COMPUTATIONAL STUDIES OF ATMOSPHERIC CHEMISTRY SPECIES .14. GAS-PHASEASSOCIATION OF O-2 - A COMPUTATIONAL THERMODYNAMIC STUDY

Citation
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
Citations number
31
Categorie Soggetti
Chemistry Analytical
Journal title
ISSN journal
00406031
Volume
228
Year of publication
1993
Pages
9 - 14
Database
ISI
SICI code
0040-6031(1993)228:<9:CSOACS>2.0.ZU;2-V
Abstract
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.