VIBRATIONAL-MODES OF ISOLATED HYDROXYLS OF SILICA COMPUTED AB-INITIO IN A CLUSTER APPROACH

Authors
CIVALLERI B GARRONE E UGLIENGO P
Citation
B. Civalleri et al., VIBRATIONAL-MODES OF ISOLATED HYDROXYLS OF SILICA COMPUTED AB-INITIO IN A CLUSTER APPROACH, Chemical physics letters, 294(1-3), 1998, pp. 103-108
Citations number
26
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
294
Issue
1-3
Year of publication
1998
Pages
103 - 108
Database
ISI
SICI code
0009-2614(1998)294:1-3<103:VOIHOS>2.0.ZU;2-U
Abstract
Adopting cage-like clusters of the hydridosilasesquisiloxane type with four to eight Si atoms and one SiOH group to mimick the isolated hydr oxyl of silica has allowed the DFT computation of all vibrational mode s of the silanol group in close agreement with experiment and the defi nite assignment of all modes. (C) 1998 Elsevier Science B.V. All right s reserved.