The Ce core-level XPS spectra point to a stable trivalent configuration of Ce atoms in Ce5Rh4Sn10, consistently with both the magnetic susceptibility data and the results of computational structure optimization. The band structure calculations confirm a magnetic ground state with significant magnetic...
Configuration interaction calculations have been carried out on electronic states of the CsLi molecule and the CsLi + cation. Adiabatic potential energy, spectroscopic constants, dipole moments, and vibrational levels are presented for the lowest states of 1,3 Σ + , 1,3 Π, and 1,3 Δ symme...
Electron affinity of Ce and electronic states ofCe− Relativistic energy-consistent small-core lanthanide pseudopotential multireference configuration-interaction (MRCI) studies yield 15 bound states for Ce... X Cao,M Dolg - 《Physical Review A》 被引量: 14发表: 2004年 Direct calculation of elec...
The influence of the electronic configuration of FeII on the efficiency of EuIII FeII energy-transfer processes is discussed together with its consequence ... C Edder,C Piguet,Jean‐Claude G. Bünzli,... - 《Chemistry》 被引量: 43发表: 2015年 A Family of Four-Coordinate Iron(II) Complex...
Energy-level calculations for the 5f(2)6d(1) configuration of U3+ in CS2NaYCl(6) single crystals Energy levels and the 5f(3 ->)5f(2)6d(t(2g))(1) transition intensities of U3+ in Cs2NaYCl6 were calculated using a theoretical model for nf(N) energy level... M Karbowiak - 《Che...
The electronic configuration of the electronic ground and low-lying doublet excited states of neutral metal dihalides BrMCl (M = Cu, Ag, Au) has been inves... M Atsumi,R Lindh,L González,... - 《Physical Chemistry Chemical Physics Pccp》 被引量: 3发表: 2013年 Electronic Structure Analys...
The electronic structure of some transition metal alloys The view is taken that the electronic configuration of a solute atom is roughly similar to the configuration found in the pure non-transition metal: it follows that no partially filled d orbitals are expected at solute sites. Use of... ...
Spectroscopic methods combined with density functional calculations are used to develop a detailed bonding description of the μ4-sulfide bridged tetranuclear CuZ cluster in N2O reductase. The ground state of CuZ has the 1CuII/3CuI configuration. The single electron hole dominantly resides on one Cu...
Crystal field splitting of the 4f 5d electronic configuration of Pr3+ ions in wide band gap fluoride dielectric crystals. Sarantopoulou E;Kollia Z;Cefalas A C.Crystal field splitting of the 4f5d electronic configuration of Pr3+ ions in wide band gap fluoride dielectric ... Sarantopoulou,E....
Electronic structure of the group V tetramers (P4Bi4) Complete active space multiconfiguration self‐consistent field (CAS‐MCSCF) followed by multireference configuration interaction (MRCI) and relativistic c... H Zhang,K Balasubramanian - 《Journal of Chemical Physics》 被引量: 96发表: 1992年 ...