Near Hartree–Fock calculation of the H+H2 potential energy surface
- 15 March 1982
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 76 (6) , 3119-3122
- https://doi.org/10.1063/1.443354
Abstract
The SCF potential energy surface for H+H2 is reported for atom–molecule distances R in the range 2.5–6.0a0 and diatomic bond lengths r between 1.2a0 and 1.6a0. The leading harmonic components V0(R, r) and V2(R, r) are obtained. The SCF energies are estimated to be within 2 meV of the Hartree–Fock limit, while the error in V0 is estimated to range from 0 to 7 meV, due mainly to the neglect of higher harmonic components.Keywords
This publication has 12 references indexed in Scilit:
- On the isotropic and leading anisotropic terms of the H-H2 potential energy surfaceChemical Physics Letters, 1981
- An accurate three-dimensional potential energy surface for H3The Journal of Chemical Physics, 1978
- Erratum: A simple theoretical model for the van der Waals potential at intermediate distances. I. Spherically symmetric potentialsThe Journal of Chemical Physics, 1977
- A simple theoretical model for the van der Waals potential at intermediate distances. I. Spherically symmetric potentialsThe Journal of Chemical Physics, 1977
- H + H2: Potential‐Energy Surfaces and Elastic and Inelastic ScatteringAdvances in Chemical Physics, 1977
- A b i n i t i o valence bond calculations of the potential energy surface for H+H2The Journal of Chemical Physics, 1975
- Inelastic collisions between an atom and a diatomic molecule. II. H+H2 rotational excitationThe Journal of Chemical Physics, 1975
- On the anisotropy of the H2–H potential energy surfaceThe Journal of Chemical Physics, 1975
- Gaussian-Type Functions for Polyatomic Systems. IThe Journal of Chemical Physics, 1965
- Accurate Electronic Wave Functions for theMoleculeReviews of Modern Physics, 1960