Thermochimica Acta, Vol.231, 55-60, 1994
Computational Studies of Atmospheric Chemistry Species .16. A Computational Thermodynamic Evaluation of the Altitude Profiles of (N2)2, N2-O2 and (O2)2 in the Earths Atmosphere
The equilibrium constants of formation of the gas phase species (N2)2, N2-O2 and (O2)2 are used for evaluation of the altitude population profiles in the Earth’s atmosphere. The equilibrium constants are derived from recently computed quantum-chemical data. Estimates of the lower bounds of the interaction energies are employed so that the reported data should also represent a lower bound of the populations. The mole fractions of each of the dimers, computed for their equilibrium mixture with N2 and O2 under atmospheric conditions, decrease with altitude. The mole fractions decrease in the order (N2)2, N2-O2, and (O2)2. The (N2)2 mole fraction close to the surface is found to be 8 X 10(-4)%, i.e. comparable with other minor components of the Earth’s atmosphere currently being vigorously studied.
Keywords:VANDERWAALS MOLECULE (N2)2;FAR-INFRARED SPECTRA;N-2-N-2 INTERACTION;ABSORPTION-SPECTRA;OXYGEN PHOTOLYSIS;FUNDAMENTAL-BAND;HYDROGEN DIMERS;ABINITIO;PAIRS;TEMPERATURES