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Dissociation of benzene dication [C6H6]2+: exploring the potential energy surface
Smriti Anand1, H Bernhard Schlegel
1Department of Chemistry and Institute for Scientific Computing, Wayne State University, Detroit, Michigan 48202, USA.
Abstract:
The singlet potential energy surface for the dissociation of benzene dication has been explored, and its three major dissociation channels have been studied: C6H6(2+) --> C3H3(+) + C3H3(+), C4H3(+) + C2H3(+), and C5H3(+) + CH3(+). The calculated energetics suggest that the products will be formed with considerable translational energy because of the Coulomb repulsion between the charged fragments. The calculated energy release in the three channels shows a qualitative agreement with the experimentally observed kinetic energy release. The formation of certain intermediates is found to be common to the three dissociation channels.
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