Fingerprints in IR OH vibrational spectra of H2O clusters from different H-bond conformations by means of quantum-chemical computations
2014 (English)In: Journal of Molecular Modeling, ISSN 1610-2940, E-ISSN 0948-5023, Vol. 20, no 6, 2281- p.Article in journal (Refereed) Published
The thermodynamic stabilities and IR spectra of the three water clusters (H2O)(20), (H2O)(54,), and (H2O)(100) are studied by quantum-chemical computations. After full optimization of the (H2O)(20,54,100) structures using the hybrid density functional B3LYP together with the 6-31+G(d,p) basis set, the electronic energies, zero-point energies, internal energies, enthalpies, entropies, and Gibbs free energies of the water clusters at 298 K are investigated. The OH stretching vibrational IR spectra of (H2O)(20,54,100) are simulated and split into sub-spectra for different H-bond groups depending on the conformations of the hydrogen bonds. From the computed spectra the different spectroscopic fingerprint features of water molecules in different H-bond conformations in the water clusters are inferred.
Place, publisher, year, edition, pages
Springer Berlin/Heidelberg, 2014. Vol. 20, no 6, 2281- p.
H-bond topology network; IR spectra Water cluster
IdentifiersURN: urn:nbn:se:liu:diva-109272DOI: 10.1007/s00894-014-2281-xISI: 000338632200021PubMedID: 24831534OAI: oai:DiVA.org:liu-109272DiVA: diva2:737142