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Silanol as a model for the free hydroxyl of amorphous silica: Ab initio calculations of the interaction with ammonia

✍ Scribed by P. Ugliengo; V.R. Saunders; E. Garrone

Book ID
118363224
Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
943 KB
Volume
224
Category
Article
ISSN
0039-6028

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Silanol as a model for the free hydroxyl
Silanol as a model for the free hydroxyl of amorphous silica: Ab initio calculations of the interaction with formaldehyde
✍ P. Ugliengo; V.R. Saunders; E. Garrone πŸ“‚ Article πŸ“… 1990 πŸ› Elsevier Science 🌐 English βš– 575 KB

Literature vibrational data concerning the interaction of formaldehyde with the isolated hydroxyl of amorphous silica are compared with the results of ab initio calculations by both the Hartree-Fock and correlated through perturbative technique (MP2 and MP3). Silanol H$iOH is chosen to mimic the sil