Accurate three-dimensional quantum scattering calculations for F+H2→HF+H
- 1 April 1988
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 88 (7), 4549-4550
- https://doi.org/10.1063/1.453763
Abstract
A new approach for carrying out quantum scattering calculations for the fluorine and hydrogen reaction is reported. The method is based on Miller’s formulation of reactive scattering ( ref.1 ), and uses the S−matrix version of the Kohn variational principle (ref.2).(AIP)Keywords
This publication has 12 references indexed in Scilit:
- Variational basis-set calculations of accurate quantum mechanical reaction probabilitiesThe Journal of Physical Chemistry, 1987
- New method for quantum reactive scattering, with applications to the 3-D H+H2 reactionChemical Physics Letters, 1987
- A new basis set method for quantum scattering calculationsThe Journal of Chemical Physics, 1987
- Quantum mechanical reactive scattering via exchange kernels: comparison of grid versus basis set expansion of the exchange interactionChemical Physics, 1986
- On distributed Gaussian bases for simple model multidimensional vibrational problemsThe Journal of Chemical Physics, 1986
- Quantum mechanical reactive scattering via exchange kernels: Infinite order exchange on a gridThe Journal of Chemical Physics, 1985
- Quantum resonance structure in the three-dimensional F + H2 reactionChemical Physics Letters, 1979
- The reaction of F + H2? HF + H. A case study in reaction dynamicsFaraday Discussions of the Chemical Society, 1977
- Classical Dynamics of the Reaction of Fluorine Atoms with Hydrogen Molecules. II. Dependence on the Potential Energy SurfaceThe Journal of Chemical Physics, 1972
- Coupled Equations and the Minimum Principle for Collisions of an Atom and a Diatomic Molecule, Including RearrangementsThe Journal of Chemical Physics, 1969