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• W2078494291 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." @default.
• W2078494291 created "2016-06-24" @default.
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• W2078494291 date "2010-02-03" @default.
• W2078494291 modified "2023-09-27" @default.
• W2078494291 title "Computational Vibrational and Electronic Spectroscopy of the Water Nitric Oxide Complex" @default.
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• W2078494291 doi "https://doi.org/10.1021/jp909441u" @default.
• W2078494291 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20121280" @default.
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