An ab initio study of the ionization of sodium superoxide

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Article on an ab initio study of the ionization of sodium superoxide.

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2 p.

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Marshall, Paul November 15, 1991.

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Article on an ab initio study of the ionization of sodium superoxide.

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2 p.

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Abstract: Structures and frequencies of 1 A 1 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.

Copyright © 1991 American Institute of Physics. The following article appeared in the Journal of Chemical Physics, 95:10, http://dx.doi.org/10.1063/1.461353.

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  • Journal of Chemical Physics, 1991, College Park: American Institute of Physics, 7773-7774

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  • Publication Title: Journal of Chemical Physics
  • Volume: 95
  • Issue: 10
  • Page Start: 7773
  • Page End: 7774
  • Pages: 2
  • Peer Reviewed: Yes

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  • November 15, 1991

Submitted Date

  • July 15, 1991

Accepted Date

  • August 2, 1991

Added to The UNT Digital Library

  • Aug. 20, 2015, 9:49 p.m.

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Marshall, Paul. An ab initio study of the ionization of sodium superoxide, article, November 15, 1991; [College Park, Maryland]. (https://digital.library.unt.edu/ark:/67531/metadc699771/: accessed May 21, 2019), University of North Texas Libraries, Digital Library, https://digital.library.unt.edu; crediting UNT College of Arts and Sciences.