E-viri
Recenzirano
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Casarin, Maurizio; Falcomer, Daniele; Glisenti, Antonella; Natile, Marta Maria; Poli, Fabrizia; Vittadini, Andrea
Chemical physics letters, 04/2005, Letnik: 405, Številka: 4Journal Article
The interaction of a series of molecular probes (O 3, H 2S, CO, NH 3, (CH 3) 2CO, C 5H 5N and CH 3CN) with the hydrated SiO 2 surface has been investigated by QM/MM calculations and diffuse reflectance infrared Fourier transform spectroscopy. Theoretical estimates of O–H stretchings are shown to be improved by a new treatment of the molecular mechanics part of the model. Such a result is encouraging for the application of the adopted approach to other systems.
