𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Cagelike Clusters as Models for the Isolated Hydroxyls of Silica: Ab Initio B3-LYP Calculations of the Interaction with Ammonia †

✍ Scribed by Civalleri, B.; Garrone, E.; Ugliengo, P.

Book ID
126068522
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
107 KB
Volume
15
Category
Article
ISSN
0743-7463

No coin nor oath required. For personal study only.

📜 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