Complex rovibrational dynamics of the Ar·NO+ complex

Abstract

Rotational–vibrational states of the Ar·NO⁺ cationic complex are computed, below, above, and well above the complex's first dissociation energy, using variational nuclear motion and close-coupling scattering computations. The HSLH potential energy surface used in this study (J. Chem. Phys., 2011, 135, 044312) is characterized by a first dissociation energy of D₀ = 887.0 cm⁻¹ and supports 200 bound vibrational states. The bound-state vibrational energies and the corresponding wave functions allow the interpretation of the scarcely available experimental results about the intermonomer vibrational motion of the complex. A very large number of long-lived quasibound combination states of the three vibrational modes, exhibiting a very similar energy-level structure as that of the bound states, are found embedded in the continuum. Additional short-lived resonance states are also identified and their properties are analyzed.