Computational vibrational and electronic spectroscopy of the water nitric oxide complex.
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.
Salmi
Teemu
T
Laboratory of Physical Chemistry, Department of Chemistry, University of Helsinki, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014 Finland.
Runeberg
Nino
N
Halonen
Lauri
L
Lane
Joseph R
JR
Kjaergaard
Henrik G
HG
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*
D014867:Water; D009569:Nitric Oxide