Pregled bibliografske jedinice broj: 166065
CASSCF/CASPT2 study of mechanism and kinetics of the gas-phase ozone additions to ethene, fluoroethene and chloroethene
CASSCF/CASPT2 study of mechanism and kinetics of the gas-phase ozone additions to ethene, fluoroethene and chloroethene // "Molecular Quantum Mechanics – ; The No-Nonsense Path to Progress” ; - International Conference in Honor of Prof. N. Handy / Clary, D.C ; Colwell, S.M. ; Schaefer, H.F. (ur.).
Cambridge: Cambridge University Press, 2004. (poster, nije recenziran, sažetak, znanstveni)
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Naslov
CASSCF/CASPT2 study of mechanism and kinetics of the gas-phase ozone additions to ethene, fluoroethene and chloroethene
Autori
Ljubić, Ivan ; Sabljić, Aleksandar
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
"Molecular Quantum Mechanics – ; The No-Nonsense Path to Progress” ; - International Conference in Honor of Prof. N. Handy
/ Clary, D.C ; Colwell, S.M. ; Schaefer, H.F. - Cambridge : Cambridge University Press, 2004
Skup
"Molecular Quantum Mechanics – ; The No-Nonsense Path to Progress” ;
Mjesto i datum
Cambridge, Ujedinjeno Kraljevstvo, 24.07.2004. - 29.07.2004
Vrsta sudjelovanja
Poster
Vrsta recenzije
Nije recenziran
Ključne riječi
quantum chemistry; CASSCF; CASPT2; multireference methods; ozone; ethene; fluoroethene; chloroethene; mechanism; kinetics
Sažetak
A comprehensive CASSCF/CASPT2 study into the reaction mechanism and kinetics of the gas-phase ozone addition to ethene, fluoroethene and chloroethene is presented. All of the molecular species along the three complex reaction paths were optimized at the multicofigurational CASSCF/cc-pVTZ level, always utilizing the appropriate flexible enough active spaces. The calculated electronic energies were further refined at the multireferent CASPT2/cc-pVTZ level with the optimized CASSCF wave functions taken as the zeroth order. The Arrhenius kinetic parameters calculated in terms of the conventional transition state theory are in a very good agreement with the experimental parameters. On basis of these studies, as well as the CASPT2 study of the ground state equlibrium geometry, harmonic frequencies and anharmonic force field of the ozone molecule, it is shown that the performance of the relatively inexpensive CASSCF/CASPT2 treatment is entirely comparable to some much more demanding treatments which had been used previously in studying ozone and ozonolyses.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
