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| - Direct ab Initio Dynamics Studies of the Hydrogen Abstraction Reactions of HydrogenAtom with Fluoromethanes
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| - A direct ab initio dynamics study on the gas-phase reactions of atomic hydrogen with different fluoromethaneshas been carried out. The thermal rate constants were calculated using canonical variational transition state(CVT) theory augmented by multidimensional semiclassical zero and small curvature tunneling approximations.The potential energy surfaces for the reactions were calculated using hybrid density functional theory, namely,Becke's half-and-half (BH) nonlocal exchange and the Lee−Yang−Parr (LYP) nonlocal correlation functionalsusing the cc-pVDZ basis set. The reaction energies and barrier heights were improved by single-point energycalculations along the minimum energy path (MEP) at the spin-projected fourth order Moller−Plessetperturbation theory (PMP4) using the cc-pVTZ basis set. The calculated forward and reverse thermal rateconstants are in the good agreement with the experimental data. The electronic effects of fluorine substitutionon the rate of this class of reactions are examined.
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