A THEORETICAL INVESTIGATION OF THE CLUSTER IONS $Xe \cdots HCO^{+}, Xe \cdots HNN^{+}$ AND $Xe \cdots HNCH^{+}$
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Date
2000
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Ohio State University
Abstract
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 $Xe^{8+}$ core. The last complex has two isomers with linear equilibrium structures of which $Xe \ldots HNCH^{+}$ is more strongly bound. $Xe \ldots HNN^{+}$ ist most strongly bound with a rather large equilibrium dissociation energy of $D_{e} = 4829 cm^{-1}$. 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