Quantum chemical computations predict that compression of the methane dimer to an inter-nuclear separation lower than 2 Å facilitates a concerted coupling and dissociation of C-H bonds of the molecules to form ethane/ethylene. In this bimolecular, concerted mechanism, ethane formation is accompanied by production of H radicals from each methane moiety that may further abstract hydrogen atoms to lead to ethylene formation. Alternatively, transformation to ethane and ethylene proceeds via stepwise molecular hydrogen elimination, with the first eliminated hydrogen molecule originating from one of the methane moieties, accompanied by an intermolecular hydrogen transfer, and the second originating from both methyl groups.

量子化学计算预测，将甲烷二聚体压缩至低于2Å的核间距，将促进分子CH键的协同偶联和解离，从而形成乙烷/乙烯。在这种双分子协调的机理中，乙烷的形成伴随有从每个甲烷部分产生的H基团，该H基团可进一步提取氢原子以导致乙烯的形成。或者，通过逐步的分子氢消除进行向乙烷和乙烯的转化，其中第一个消除的氢分子源自一个甲烷部分，伴随分子间氢转移，第二个源自两个甲基。