The Ar-HCCCN van der Waals complex:Microwave spectroscopy and coupled cluster calculations

摘要

Large-scale coupled cluster calculations have yielded an almost T-shaped equilibrium structure for the Ar-HCCCN van der Waals complex,with an equilibrium dissociation energy of D_e=221 cm~-1.The theoretical predictions are confirmed by pulsed-nozzle Fourier transform microwave spectroscopy in the requency rnage from 3 to 26 GHz.Strong b-type and much weaker a-type transitions have been resolved.The spectral analysis has produced rotational,centrifugal distortion,and ~14N nuclear quadrupole coupling constants.Structural parameters describing a (vibrationally averaged)T-shaped complex geometry have been derived.