A b i n i t i o valence bond calculations of the potential energy surface for H+H2
- 15 November 1975
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 63 (10), 4127-4132
- https://doi.org/10.1063/1.431184
Abstract
Valence bond calculations of the potential energy surface of H+H2 have been done. In all the calculations the hydrogen molecule bond length was kept at 1.4 a0. The isotropic potential V0(r) and the leading anisotropic potential V2(R) were obtained. Our caclulated V0 is in good agreement with the experimentally determined V0 reported by Gengenbach, Hahn, and Toennies. Our calculations predict that the triangular arrangement of H2+H is favored over the linear configuration at long distances of R with alignment to the linear geometry at approximately 3.1 a0. A populaion analysis of our wavefunction is also presented.Keywords
This publication has 27 references indexed in Scilit:
- Inelastic collisions between an atom and a diatomic molecule. II. H+H2 rotational excitationThe Journal of Chemical Physics, 1975
- Theory of distorted-wave Born approximation for reactive scattering of an atom and a diatomic moleculeThe Journal of Chemical Physics, 1974
- Symmetries ofn-electron wave functions under various spatial groupsInternational Journal of Quantum Chemistry, 1974
- Electric dipole moment and energy in H2–H2 and H2–H collisionsThe Journal of Chemical Physics, 1973
- Then-electron problem and matrices representing the symmetric groupsInternational Journal of Quantum Chemistry, 1972
- Rotational Excitation of the (H,) SystemPhysical Review B, 1969
- Pseudonatural Orbitals as a Basis for the Superposition of Configurations. II. Energy Surface for Linear H3The Journal of Chemical Physics, 1968
- The rotational excitation of molecular hydrogenProceedings of the Physical Society, 1967
- Rotational excitation of H2and D2by H impactProceedings of the Physical Society, 1966
- Potential Energy Surface for H3The Journal of Chemical Physics, 1964