 |
| Titel |
Theoretical investigation on iodine oxides formation and their role in the production of atmospheric aerosols |
| VerfasserIn |
Oscar Gálvez, Pedro C. Gómez, Juan C. Gomez-Martin, Alfonso Saiz-Lopez, Luis F. Pacios |
| Konferenz |
EGU General Assembly 2013
|
| Medientyp |
Artikel
|
| Sprache |
Englisch
|
| Digitales Dokument |
PDF |
| Erschienen |
In: GRA - Volume 15 (2013) |
| Datensatznummer |
250072963
|
|
|
|
|
|
| Zusammenfassung |
| Atmospheric iodine has received considerable attention in the past two decades due to both
its potential role in the catalytic destruction of ozone (1) and its contribution to the formation
of ultrafine particles (2). Seaweeds, marine phytoplankton, and abiotic processes release
iodocarbons and I2 to the atmosphere, which are photo-oxidized giving iodine oxides that
polymerize to finally form iodine oxide particles (IOPs). In the last years, some laboratory
studies have been carried out to investigate this process (see e.g. (3)), however the
complete mechanism of formation of such particles and the role of water, and other
condensable vapors, in this process have not yet been elucidated. In this context,
quantum calculations could help to unravel essential steps of these processes and to
evaluate relevant physicochemical properties that can be incorporated into atmospheric
models.
In this contribution, we show results of a theoretical study on different reactions that
iodine oxides, in the presence of water, can undergo to form IOPs. Thermodynamic and
kinetic properties of these reactions have been obtained at high level ab initio correlated
calculations that included relativistic corrections. In these calculations, we have used a
relativistic effective potential (REP) and REP-optimized basis sets for iodine atom developed
in our group, which have previously been employed in a theoretical study about several
iodinated species (4).
(1) Saiz-Lopez, A.; Mahajan, A.S.; Salmon, R.A.; Bauguitte, J.B.; Jones, A.E.; Roscoe,
H.K.; Plane, J.M.C. Science 2007, 317, 348-351
(2) O’Dowd, C.D.; Jimenez, J.L.; Bahreini, R.; Flagan, R.C.; Seinfeld, J.H.;
Hämeri, K.; Pirjola, L.; Kulmala, M.; Jennings, S.G.; Hoffmann, T. Nature, 2002, 417,
632-636.
(3) Saunders, R.W.; Kumar, R.; Gómez Martin, J.C.; Mahajan, A.S.; Murray, B.J.; Plane,
J.M.C. Z. Phys. Chem. 2010, 224, 1095-1117.
(4) Pacios, L.F.; Gálvez, O. J. Chem. Theory Comput., 2010, 6, 1738-1752. |
|
|
|
|
|
|