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The Virtual Charge Model of a polarizable medium as a basis for Hückel calculations with the ω-technique

✍ Scribed by Raymond Constanciel

Publisher
Springer
Year
1980
Tongue
English
Weight
411 KB
Volume
54
Category
Article
ISSN
1432-2234

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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 📂 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