Fragmentation dynamics of NO–NO dimer: A quasiclassical dynamics study

Abstract The quasiclassical trajectory method is applied to the vibrational predissociation of the NO( ν )–NO complex. A new ab initio  potential energy surface was used within a reduced dimensionality model. A metastable resonance state of the complex is prepared, for different intramolecular and intermolecular modes. Among the unique and interesting features of this system is the presence of many bound intermolecular modes with strongly varying predissociation properties and a strong vibration–translation coupling. Our calculations are in good agreement with the measured experimental lifetimes for the fundamental and overtone excitation of the antisymmetric stretch and bring support to a vibrational coupling mechanism.