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Updated: Jun 16, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Computational vibrational and electronic spectroscopy of the water nitric oxide complex
Teemu Salmi1, Nino Runeberg, Lauri Halonen
1Laboratory of Physical Chemistry, Department of Chemistry, University of Helsinki, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014 Finland.
Abstract:
The water nitric oxide complex has been studied computationally. We consider the four lowest energy structures of the H(2)O-NO complex: two from both symmetries (2)A' and (2)A''. 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: H(2)O 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 (A(2)Sigma(+) <-- X(2)Pi). 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.
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