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Type: Artigo de periódico
Title: Quantum Theory Of Atoms In Molecules/charge-charge Flux-dipole Flux Interpretation Of Fundamental Vibrational Intensity Enhancements On H-bond Formation Of Water Trimer
Author: Silva A.F.
Richter W.E.
Bruns R.E.
Abstract: The Quantum Theory Atoms in Molecules/Charge-Charge Flux-Dipole Flux model was used to investigate electronic structure variations associated with intensity changes for water trimer vibrations. The total of 440 km mol -1 experimental intensity for the symmetric stretches amounts to an average contribution of 147 km mol-1 per hydrogen bond. The calculated QCISD/cc-pVTZ value is 274 km mol-1. The largest changes on complex formation occur for the charge, charge flux and their interaction. The hydrogen-bonded hydrogen atoms account for 99% of the total intensity of the two strongest symmetric stretches, mostly owing to mechanical vibration factors. © 2014 Elsevier B.V.
Editor: Elsevier
Rights: fechado
Identifier DOI: 10.1016/j.cplett.2014.07.002
Date Issue: 2014
Appears in Collections:Unicamp - Artigos e Outros Documentos

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