Extended diatomics in molecules calculations
- 1 July 1973
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 59 (1) , 47-55
- https://doi.org/10.1063/1.1679830
Abstract
The diatomics in molecules method of estimating polyatomic energy surfaces is extended to include valence bond configuration interaction. The results are applied to H3, using a basis of covalent and ionic functions. The method is found to be stable to the addition of the ionic functions, but it is found to be necessary to assume that the overlap between orbitals centered on different atoms vanishes.Keywords
This publication has 11 references indexed in Scilit:
- Use of the method of diatomics-in-molecules in fitting ab initio potential surfaces:the system HeH+2Chemical Physics Letters, 1972
- Ion-molecule reactions of the rare gases with hydrogen. Part 1.—Diatomics-in-molecules potential energy surface for ArH+2Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1972
- Pseudonatural Orbitals as a Basis for the Superposition of Configurations. II. Energy Surface for Linear H3The Journal of Chemical Physics, 1968
- Potential-Energy Surface for H3The Journal of Chemical Physics, 1968
- Electronic Eigenenergies of the Hydrogen Molecular IonPublished by Elsevier ,1968
- Resonant States of H2−The Journal of Chemical Physics, 1967
- Potential-Energy Curves for the X 1Σg+, b3Σu+, and C 1Πu States of the Hydrogen MoleculeThe Journal of Chemical Physics, 1965
- Comment on the Activation Energy for the H +H2 ReactionThe Journal of Chemical Physics, 1964
- A Method of Diatomics in Molecules. II. H and H3+1Journal of the American Chemical Society, 1963
- A Method of Diatomics in Molecules. I. General Theory and Application to H2OJournal of the American Chemical Society, 1963