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The intrinsic reaction coordinate. An a b i n i t i o calculation for HNC→HCN and H−+CH4→CH4+H−
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−.
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Cited by
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Philip, V., Harris, J., Adams, R., Nguyen, D., Spiers, J., Baudry, J., Howell, E. E., & Hinde, R. J. (2011) · Biochemistry · doi:10.1021/bi200066k · Cited by 109
Metadata
- Authors
- Ishida, K., Morokuma, K., & Komornicki, A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1977-03-01
- Volume
- 66
- Issue
- 5
- Pages
- 2153-2156
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2055468061
- Cited by
- 888
- References
- 0
- FWCI
- 7.71
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: The intrinsic reaction coordinate. An a b i n i t i o calculation for HNC→HCN and H−+CH4→CH4+H−. https://app.cochat.ai/papers/10.1063/1.434152
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- Ishida, K., Morokuma, K., & Komornicki, A. (1977). The intrinsic reaction coordinate. An a b i n i t i o calculation for HNC→HCN and H−+CH4→CH4+H−. The Journal of Chemical Physics. https://doi.org/10.1063/1.434152
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