An accurate evaluation of the stationary points of the LiFH potential energy surface
- 1 December 1989
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 91 (11) , 7303-7305
- https://doi.org/10.1063/1.457300
Abstract
A new ab initio evaluation of the Li+HF potential energy values at the stationary points of the reaction channel is presented and compared with results of a previous calculation and estimates derived from empirical considerations.Keywords
This publication has 14 references indexed in Scilit:
- A bond-order LiFH potential energy surface for 3D quantum-mechanical calculationsChemical Physics Letters, 1988
- A potential energy surface for the Li+HCl reactionThe Journal of Chemical Physics, 1988
- On the transition state of the Li + Hcl reactionChemical Physics Letters, 1986
- An improvement of the Li+HF PES based on a 3D quasiclassical trajectory testThe Journal of Chemical Physics, 1986
- A fit of the potential energy surface of the LiHF systemMolecular Physics, 1984
- Quasi-classical versus quantum calculations for the collinear Li + FH reactionChemical Physics Letters, 1984
- A quasiclassical trajectory test for a potential energy surface of the Li+HF reactionThe Journal of Chemical Physics, 1982
- Analytical potentials for triatomic moleculesMolecular Physics, 1980
- Study of the reaction dynamics of Li+HF, HCl by the crossed molecular beams methodThe Journal of Chemical Physics, 1980
- Diagrammatic perturbation theory: evaluation of fourth-order energy terms involving quadruply-excited states for closed-shell systemsMolecular Physics, 1978