 |
| Titel |
INTERACTION OF HCl WITH A beta-NAT SURFACE: PREDICTION OF THE IR SPECTRUM |
| VerfasserIn |
B. Martín-Llorente, R. M. Escribano, D. Fernandez-Torre, O. Galvez, V. J. Herrero, B. Mate, M. A. Moreno |
| Konferenz |
EGU General Assembly 2009
|
| Medientyp |
Artikel
|
| Sprache |
Englisch
|
| Digitales Dokument |
PDF |
| Erschienen |
In: GRA - Volume 11 (2009) |
| Datensatznummer |
250019943
|
|
|
|
|
|
| Zusammenfassung |
| Heterogeneous reactions that take place over the surface of polar stratospheric cloud (PSC)
particles are thought to play an important role on stratospheric ozone depletion. Chlorine
reservoir species, such as HCl and ClONO2, adsorbed on those particles, can be converted to
reactive chlorine compounds, responsible for the destruction of ozone. The high temperature
phase of nitric acid trihydrate (β-NAT) is one of the most important constituents of
PSC.
We present here a theoretical study of the system formed by HCl and β-NAT, by means of
DFT calculations[1]. The adsorption of HCl on the most favourable site of the (001) surface
of the β-NAT crystal[2] is simulated with a suitable model for the description of
the vibrational properties of the system. Other possible adsorption sites will also
be revised. An assignment of the different spectroscopic features, such as a small
band at 2150 cm-1 attributed to the stretching of the adsorbed HCl molecule, is
performed by comparing the predicted absorption spectrum with the experimental
results[3]
[1] J. M. Soler, E. Artacho, J. D. Gale, A. Garc |
|
|
|
|
|
|