| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9577905 | Chemical Physics Letters | 2005 | 6 Pages |
Abstract
The interaction of a series of molecular probes (O3, H2S, CO, NH3, (CH3)2CO, C5H5N and CH3CN) with the hydrated SiO2 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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Maurizio Casarin, Daniele Falcomer, Antonella Glisenti, Marta Maria Natile, Fabrizia Poli, Andrea Vittadini,