Holger Somnitz

TL;DR: CO production results from prompt secondary fragmentation of the internally excited primary CH3CO* photolysis product with an excess energy of approximately 62.8 kJ mol(-1) and these findings are consistent with a consecutive photochemically induced decomposition model.

TL;DR: In this paper, the enthalpy of formation for the HOSO2 radical with SO2 has been investigated using current theoretical methods, and a very shallow barrier (∼0.5 kJ mol−1) is predicted for the recombination process at T================== ]-= 0 K.

TL;DR: Within the German Tropospheric Research Programme (TFS) numerous kinetic and mechanistic studies on the tropospheric reaction/degradation of the following reactants were carried out as mentioned in this paper.

TL;DR: The structural optimisations made use of conventional electronic structure methods including HF and B3LYP using moderate basis sets up to 6-31+G(d) as well as local and ONIOM methods using 2 or 3 layers which were treated at different levels of theory.

TL;DR: The theoretical framework in which these data are discussed is based on the previous findings that the pressure dependence of the CO yield is a consequence of a stepwise fragmentation mechanism during which acetone decomposes initially into methyl and a vibrationally 'hot' acetyl radical, with the latter being able to decompose promptly into methyl plus CO.