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.
Experimental and QM/MM Investigation of the Hydrated Silica Surface Reactivity
CASARIN, MAURIZIO;GLISENTI, ANTONELLA;
2005
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.File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
