COUPLED CLUSTER CALCULATIONS FOR COMPLEXES BETWEEN AN ARGON ATOM AND A LINEAR MOLECULE OR CATION
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Date
2002
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Ohio State University
Abstract
Geometric structures and various spectroscopic properties were calculated by the coupled cluster variant CCSD(T) for a number of complexes between an argon atom and linear neutral molecules (HCCH, $HC_{3}N$ and $HC_{4}H$) and cations ($HCNH^{+}, HCCH^{+}, HC_{3}NH^{+}$ and $HC_{4}H^{+}$). The electronic ground state of $Ar{\cdots}HCCH^{+}$ has $^{2}A_{1}$ symmetry with a T shaped equilibrium structure. The linear form of $Ar{\cdots}HC_{4}H^{+}$ is energetically favoured over the T form, while the opposite holds for the corresponding neutral complex.
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Author Institution: Institut f\""{u}r Physikalische Chemie, Universit\""{a}t G\""{o}ttingen