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A note on the electronic structure of O 2 ?

Authors :
Per E. M. Siegbahn
Knut J. Børve
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