Theoretical study of dissociation and recombination reactions involving methane cation.

What is it about?

Three reactions involving methane cation were studied using multiconfigurational and multi-reference methods. The electronic structure of products and the importance of excited states to dissociation channels were evaluated. The kinetic parameters were evaluated for all reactions in the high pressure limit and in the pressure fall-off.

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Why is it important?

The issue of multiconfigurational character observed in dissociation reactions is discussed carefully. The data obtained in the present study is therefore expected to be useful for testing combustion models. The reactions analyzed here and kinetic parameters derived are expected to be useful for ionospheric models of planets and moons. The rate coefficients in the pressure fall-off region are expected to be of particular use as most processes in the interstellar medium occur at low pressure.