electron affinitiesground stateFinite-element multiconfiguration Hartree-Fock calculations are reported for the 4s 3d S ground and the 4s 3d D and 4s 3d 4p P excited states of Mn, and for the low-lying 4s 3d D
For the element scandium (Z = 21), its ground state configuration is based on argon, [Ar]3d14s2, while the element yttrium (Z = 39) has an electron configuration based on krypton [Kr]4d15s2 [7]. One of the leading optical characteristics of RE is the presence of very close ...
The chemical substitution of a transition metal (M) is an effective method to improve the functionality of materials. In order to design the highly functional materials, we first have to know the local structure and electronic state around the substitute
eyhfweacicttahtlchMualtnat.thedescehsatragteesdaelnso- Turning to the simulation of the valence-to-core XES it is important to note that our DFT calculations provide a realistic description of the electronic ground state, while the photoionization process involved in XES creates an excited state...
Electron configuration[Ne]3s23p6 e-'s per energy level2, 8, 8 Oxidation states (Oxide)0 (unknown) Crystal structurecubic face centered Physical properties State of mattergas (nonmagnetic) Melting point83.8 K ("308.7 °F) Boiling point87.3 K ("302.4 °F) ...
A finite-element groundwater flow model was developed for the expanding Dareh-Zar open pit mine in southern Iran, to simulate groundwater inflow into the e
Nevertheless, kinetically permitted, all the HEAs evolve toward the ground state (even the pioneering Cantor HEA17 is no exception). Thus, the partially ordered system is actually the norm for single-phase HEA solutions. In this context, Fig. 1e represents a microstructure at the other end ...
In fact, light stimulation of DGC activity was barely affected by the exchange of effectors; however, the thermal relaxation to the Pr ground state showed pronounced changes. This indicates that molecular interactions at the DGC dimer interface contribute to the stability of the photoactivated state....
Due to the difficulty to describe the oxygen molecule with high-spin ground state, the free energy of the O2 molecule was derived according to: $${{G}}_{{\mathrm{O}}^{2}}\left( {\mathrm{g}} \right) = 2G_{{\mathrm{H}_{2}{\mathrm{O}}}\left( l \right) - 2G_{{\mathrm{...
In general, “surface doping” of TM atoms results in a magnetic ground state. The net magnetic moment increases with increasing level of doping. At low coverage, the SiNWs may acquire half-metallic behavior, which means that they are insulators for one spin direction, but show metallic ...