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Competition Between Linear And Cyclic Structures In Monochromium Carbide Clusters Crcn- And Crcn (N=2-8): A Photoelectron Spectroscopy And Density Functional Study, Hua-Jin Zhai, Lai-Sheng Wang, P. Jena, G. L. Gutsev, C. W. Bauschlicher Jr.
Competition Between Linear And Cyclic Structures In Monochromium Carbide Clusters Crcn- And Crcn (N=2-8): A Photoelectron Spectroscopy And Density Functional Study, Hua-Jin Zhai, Lai-Sheng Wang, P. Jena, G. L. Gutsev, C. W. Bauschlicher Jr.
Physics Publications
Photoelectron spectroscopy (PES) is combined with density functional theory (DFT) to study the monochromium carbide clusters CrC−n and CrCn (n=2–8). Well-resolved PES spectra were obtained, yielding structural, electronic, and vibrational information about both the anionic and neutral clusters. Experimental evidence was observed for the coexistence of two isomers for CrC−2, CrC−3, CrC−4, and CrC−6. Sharp and well-resolved PES spectra were observed for CrC−n (n=4,6,8), whereas broad spectra were observed for CrC−5 and CrC−7. Extensive DFT calculations using the generalized gradient approximation were carried out for the ground and low-lying excited states of all the CrC−n and CrCn species, as well …
Periodic Table Of 3d-Metal Dimers And Their Ions, G. L. Gutsev, M. D. Mochena, P. Jena, C. W. Bauchlicher Jr., H. Partridge Iii
Periodic Table Of 3d-Metal Dimers And Their Ions, G. L. Gutsev, M. D. Mochena, P. Jena, C. W. Bauchlicher Jr., H. Partridge Iii
Physics Publications
The ground states of the mixed 3d-metal dimers TiV, TiCr, TiMn, TiFe, TiCo, TiNi, TiCu, TiZn, VCr, VMn, VFe, VCo, VNi, VCu, VZn, CrMn, CrFe, CrCo, CrNi, CrCu, CrZn, MnFe, MnCo, MnNi, MnCu, MnZn, FeCo, FeNi, FeCu, FeZn, CoNi, CoCu, CoZn, NiCu, NiZn, and CuZn along with their singly negatively and positively charged ions are assigned based on the results of computations using density functional theory with generalized gradient approximation for the exchange-correlation functional. Except for TiCo and CrMn, our assignment agrees with experiment. Computed spectroscopic constants (re,ωe,Do) are in fair agreement with experiment. The ground-state spin multiplicities of all …