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Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model

✍ Scribed by Tielens, Frederik; Gervais, Christel; Lambert, Jean François; Mauri, Francesco; Costa, Dominique

Book ID
120709248
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
454 KB
Volume
20
Category
Article
ISSN
0897-4756

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📜 SIMILAR VOLUMES

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 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 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