TY - JOUR
T1 - Basic atmospheric chemistry
T2 - A quantum chemical study on hydration of mesospheric NaOH
AU - Petrie, Simon
PY - 2004
Y1 - 2004
N2 - The sequential association of water molecules with NaOH, a key upper-atmosphere metal-containing molecule, is investigated using quantum chemical calculations. The first several H2O-NaOH·(H 2O)n-1 bond strengths are sizeable (respectively 82, 70, 56, 42, 42, and 36 kJmol-1 according to calculations), suggesting that the termolecular association reactions of NaOH·(H2O) n-1 with H2O may well be efficient upper-atmospheric processes. Such reactions would provide an alternative or additional pathway to the production of hydrated sodium bicarbonate, which has been implicated in the nucleation of noctilucent clouds. The NaOH·(H2O)n complexes are also characterized by very large IR intensities across the 3-5 μm wavelength range, suggesting that they may contribute disproportionately to the IR emission profile of the upper atmosphere.
AB - The sequential association of water molecules with NaOH, a key upper-atmosphere metal-containing molecule, is investigated using quantum chemical calculations. The first several H2O-NaOH·(H 2O)n-1 bond strengths are sizeable (respectively 82, 70, 56, 42, 42, and 36 kJmol-1 according to calculations), suggesting that the termolecular association reactions of NaOH·(H2O) n-1 with H2O may well be efficient upper-atmospheric processes. Such reactions would provide an alternative or additional pathway to the production of hydrated sodium bicarbonate, which has been implicated in the nucleation of noctilucent clouds. The NaOH·(H2O)n complexes are also characterized by very large IR intensities across the 3-5 μm wavelength range, suggesting that they may contribute disproportionately to the IR emission profile of the upper atmosphere.
KW - Ab initio calculations
KW - Atmospheric chemistry
KW - Clusters
KW - Hydroxides
KW - Sodium
UR - http://www.scopus.com/inward/record.url?scp=19744363314&partnerID=8YFLogxK
U2 - 10.1071/EN04001
DO - 10.1071/EN04001
M3 - Article
SN - 1448-2517
VL - 1
SP - 35
EP - 43
JO - Environmental Chemistry
JF - Environmental Chemistry
IS - 1
ER -