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Silanol as a model for the free hydroxyl of amorphous silica: comparison between experimental and calculated ab initio vibrational features

โœ Scribed by P. Ugliengo; E. Garrone


Publisher
Elsevier Science
Year
1989
Weight
329 KB
Volume
54
Category
Article
ISSN
0304-5102

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Silanol as a model for the free hydroxyl
โœ P. Ugliengo; V.R. Saunders; E. Garrone ๐Ÿ“‚ Article ๐Ÿ“… 1990 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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