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- W2022944069 abstract "The effect of electron correlation on the energy profile of an SN2 gas-phase reaction is studied within Brauman's double-well model. Correlation contributions to the well depth, intrinsic and overall barriers and the heat of reaction are calculated using complete fourth-order MBPT. It is shown that electron correlation plays a significant role during the SN2 process. The well depth and the heat of reaction are quite accurately represented by the second-order contribution, while in barriers the single and triple excitations are very important." @default.
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- W2022944069 title "On the effect of electron correlation in SN2 reactions: OH− + CH3F ⇌ CH3OH + F−" @default.
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- W2022944069 doi "https://doi.org/10.1016/0009-2614(86)80669-8" @default.
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