Author/Authors :
Xavier، نويسنده , , Eder S. and Rocha، نويسنده , , Willian R. and Da Silva، نويسنده , , Jْlio C.S. and Dos Santos، نويسنده , , Hélio F. and De Almeida، نويسنده , , Wagner B.، نويسنده ,
Abstract :
We report ab initio calculations up to the CCSD(T)/aug-cc-pVQZ and MP4(SDTQ)/aug-cc-pV5Z levels for the OH radical reaction with CF2Cl2 and CHF2Cl CFCs species, aiming to assess the level of calculation required to reproduce experimental thermodynamic data: (I) CF2Cl2 + OH → CF2Cl + HOCl; (II) CHF2Cl + OH → CF2Cl + H2O; (III) CF2Cl2 + OH → CFCl2 + HOF. We found that reaction enthalpies and Gibbs free energies can be evaluated at the CCSD(T)/aug-cc-pVQZ//MP2/aug-cc-pVDZ level, with deviations from experiment of 3%, 5%, 6%, respectively. These results can also be relevant to other studies involving CFCs interactions in large systems.
