On the stability of dense versus cage-shaped water clusters: quantum-chemical investigations of zero-point energies, free energies, basis-set effects and IR spectra of (H2O)12 and (H2O)20
2006 (English)In: Chemical Physics Letters, ISSN 0009-2614, Vol. 418, 361-367 p.Article in journal (Refereed) Published
The energetics of water clusters with 12 and 20 molecules are studied by quantum-chemical computations using the B3LYP, MP2, MP4 and CCSD methods. The effect of electron-correlation method, basis set, zero-point energy, thermal energy and Gibbs free energy on the relative stability of fused clusters (structures consisting of cubic- or prismatic-shaped subparts) versus cage-shaped clusters (more open structures with only three-coordinated molecules) are investigated. The O–H stretching IR vibrational spectra are studied. The contribution of zero-point and Gibbs free energy will diminish the energy difference between fused- and cage-shaped clusters, but the fused structures are still slightly more favorable.
Place, publisher, year, edition, pages
2006. Vol. 418, 361-367 p.
IdentifiersURN: urn:nbn:se:liu:diva-36194DOI: 10.1016/j.cplett.2005.11.013Local ID: 30469OAI: oai:DiVA.org:liu-36194DiVA: diva2:257042