Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 2 of 2
Full-Text Articles in Physics
Electronic Structure And Chemical Bonding Of 3d-Metal Dimers Scx, X=Sc-Zn, G. L. Gutsev, P. Jena, B. K. Rao, S. N. Khanna
Electronic Structure And Chemical Bonding Of 3d-Metal Dimers Scx, X=Sc-Zn, G. L. Gutsev, P. Jena, B. K. Rao, S. N. Khanna
Physics Publications
The electronic and geometrical structures of the ground and excited states of the homonuclear Sc2, mixed ScTi, ScV, ScCr, ScMn, ScFe, ScCo, ScNi, ScCu, and ScZn 3d-metal dimers and their anions have been calculated using the density functional theory with generalized gradient approximation for the exchange-correlation potential. The ground states of the neutral dimers are found to be 5Σ−u (Sc2), 6Σ+ (ScTi), 7Σ+ (ScV), 4Σ+ (ScCr), 3Σ+ (ScMn), 2Δ(ScFe), 1Σ+ (ScCo), 2Σ+ (ScNi), 3Δ(ScCu), and 4Σ+ (ScZn). A natural bond analysis reveals an antiferrimagnetic spin coupling in the ground states of ScCr, ScMn, and ScFe. This is due to the …
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
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 …