Abstract
Quantum mechanical cross-sections for the collinear S N2 reactions Cl −+ CH 3 Cl ′ → ClCH 3+ Cl ′− and Cl −+ CH 3 Br → ClCH 3+ Br − have been calculated within the time-independent hyperspherical coordinate approach employing two-dimensional CCSD(T) potential energy surfaces. Compared to the results obtained from the potentials of Hase and co-workers, the recent cross-sections show several different features. However, the cross-sections calculated using the CCSD(T) potential energy surface for Cl −+CH 3Br do not explain the experimentally observed independence of the rate constant on initial CH 3Br temperature.
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