Theoretical Study of Oxygen Atom (^1D) Insertion into Methane(Physical,Chemical)

概要

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Ab initio molecular orbital configuration interaction calculations were carried out on the intrinsic reaction coordinate (IRC) path of the reaction CH_4+O(^1D)→CH_3OH. The oxygen atom (^1D) approaches methane along the C_3 rotational axis of C_<3v> symmetry on the lowest potential energy path of the ground state. The ground state and four kinds of excited states of methanol originate from CH_4+O(^1D). The reaction system of CH_4+O(^1S) generates a higher excited state than those from GH_4+O(^1D). It was confirmed that the ground state function along the IRC path can be approximately expressed by the Hartree Fock function near the saddle point. The increase of antibonding σ^* character with the C-O bond formation is the origin of the elevation of energies and the splitting of the five excited states.
公益社団法人日本薬学会の論文
1987-03-25