The SCF-Xα-SW molecular orbital calculations were carried out on the modelcompounds of binuclear and trinuclear gold(Ⅰ)using starting potential of Au atom and the Watson sphere.The energy level order of the frontier...The SCF-Xα-SW molecular orbital calculations were carried out on the modelcompounds of binuclear and trinuclear gold(Ⅰ)using starting potential of Au atom and the Watson sphere.The energy level order of the frontier orbital of a binuclear gold model compound is in agreement with the experimental result.The calculated ionization potential of the binuclear model compound is consistent well with the photoelectron spectrum of Au (Me)(PMe_3).The metal-metal interactions are discussed.The calculated electronic absorption spectra of binuclear and trinuclear gold(Ⅰ)are basically in agreement with experimental results.展开更多
In the ZrO_2-based ceramic systems doped with different oxides (Y_(2)O_3, MgO and Al_(2)O_3), the behaviors of electronic and ionic conductivity have been investigated by the quantum chemical SCF-X_α-SW method. The r...In the ZrO_2-based ceramic systems doped with different oxides (Y_(2)O_3, MgO and Al_(2)O_3), the behaviors of electronic and ionic conductivity have been investigated by the quantum chemical SCF-X_α-SW method. The results of the electronic energy spectra and local state density of atoms show that, for the ZrO_2 system doped with Al_2O_3, the energy gap near the Fermi energy level becomes smaller, which implies that the electronic conductivity increases. Since the binding energy between Al and O atoms is increased, the energy for oxygen vacancy migrating is enhanced and the ionic conductivity decreases. In the M_xO_y-doped ZrO_2 systems, due to the doping effect of Al_2O_3, MgO and Y_2O_3, the ionic conductivity increases successively, and the electronic conductivity decreases successively. The cal- culation results are in agreement with that of references and experience.展开更多
Electronic structures of REBaCuO (RE=La, Pr, Nd, Sm, Gd, Dy, Ho and Er)systems were calculated by means of SCF-Xα -SW methods. Results show that there is an inner-orbitcoupling for these oxide superconductor systems....Electronic structures of REBaCuO (RE=La, Pr, Nd, Sm, Gd, Dy, Ho and Er)systems were calculated by means of SCF-Xα -SW methods. Results show that there is an inner-orbitcoupling for these oxide superconductor systems. The inner-orbit coupling was resulted from theinteraction of two electronic orbits of RE 5p and O 2s, since they have similar energy state levelsand relatively larger orbital electronic clouds. Compared with experimental facts, it is also foundthat the overlap in space between the two orbits has a similar tendency to T_c and the number ofenrolling electrons has a close relation to J_c, therefore, the influence of inner-orbit coupling onsuperconductivity could not be overlooked.展开更多
文摘The SCF-Xα-SW molecular orbital calculations were carried out on the modelcompounds of binuclear and trinuclear gold(Ⅰ)using starting potential of Au atom and the Watson sphere.The energy level order of the frontier orbital of a binuclear gold model compound is in agreement with the experimental result.The calculated ionization potential of the binuclear model compound is consistent well with the photoelectron spectrum of Au (Me)(PMe_3).The metal-metal interactions are discussed.The calculated electronic absorption spectra of binuclear and trinuclear gold(Ⅰ)are basically in agreement with experimental results.
文摘In the ZrO_2-based ceramic systems doped with different oxides (Y_(2)O_3, MgO and Al_(2)O_3), the behaviors of electronic and ionic conductivity have been investigated by the quantum chemical SCF-X_α-SW method. The results of the electronic energy spectra and local state density of atoms show that, for the ZrO_2 system doped with Al_2O_3, the energy gap near the Fermi energy level becomes smaller, which implies that the electronic conductivity increases. Since the binding energy between Al and O atoms is increased, the energy for oxygen vacancy migrating is enhanced and the ionic conductivity decreases. In the M_xO_y-doped ZrO_2 systems, due to the doping effect of Al_2O_3, MgO and Y_2O_3, the ionic conductivity increases successively, and the electronic conductivity decreases successively. The cal- culation results are in agreement with that of references and experience.
文摘Electronic structures of REBaCuO (RE=La, Pr, Nd, Sm, Gd, Dy, Ho and Er)systems were calculated by means of SCF-Xα -SW methods. Results show that there is an inner-orbitcoupling for these oxide superconductor systems. The inner-orbit coupling was resulted from theinteraction of two electronic orbits of RE 5p and O 2s, since they have similar energy state levelsand relatively larger orbital electronic clouds. Compared with experimental facts, it is also foundthat the overlap in space between the two orbits has a similar tendency to T_c and the number ofenrolling electrons has a close relation to J_c, therefore, the influence of inner-orbit coupling onsuperconductivity could not be overlooked.
