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A note on the electronic structure of O 2 ?
- Source :
- Theoretica Chimica Acta. 77:409-413
- Publication Year :
- 1990
- Publisher :
- Springer Science and Business Media LLC, 1990.
-
Abstract
- The electronic spectrum of O2− is reinvestigated using CASSCF and CI methods. In particular, a previously noted curious flattening of theA2Πu curve has been studied in detail. The present analysis disagrees with the previous one where this flattening was found to be a result of an avoided curve crossing between a valence and a Rydberg state of O2−. A simple procedure is suggested to determine whether a wavefunction is of real Rydberg character or if the bound character of the state is just an artefact of the calculation.
Details
- ISSN :
- 14322234 and 00405744
- Volume :
- 77
- Database :
- OpenAIRE
- Journal :
- Theoretica Chimica Acta
- Accession number :
- edsair.doi...........f325ab0af33db6ff92286d20606de643
- Full Text :
- https://doi.org/10.1007/bf01374531