Energy of H3+ and H3 by the Method of Molecular Orbitals
- 1 May 1948
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 16 (5) , 502-504
- https://doi.org/10.1063/1.1746924
Abstract
A calculation of the energies of H3+ and H3 using MO's approximated as linear combinations of 1 S hydrogenic orbitals is made. The energy of H3+ is found to be −139 kcal. in good agreement with previous calculations and with the prediction of the crude MO method. The energy of H3, however, is higher than the energy of three separated H atoms in disagreement with experiment and the prediction of the crude MO method. The poor form of the second MO is blamed for the discrepancy, different effective nuclear charges being needed for the two MO's, or for different nuclei.Keywords
This publication has 5 references indexed in Scilit:
- Part I.—Homogeneous thermal reaction of hydrocarbons. The structure and energies of some hydrocarbon moleculesTransactions of the Faraday Society, 1939
- Calculations of the Lower Excited Levels of BenzeneThe Journal of Chemical Physics, 1938
- I. Calculation of Energy of H3 MoleculeThe Journal of Chemical Physics, 1936
- Experiments on heavy hydrogen - V—The elementary reactions of light and heavy hydrogen. The thermal conversion of ortho-deuterium and the interaction of hydrogen and deuteriumProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1935
- The Quantum Theory of ValenceReviews of Modern Physics, 1935