""{o}ttingen; Institut f""{u}r Theoretische Chemie, Universit""{a}t Stuttgart

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http://hdl.handle.net/1811/19737

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Abstracts of OSU International Symposium on Molecular Spectroscopy 2000-2009