Computational vibrational and electronic spectroscopy of the water nitric oxide complex

Abstract

The water nitric oxide complex has been studied computationally. We consider the four lowest energy structures of the H₂O−NO complex: two from both symmetries ²A′ and ²A′′. We use the coupled cluster method with correlation consistent basis sets in all ab initio calculations. Vibrational transitions have been calculated using a model that describes the complex as two individually vibrating monomer units: H₂O and NO. We use the variational method to solve the vibrational problem. The OH-stretching energy levels and transition intensities are calculated up to the second and NO-stretching to the third overtone region. We also study NO-stretching vibronic transitions (A²Σ+ ← X²Π). We use an isolated local mode approach to calculate energies and oscillator strengths of the vibronic transitions. The results for the complex are compared to the corresponding monomer ones.