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Adsorption of H2O on metal oxides: a periodic ab-initio investigation

✍ Scribed by Jamila Ahdjoudj; Christian Minot

Book ID
117218020
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
152 KB
Volume
402-404
Category
Article
ISSN
0039-6028

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πŸ“œ SIMILAR VOLUMES

Pyridine adsorption onto metal oxides: a
Pyridine adsorption onto metal oxides: an ab initio study of model systems
✍ R. Ferwerda; J.H. van der Maas; F.B. van Duijneveldt πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 969 KB

In order to shed some light on the origin of the shifts of the vibrational frequencies of pyridine adsorbed on metal oxides, ab initio calculations have been performed. SCF methods may be used to assign and identify the pyridine vibrations of interest, although coupling of certain vibrational modes