Potential energy curves of dioxygen anion species, O- 2 and O2- 2

Hiroshi Nakatsuji, Hiromi Nakai

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

The bondings and the potential energy curves of the ground states of the dioxygen anion species, O- 2(2Πg) and O2- 2(1Σ+ g) are studied by the single and double excitation configuration interaction (SD-CI) and the symmetry adapted cluster (SAC)/SAC-CI methods. For O- 2, the spectroscopic constants calculated by the SD-CI and SAC-CI methods are in reasonable agreement with experiment. For O2- 2, we have found a metastable state in the potential curve, for which the SD-CI calculation gives an equilibrium distance of 1.64 Å and vibrational frequency of 615 cm-1, and the SAC/SAC-CI calculation gives 1.67 Å and 545 cm-1, respectively. The free O- 2 and O2- 2 molecules are compared with the superoxide and peroxide species adsorbed on an Ag surface, respectively.

Original languageEnglish
Pages (from-to)339-345
Number of pages7
JournalChemical Physics Letters
Volume197
Issue number4-5
DOIs
Publication statusPublished - 1992 Sep 18
Externally publishedYes

Fingerprint

Potential energy
Anions
potential energy
Oxygen
anions
Peroxides
configuration interaction
symmetry
Vibrational spectra
curves
Superoxides
Ground state
Molecules
excitation
inorganic peroxides
peroxides
metastable state
Experiments
ground state
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Potential energy curves of dioxygen anion species, O- 2 and O2- 2 . / Nakatsuji, Hiroshi; Nakai, Hiromi.

In: Chemical Physics Letters, Vol. 197, No. 4-5, 18.09.1992, p. 339-345.

Research output: Contribution to journalArticle

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