Modified Atomic Orbital Method. II. The Electronic Structure of the Oxygen Molecule
- 1 December 1956
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 25 (6) , 1098-1101
- https://doi.org/10.1063/1.1743157
Abstract
A modified form of the nonempirical atomic orbital method, shown previously to be considerably successful in calculating the electronic energy levels of the ethylene molecule, is now applied to the computation of the lower excited π-electron levels of the oxygen molecule. The results of the calculation are again satisfactory in that they are almost as good as those obtained by the semiempirical methods of Moffitt and of Fumi and Parr.Keywords
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