Symmetry-invariant reaction-path potentials
- 1 June 1991
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 94 (11) , 7084-7097
- https://doi.org/10.1063/1.460242
Abstract
A general method is presented for constructing a molecular potential‐energy surface, based on a reaction path, which is invariant to operations of the complete nuclear permutation inversion group. The method is illustrated with a number of examples, including an approximate potential for NH+3+D2 which allows both abstraction and exchange reactions.Keywords
This publication has 11 references indexed in Scilit:
- Scaling the reaction path potentialThe Journal of Chemical Physics, 1990
- Determination of the intrinsic reaction coordinate: Comparison of gradient and local quadratic approximation methodsThe Journal of Chemical Physics, 1988
- Vibrational and translational energy effects in the abstraction and exchange reactions of NH+3 with D2The Journal of Chemical Physics, 1987
- Vibrationally state-selected reactions of ammonia ions. I. NH+3(v)+D2The Journal of Chemical Physics, 1986
- Internal energy effects in ion-molecule reactions: ammonia(1+) + molecular deuteriumThe Journal of Physical Chemistry, 1986
- Third-body-assisted, binary ion—molecule reactions. The reaction NH+3 + H2 → NH+4 + HChemical Physics Letters, 1985
- The general analytic expression for S4‐symmetry‐invariant potential functions of tetra‐atomic homonuclear moleculesInternational Journal of Quantum Chemistry, 1985
- Choosing points in potential energy surfaces for fitting polynomial functions: application of permutational symmetryChemical Physics Letters, 1981
- Reaction path Hamiltonian for polyatomic moleculesThe Journal of Chemical Physics, 1980
- Formulation of the reaction coordinateThe Journal of Physical Chemistry, 1970