Mechanism of the Reaction H2+D2→2HD. A Simple Molecular Orbital Description
- 1 September 1970
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 53 (5) , 1623-1627
- https://doi.org/10.1063/1.1674234
Abstract
A bimolecular mechanism is proposed for the exchange reaction based on simple molecular orbital calculations, qualitative molecular orgital pictures, and symmetry arguments. The mechanism assumes a broadside collision of one molecule with another, followed by rearrangement.
Keywords
This publication has 21 references indexed in Scilit:
- Theoretical Study of the Potential Surface for the H4 System by Double-Zeta Configuration-Interaction CalculationsThe Journal of Chemical Physics, 1969
- Ab Initio Calculations on the H2+D2=2HD Four-Center Exchange Reaction. I. Elements of the Reaction SurfaceThe Journal of Chemical Physics, 1969
- Molecular Schrödinger Equation. IX. Square and Rectangular States of H4 and the Molecular Ions H43+ and H42+The Journal of Chemical Physics, 1969
- Transition State for the Hydrogen–Iodine and the Hydrogen Exchange ReactionsThe Journal of Chemical Physics, 1968
- Method of Diatomics-in-Molecules. IX. Ground and Excited States of H4 and the H2,H2 Bimolecular Exchange ReactionThe Journal of Chemical Physics, 1968
- Pseudonatural Orbitals as a Basis for the Superposition of Configurations. II. Energy Surface for Linear H3The Journal of Chemical Physics, 1968
- Ab Initio Studies of Small Molecules Using 1s Gaussian Basis Functions. III. LCGTO SCF MO Wavefunctions of the Three- and Four-Electron Systems He2+, He2, and Linear H3, H4+, H4The Journal of Chemical Physics, 1968
- Geometry and Binding Energy of He3+The Journal of Chemical Physics, 1968
- Configuration-Interaction Study of the Linear H3 SystemThe Journal of Chemical Physics, 1968
- Configuration-Interaction Study of the Ground State of the H3+ MoleculeThe Journal of Chemical Physics, 1964