In:
The Journal of Chemical Physics, AIP Publishing, Vol. 125, No. 5 ( 2006-08-07)
Kurzfassung:
Reliable thermochemical data for the reaction SO3+H2O⇔SO3∙H2O (1a) are of crucial importance for an adequate modeling of the homogeneous H2SO4 formation in the atmosphere. We report on high-level quantum chemical calculations to predict the binding energy of the SO3∙H2O complex. The electronic binding energy is accurately computed to De=40.9±1.0kJ∕mol=9.8±0.2kcal∕mol. By using harmonic frequencies from density functional theory calculations (B3LYP/cc-pVTZ and TPSS/def2-TZVP), zero-point and thermal energies were calculated. From these data, we estimate D0=−ΔH1a0(0K)=7.7±0.5kcal∕mol and ΔH1a0(298K)=−8.3±1.0kcal∕mol.
Materialart:
Online-Ressource
ISSN:
0021-9606
,
1089-7690
Sprache:
Englisch
Verlag:
AIP Publishing
Publikationsdatum:
2006
ZDB Id:
3113-6
ZDB Id:
1473050-9