F. Uhlik et al., COMPUTATIONAL STUDIES OF ATMOSPHERIC CHEMISTRY SPECIES .14. GAS-PHASEASSOCIATION OF O-2 - A COMPUTATIONAL THERMODYNAMIC STUDY, Thermochimica acta, 228, 1993, pp. 9-14
The thermodynamics of the gas-phase 02 dimerization have been computed
in terms of partition functions, supplied with parameters from quantu
m-chemical ab initio computations. Two different evaluations of the di
merization energetics have been employed and three different isomers o
f the dimer considered. In both sets the non-linear structures co-exis
t at temperatures relevant for atmospheric conditions. Enhancement of
heat capacity through this isomeric interplay is quite large at very l
ow temperatures. For the total dimerization equilibrium constant an in
terval, in which the true value should be present, is suggested.