Computational vibrational and electronic spectroscopy of the water nitric oxide complex
Salmi, T., Runeberg, N., Halonen, L., Lane, J.R. & Kjaergaard, H.G. (2010). Computational vibrational and electronic spectroscopy of the water nitric oxide complex. The Journal of Physical Chemistry, 114(14), 4835-4842.
Permanent Research Commons link: https://hdl.handle.net/10289/3889
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.
American Chemical Society