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Geometry And Electronic Structure Of V-N(Bz)(M) Complexes, Anil K. Kandalam, B. K. Rao, P. Jena, Ravindra Pandey
Geometry And Electronic Structure Of V-N(Bz)(M) Complexes, Anil K. Kandalam, B. K. Rao, P. Jena, Ravindra Pandey
Physics Publications
First-principles calculations based on the generalized gradient approximation to the density functional theory are performed to explore the global geometries, ground-state spin multiplicities, relative stabilities, and energetics of neutral and anionic Vn(Bz)m (n51 – 3, m51 – 4, with n ,m) complexes. The calculated results show that the Vn(benzene)m complexes clearly prefer sandwich structures to rice-ball structures. The ground-state spin multiplicities of the Vn(benzene)n11 complexes increased linearly with the size of the system (i.e., n). In the anionic complexes, the V(benzene)2 complex is found to be unstable against the autodetachment of the extra electron. The energy difference between adiabatic and …
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 …