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NMR parameters of small water clusters

Typical small water clusters with 16O and 17O atoms are analyzed within a density functional theory method. The gauge including projector augmented wave (GIPAW) model is used to calculate nuclear magnetic resonance parameters. GIPAW is based on pseudopotentials and it is possible to use it for bulk, surfaces, nanotubes and clusters of a growing number of materials. Here I present hydrogen and oxygen chemical shifts and 17O quadrupole nuclear magnetic resonance parameters for several water hexamers. Large fluctuations of chemical shifts are found for atoms in isomer clusters. Quadrupole coupling constants decrease and asymmetry parameters increase if compared with bulk water. Although the GIPAW method is not so computationally expensive as quantum chemical methods, it gives reliable results for NMR parameters in water nanoparticles.

NMR; GIPAW; density functional theory; water clusters

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