Abstract
Ab initio molecular orbital configuration interaction calculations were carried out on the intrinsic reaction coordinate (IRC) path of the reaction CH4+ O (1D) →CH3OH. The oxygen atom (1D) approaches methane along the C3 rotational axis of C3v, symmetry on the lowest potential energy path of the ground state. The ground state and four kinds of excited states of methanol originate from CH4+ O (1D). The reaction system of CH4+ O (1S) generates a higher excited state than those from CH4+ 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 δ character with the C-O bond formation is the origin of the elevation of energies and the splitting of the five excited states.
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