期刊
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
卷 73, 期 11, 页码 1475-1494出版社
INST ORGANIC CHEM AND BIOCHEM
DOI: 10.1135/cccc20081475
关键词
Ab initio calculations; Acetone; Conical intersections; Deactivation mechanisms; Photochemistry; Photolysis; Reaction mechanism; Radicals; Norrish cleavage
资金
- Ministry of Education, Youth and Sports of the Czech Republic [6046137307]
- Czech-American cooperation [ME08086]
- Austrian Science fund [F16 (P18411-N19)]
- WTZ [HR17/2008]
- Ministry of Science, Education and Sport of Croatia [098-0982933-2920]
- COST D37 action [WG0001-06]
- Vienna University Computer [LC512]
Photolysis of acetone upon excitation to the 3s Rydberg excited state has been studied by means of high level ab initio methods. The calculations have been performed on multi-configurational self consistent field (MCSCF) level with a subsequent addition of dynamical correlation both by perturbation theory (CASPT2) and via a configuration interaction expansion up to double excitations (MR-CISD). In addition to the major photoreaction that is well known Norrish type alpha-cleavage, the formation of hydrogen and acetonyl (1-methyloxy or 2-oxopropyl) radical has been discussed. The major question addressed is whether the dynamical processes occur adiabatically on the S-2 surface or diabatically, with non-adiabatic transitions taking place in the course of the reactions.
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