title: 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 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.
authors.affiliation: Laboratory of Physical Chemistry, Department of Chemistry, University of Helsinki, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014 Finland.
authors.forename: Teemu
authors.initials: T
authors.lastname: Salmi
authors.forename: Nino
authors.initials: N
authors.lastname: Runeberg
authors.forename: Lauri
authors.initials: L
authors.lastname: Halonen
authors.forename: Joseph R
authors.initials: JR
authors.lastname: Lane
authors.forename: Henrik G
authors.initials: HG
authors.lastname: Kjaergaard
mesh_terms: D003198:Computer Simulation; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D009569:Nitric Oxide / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D014732:Vibration; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D009569:Nitric Oxide