Theoretical study of the molecular properties and the formation kinetics

M. E. TUCCERI; L. B. BRACCO; C. J. COBOS

CHEMICAL PHYSICS LETTERS

ELSEVIER SCIENCE BV

Año: 2010 vol. 490 p. 127 - 131

0009-2614

Molecular and kinetics properties of the FS(O2)OCO radical have been studied. Equilibrium structure, harmonic vibrational frequencies, conformational mobilities, enthalpy of formation of this radical and the energetic of the reaction FSO3 + CO?FS(O2)OCO have been investigated at different levels of the density functional theory and of the Gaussian composite models. The standard enthalpy of formation for FS(O2)OCO is predicted to be DHf,298 = 155.0 kcal mol1. In very good agreement with reported experimental values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. functional theory and of the Gaussian composite models. The standard enthalpy of formation for FS(O2)OCO is predicted to be DHf,298 = 155.0 kcal mol1. In very good agreement with reported experimental values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. functional theory and of the Gaussian composite models. The standard enthalpy of formation for FS(O2)OCO is predicted to be DHf,298 = 155.0 kcal mol1. In very good agreement with reported experimental values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. functional theory and of the Gaussian composite models. The standard enthalpy of formation for FS(O2)OCO is predicted to be DHf,298 = 155.0 kcal mol1. In very good agreement with reported experimental values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. vibrational frequencies, conformational mobilities, enthalpy of formation of this radical and the energetic of the reaction FSO3 + CO?FS(O2)OCO have been investigated at different levels of the density functional theory and of the Gaussian composite models. The standard enthalpy of formation for FS(O2)OCO is predicted to be DHf,298 = 155.0 kcal mol1. In very good agreement with reported experimental values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. functional theory and of the Gaussian composite models. The standard enthalpy of formation for FS(O2)OCO is predicted to be DHf,298 = 155.0 kcal mol1. In very good agreement with reported experimental values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. functional theory and of the Gaussian composite models. The standard enthalpy of formation for FS(O2)OCO is predicted to be DHf,298 = 155.0 kcal mol1. In very good agreement with reported experimental values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. functional theory and of the Gaussian composite models. The standard enthalpy of formation for FS(O2)OCO is predicted to be DHf,298 = 155.0 kcal mol1. In very good agreement with reported experimental values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a rate coefficient at 296 K of 3.6 1017 cm3 molecule1 s1 and an activation energy of 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. 7.6 kcal mol1 have been calculated. values, a