The intrinsic reaction coordinate. An a b i n i t i o calculation for HNC→HCN and H−+CH4→CH4+H−
- 1 March 1977
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 66 (5), 2153-2156
- https://doi.org/10.1063/1.434152
Abstract
A practical method of calculating the intrinsic reaction coordinate starting at a saddle point is proposed. The method has been used in combination with the analytical evaluation of the energy gradient for the calculation of the reaction coordinate on an ab initio potential energy surface. The reaction coordinates are obtained for the HNC to HCN isomerization and the SN2 exchange reaction involving H−+CH4→CH4+H−.Keywords
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