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Electronic Structure Of Chromium Oxides, Cron- And Cron (N=1-5) From Photoelectron Spectroscopy And Density Functional Theory Calculations, G. L. Gutsev, P. Jena, Hua-Jin Zhai, Lai-Sheng Wang

Physics Publications

The electronic structure of CrO−n and CrOn (n=1–5) was investigated using anion photoelectron spectroscopy and density functional theory. Photoelectron spectra of CrO−n were obtained at several photon energies and yielded electron affinities, vibrational and electronic structure information about the neutral CrOn species. Density functional theory calculations were carried out for both the neutrals and anions and were used to interpret the experimental spectra. Several low-lying electronic states of CrO were observed and assigned from photodetachment of the CrO− ground state(6∑+) and an excited state (4∏), which is only 0.1 eV higher. The main spectral features of CrO−2 were interpreted based …