SCHEDULED MAINTENANCE
Potential energy surfaces for the reaction CH2+ H2→ CH4
Abstract
Approximate ab-initio potential surfaces have been obtained for the reaction CH2+ H2→CH4, with CH2 both in its lowest singlet and lowest triplet states. The surfaces have been studied mainly for configurations of symmetry C2v, but the occurrence of orbital crossing indicates that the transition states have lower symmetry than this. The calculations show that the insertion of triplet methylene into H2 to give the lowest triplet-state of methane (calculated to have a square planar structure) is energetically unfavourable by approximately 300 kJ/mol, and there is probably a small barrier to the reverse reaction. The insertion of 1CH2 into H2 is found to be energetically favourable with little or no activation barrier when the system is allowed to distort from C2v structures.
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