✍ Scribed by I. Černušák; G.H.F. Diercksen; M. Urban
No coin nor oath required. For personal study only.
The effect of electron correlation on the energy profile of an SR2 gas-phase reaction is studied within Brauman's double-well model. Correlation ~n~~utions to the well depth, intrinsic and overall bar&Is and the heat of reaction are ~lc~~d using complete fourth-order MBPT. It is shown that electron co~e~tion plays a indict role do the SNZ process. The well depth and the heat of reaction are quite accurately represented by the second-order contrfbution, while in barriers the single and tripie excitations are very important.
📜 SIMILAR VOLUMES
Activation barriers of the title reactions are calculated usmg a DZ + P basis set with diffuse p functions on negative ions. In the correlation effects, which are large and negatwe, the importance of single and triple excitations is stressed-The barrier for the reactmn of H-with CH3F is 12. kJ/molc.
A hybrid real space quantum mechanical/molecular mechanical (RS-QM/MM) method has been applied to an ionic S(N)2 reaction (OH- + CH3Cl --> CH3OH + Cl-) in water solution to investigate dynamic solvation effects of the supercritical water (SCW) on the reaction. It has been demonstrated that the appro