Abstract
Abstract The decomposition mechanisms were studied for ionized species of ethane and propane in the low-energy region by using an ab initio molecular orbital method. Calculations show that rather complex fragmentation processes may occur in addition to a simple cleavage of C–C and C–H bonds. In order to examine the possibility of an elimination of H2 or CH4 from the radical cation of saturated hydrocarbons, the potential energy curves were calculated for both 1,1- and 1,2-eliminations. An energy barrier of 1,2-elimination was estimated to be small, but a 1,1-elimination can also possibly occur. It was also found that a single C–H bond scission of the parent radical cation may occur with the same order of energy for the H2 loss. The present results are qualitatively in a good agreement with the experiments.
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