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应用最近发展的价键组态相互作用 ( VBCI)方法计算了 SN2反应 X-l +CH3 Xr→ Xl CH3 +X-r ( Xl=Xr=F,Cl,Br,I)的反应能垒和价键相关参数 .计算结果表明 ,VBCI能垒与采用分子轨道理论的 CCSD( T)方法计算的能垒相一致 .讨论了 SN2反应的反应参数 .
The energy barrier and valence bond-related parameters of SN2 reaction Xl + CH3 Xr → Xl CH3 + Xr (Xl = Xr = F, Cl, Br, I) were calculated using the recently developed valence bond configuration interaction (VBCI) method. The calculated results show that the VBCI energy barrier is consistent with the energy barrier calculated by the CCSD (T) method using molecular orbital theory, and the reaction parameters of the SN2 reaction are discussed.