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Theoretical Characterization of the Gas-Phase O3HO Hydrogen-Bonded Complex

AuthorsMasergas, Alex; Anglada Rull, Josep M.
KeywordsAb initio calculations
Anharmonic effects
Atmospheric chemistry
Hydrogen bonds
Issue Date6-Jun-2006
PublisherJohn Wiley & Sons
CitationChemPhysChem 7(7): 1488-1493 (2006)
AbstractWe report a theoretical study on two gas-phase hydrogen-bonded complexes formed between ozone and hydroxyl radical that have relevance to atmospheric chemistry. This study was carried out by using CASSCF, CASPT2, QCISD, and CCSD(T) theoretical approaches in conjunction with the 6-311+G(2df,2p) and aug-cc-pVTZ basis sets. Both complexes have a planar structure and differ from each other in the orientation of the electronic density of the unpaired electron associated with the HO radical moiety. Our calculations predict their stabilities to be 0.87 and 0.67 kcal mol-1, respectively, at 0 K and show the importance of anharmonic effects in computing the red shift of the HO stretch originating from the hydrogen-bonding interaction. We also report two transition states involving the movement of the HO moiety on the potential energy surfaces of these hydrogen-bonded complexes.
Description6 pages, 2 tables, 3 figures.
Publisher version (URL)http://dx.doi.org/10.1002/cphc.200600115
Appears in Collections:(IQAC) Artículos
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