INVESTIGADORES
TUCCERI Maria Eugenia
artículos
Título:
Formation and dissociation kinetics of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides. A theoretical study
Autor/es:
BADENES, M. P.; MARIA EUGENIA TUCCERI; COBOS, C. J.
Revista:
CHEMICAL PHYSICS LETTERS
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2014 vol. 616 p. 81 - 85
ISSN:
0009-2614
Resumen:
A SACM/CT study of the FC(O)O + FC(O)OO ?¨ FC(O)OOO(O)CF, FS(O2)O + FS(O2)OO ?¨FS(O2)OOO(O2)SF, FC(O)OO + FS(O2)O ?¨ FC(O)OOO(O2)SF and FC(O)O + FS(O2)OO ?¨FC(O)OOO(O2)SF recombination reactions and their reverse dissociation processes was performed. The electronic energy along the reaction pathways was calculated at the G3S(MP2)//B3LYP/6-311+G(3df) level of theory. The respective high pressure rate coefficients obtained at 298 K are 3.2x10-12, 4.3x10-13, 8.5x10-13, 1.1x10-12 cm3 molecule-1 s-1. The first calculated value compares very well with the available experimental one. From the corresponding thermal dissociation rate coefficients, lifetimes of about 170 days, 4 days and 1 minute are predicted for FC(O)OOO(O)CF, FC(O)OOO(O2)SF and FS(O2)OOO(O2)SF.
