A theoretical study of the ligand-exchange reactions of Na+.X complexes (X=O,O2,N2,CO2 and H2O): implications for the upper atmosphere

Details A theoretical study of the ligand-exchange reactions of Na+.X complexes (X=O,O2,N2,CO2 and H2O): implications for the upper atmosphere A theoretical study of the ligand-exchange reactions of Na+.X complexes (X=O,O2,N2,CO2 and H2O): implications for the upper atmosphere

May 2002

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2002jastp..64..863d&link_type=abstract

Journal of Atmospheric and Solar-Terrestrial Physics, Volume 64, Issue 7, p. 863-870.

Physics

3

Scientific paper

High-level ab initio calculations are used to calculate the thermodynamics and kinetics of a number of ligand-exchange reactions involving Na+.X complexes (X=O,O2,N2,CO2 and H2O). The exchange reaction Na+.N2+O⇌Na+.O+N2 is examined in detail using RRKM theory, where the microcanonical rate coefficients are determined from inverse Laplace transformation of the Langevin collision frequencies. This shows that ligand-switching dominates over recombination (to form O.Na+.N2) up to pressures above 1000Torr. A model of the ion-molecule chemistry of sodium in the mesosphere/lower thermosphere region is then constructed by calculating the rate coefficients of these ligand-switching reactions using Langevin theory, constrained by detailed balancing. The model predicts vertical profiles of Na+, Na+.CO2 and Na+.H2O in very good agreement with the limited set of rocket-borne mass spectrometer measurements. The lifetime of Na+ against neutralisation to Na is shown to decrease exponentially from about 1 day at 110km to about 1min at 90km, which supports the theory that sporadic sodium layers form from Na+ in descending sporadic /E layers.

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