Abstract
Large-scale coupled cluster calculations involving connected triple substitutions were carried out for Ar⋯HCO+. The equilibrium structure of this complex is linear with Re(Ar⋯H)=2.126Å,r1e(CH)=1.109Å and r2e(CO)=1.107Å. The dissociation energy is predicted to be D0=1531cm−1, with an uncertainty of ca. 1%. Various spectroscopic properties (vibrational wavenumbers, vibration–rotation coupling constants, l-type doubling constants and transition dipole moments) are predicted for Ar⋯HCO+ and Ar⋯DCO+.
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