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• W2011000451 abstract "Abstract The H atom abstraction from methane by methyl radical has been studied theoretically on the basis of ab initio MO calculations of the reacting system at the HF/6-31 + G ∗∗ and perturbation theory level. The tunnelling probabilities were calculated by using the time-dependent perturbation theory. The spectroscopic signatures of tunnelling in the form of splittings of the vibrational modes were examined. The analysis used a model potential energy function fitted from ab initio calculated energy points for the interaction between transferred hydrogen and its molecular skeleton (H3C⋯⋯⋯H⋯⋯⋯CH3). This potential energy surface was calibrated by comparing its properties with those from the MP4/6-311G∗∗ calculation. The anharmonic vibrational states for H3CH vibrational mode of the initial (or the final) minimum energy complex in each path were characterized by the corrected vibrational energy levels and a set of linear combination coefficients obtained via perturbation theory. The tunnelling probabilities for two transitions (0 → 0 and 1 → 1) in each path were calculated and were compared with those from Gamow's equation. Applicability of the time-dependent perturbation theory expression and Gamow's equation to the (H3CH…CH3) system was also discussed. The vibrational splitting energies were obtained." @default.
• W2011000451 created "2016-06-24" @default.
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• W2011000451 date "1997-10-01" @default.
• W2011000451 modified "2023-09-22" @default.
• W2011000451 title "Ab initio time-dependent perturbation study of tunnelling effect in the abstraction of hydrogen from methane by methyl radical" @default.
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• W2011000451 doi "https://doi.org/10.1016/s0166-1280(97)00056-0" @default.
• W2011000451 hasPublicationYear "1997" @default.
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