Use of an improved ion–solvent potential‐energy function to calculate the reaction rate and α‐deuterium and microsolvation kinetic isotope effects for the gas‐phase SN2 reaction of Cl−(H2O) with CH3Cl
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.463698
Reference81 articles.
1. Effect of nonequilibrium solvation on chemical reaction rates. Variational transition-state-theory studies of the microsolvated reaction Cl-(H2O)n + CH3Cl
2. Solvent and secondary kinetic isotope effects for the microhydrated SN2 reaction of Cl-(H2O)n with CH3Cl
3. Direct dynamics calculations with NDDO (neglect of diatomic differential overlap) molecular orbital theory with specific reaction parameters
4. Molecular modeling of solvation. Cl−(D2O)
5. Potential energy surfaces for polyatomic reaction dynamics
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