Improved infinite order sudden cross sections for the Li+HF reaction
- 15 December 1988
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 89 (12), 7238-7241
- https://doi.org/10.1063/1.455303
Abstract
Reactivity of the Li+HF system has been calculated by adapting a light–heavy–light infinite order sudden computational scheme. The improvement of the numerical procedure as well as the restructuring of the computational code for use on supercomputers has allowed a successful extended comparison of calculated vs measured cross sections.Keywords
This publication has 26 references indexed in Scilit:
- Molecular beam study of steric effects in the reaction potassium + hydrogen fluoride (v = 1, j = 2) .fwdarw. potassium fluoride + hydrogen atomThe Journal of Physical Chemistry, 1987
- Quantum dynamics of the three-dimensional Li+HF reaction: The bending corrected rotating nonlinear modelThe Journal of Chemical Physics, 1987
- An improvement of the Li+HF PES based on a 3D quasiclassical trajectory testThe Journal of Chemical Physics, 1986
- A quasiclassical trajectory test for a potential energy surface of the Li+HF reactionThe Journal of Chemical Physics, 1982
- The infinite-order-sudden method for light–heavy–light reactions: Application to D+HCl→DCl+HThe Journal of Chemical Physics, 1982
- Effect of reagent rotation on the cross section for the reaction lithium + hydrogen fluoride .fwdarw. lithium fluoride + hydrogenJournal of the American Chemical Society, 1982
- New quantum-dynamical approximation for light-heavy-light chemical reactions in three dimensions theoryMolecular Physics, 1981
- Study of the reaction dynamics of Li+HF, HCl by the crossed molecular beams methodThe Journal of Chemical Physics, 1980
- Simulation of the Effects of Translational and Vibrational Energy on H and D Atom Reactions with HCI and DCIBerichte der Bunsengesellschaft für physikalische Chemie, 1977
- Hermitian quantum equations for scattering in reaction coordinatesThe Journal of Chemical Physics, 1976