Journal article
Charge transfer transitions of the O2 -Ar and O2 -N2 complexes
KJ Catani, NI Bartlett, MS Scholz, G Muller, PR Taylor, EJ Bieske
Journal of Chemical Physics | AIP Publishing | Published : 2023
DOI: 10.1063/5.0152570
Abstract
Electronic transitions are observed for the O 2 + -Ar and O 2 + -N2 complexes over the 225-350 nm range. The transitions are not associated with recognized electronic band systems of the respective atomic and diatomic constituents (Ar+, Ar, O 2 + , O2, N 2 + , and N2) but rather are due to charge transfer transitions. Onsets of the O 2 + -Ar and O 2 + -N2 band systems occur at 3.68 and 3.62 eV, respectively, corresponding to the difference in the ionization potentials of Ar and O2 (3.69 eV), and N2 and of O2 (3.51 eV), suggesting the band systems arise from intramolecular charge transfer transitions to states correlating with O2 ( X 3 Σ g − ) + Ar+ (2Pu) and O2 ( X 3 Σ g − ) + N 2 + ( X 2 Σ ..
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Awarded by National Computational Infrastructure
Funding Acknowledgements
This research was supported under the Australian Research Council's Discovery Project funding scheme (Project Nos. DP150101427 and DP160100474). The computations were undertaken using resources provided by the NCI National Facility through the National Computational Merit Allocation Scheme supported by the Australian Government.