An ab initio study of the ionization of sodium superoxide
- 15 November 1991
- journal article
- letter
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 95 (10) , 7773-7774
- https://doi.org/10.1063/1.461353
Abstract
Structures and frequencies of 1A1 and 3Σ NaO+2 were calculated at the HF/6‐31G level, and energies at the MP4/6‐31G level. Predicted IPs for NaO2 are 8.86 and 7.35 eV, respectively. The barrier to exothermic dissociation of the 3Σ ion to Na++O2 is about 4 kJ mol−1.Keywords
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