However, an implication of Hubbard parameter (U) considerably affected the electronic structure and therefore bands got shifted with 100% polarization at Fermi level which increases the efficiency of spintronics. Under the effect of U, spin-up configuration showed semiconducting nature with 0.21eV that...
Optimized Co2+(Td)–O–Fe3+(Oh) electronic states in a spinel electrocatalyst for highly efficient oxygen evolution reaction performanceElectronic configuration is crucial for enhancing the catalytic activities of spinels for the oxygen ... X Gao,J Liu,Y Sun,... - 《Inorganic Chemistry Frontiers...
The potential energy function of the 1 1Σ+u excited state of CO2, which lies around 11 eV above the electronic ground state, has been investigated by ab initio multiconfiguration self-consistent field calculations. It has been found that this state exhibits two minima on one-dimensional cuts ...
Topology of conical/surface intersections among five low-lying electronic states of CO_2: Multireference configuration interaction calculations Multi-reference configuration interaction with single and double excitation method has been utilized to calculate the potential energy surfaces of the five... B Zho...
A new and elaborate set of high-level ab initio bound-state computations has been undertaken to obtain the various low-lying excited electronic states of doubly charged CO2+ ion, using the multireference single and double excitations configuration interaction (MRDCI) method. The characteristics and ...
Glue and animal glue manufacture, etc., are used to convey the pressure into the gas of flammable liquid, the configuration of standard gas, special mixed gas and so on. The application of electron level carbon dioxide in half Oxidation, diffusion and chemical vapor deposition in the manufacture...
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...
Configuration interaction calculations of low‐lying electronic states of O2,O2+, and O22+ Beebe N H F,Thulstrup E W,Andersen A.Configuration interaction calculations of low-lyingelectronic states of O2,O2+and O22+. The Journal of Chemical ......
Each octahedrally coordinated cobalt ion is forced into a low-spin electron configuration by the anionic oxo and carboxylato ligands, and a fractional electron hole is localized on each metal center in a Co 3dxz,yz-based molecular orbital for this essentially [Co+3.1254O4] system. Comparing ...
The geometric configuration of type I is found to be the most stable state for both of these alloys as delineated in Fig. 2 through three different types. The structure is optimized in three phases, i.e., spin-polarized (Ferromagnetic FM), non-spin-polarized (non-magnetic NM) and anti-...