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
Reaction coordinateSN2 reactionSaddle pointPotential energy surfaceIsomerizationAb initioCoordinate systemComputational chemistryChemistryPotential energyEnergy profilePhysicsPhysical chemistryEnergy (signal processing)Atomic physicsQuantum mechanicsStereochemistryMathematicsGeometry
Affiliated Institutions
Related Publications
Force decomposition analysis along reaction coordinate
An ab initio method for the calculation and analysis of force along the intrinsic reaction coordinate (IRC) is proposed. The force is expressed as a sum of chemically meaningful...
Reaction path Hamiltonian: Tunneling effects in the unimolecular isomerization HNC→HCN
The reaction path Hamiltonian model recently formulated by Miller, Handy, and Adams [J. Chem. Phys. 72, 99 (1980)] is applied to the unimolecular isomerization HNC→HCN. The reac...
Substitution effect on formaldehyde photochemistry. Potential surface characteristics of HFCO
The potential energy surface for the lowest singlet states for fluoroformaldehyde HFCO is calculated. The geometries of the reactant HFCO, the elimination products HF+CO and the...
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
The problem of determining which activated (and slow) transitions can occur from a given initial state at a finite temperature is addressed. In the harmonic approximation to tra...
Energy and energy derivatives for molecular solutes: Perspectives of application to hybrid quantum and molecular methods
We examine the state of the art of the solvation procedure called the polarizable continuum model (PCM), focusing our attention on the basic properties: energy of the solute, so...
Publication Info
- Year
- 1977
- Type
- article
- Volume
- 66
- Issue
- 5
- Pages
- 2153-2156
- Citations
- 852
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
852
OpenAlex
Cite This
Kazuhiro Ishida,
Keiji Morokuma,
Andrew Komornicki
(1977).
The intrinsic reaction coordinate. An <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> calculation for HNC→HCN and H−+CH4→CH4+H−.
The Journal of Chemical Physics
, 66
(5)
, 2153-2156.
https://doi.org/10.1063/1.434152
Identifiers
- DOI
- 10.1063/1.434152