dc.creator | Badenes, Maria Paula | |
dc.creator | Tucceri, Maria Eugenia | |
dc.creator | Cobos, Carlos Jorge | |
dc.date.accessioned | 2016-04-12T17:58:59Z | |
dc.date.accessioned | 2018-11-06T12:50:31Z | |
dc.date.available | 2016-04-12T17:58:59Z | |
dc.date.available | 2018-11-06T12:50:31Z | |
dc.date.created | 2016-04-12T17:58:59Z | |
dc.date.issued | 2014-10 | |
dc.identifier | Badenes, Maria Paula; Tucceri, Maria Eugenia; Cobos, Carlos Jorge; 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; Elsevier; Chemical Physics Letters; 616-617; 10-2014; 81-85 | |
dc.identifier | 0009-2614 | |
dc.identifier | http://hdl.handle.net/11336/5158 | |
dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/1870474 | |
dc.description.abstract | 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 3.2 x10−12, 4.3 x10−13, 8.5 x10−13,1.1 x10−12 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 min are predicted for FC(O)OOO(O)CF, FC(O)OOO(O2)SF and FS(O2)OOO(O2)SF. | |
dc.language | eng | |
dc.publisher | Elsevier | |
dc.relation | info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S000926141400877X | |
dc.relation | info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2014.10.024 | |
dc.relation | info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.cplett.2014.10.024 | |
dc.rights | https://creativecommons.org/licenses/by-nc-nd/2.5/ar/ | |
dc.rights | info:eu-repo/semantics/restrictedAccess | |
dc.subject | FC(O)OOO(O)CF | |
dc.subject | FS(O2)OOO(O2)SF | |
dc.subject | FC(O)OOO(O2)SF | |
dc.subject | QUANTUM CHEMICAL CALCULATIONS | |
dc.subject | SACM/CT CALCULATIONS | |
dc.title | 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 | |
dc.type | Artículos de revistas | |
dc.type | Artículos de revistas | |
dc.type | Artículos de revistas | |