Applying calculation method in alloy design should be an important tendency due to its characters of inexpensive cost, high efficiency and prediction. DOS calculations of AuSn, AsSn and SbSn Sn- based alloys have ...Applying calculation method in alloy design should be an important tendency due to its characters of inexpensive cost, high efficiency and prediction. DOS calculations of AuSn, AsSn and SbSn Sn- based alloys have been investigated by employing DV - Xa method, in which different cluster models were adopted to calculate electron structure.It is proved that some regulations must be taken into ac- count in order to carry out alloy design calculation successfully,which are described in this paper in detail.展开更多
Application of multiple scattered-wave X_α method with overlapping atomic-sphere to ionization potentials is reported for benzene, pyridine, pyrazine, pyrrole and imidazole. The calculated results show that the orbit...Application of multiple scattered-wave X_α method with overlapping atomic-sphere to ionization potentials is reported for benzene, pyridine, pyrazine, pyrrole and imidazole. The calculated results show that the orbital charges in the intersphere region are non-negative and the energy levels get improvements in orderings.展开更多
By extending the usual DV-X<sub>α</sub> calculation and applying Bird’s ligand-field theory, wepresent a theoretical method for calculating d-d ligand-field spectra of transition-metal com-plexes. Compar...By extending the usual DV-X<sub>α</sub> calculation and applying Bird’s ligand-field theory, wepresent a theoretical method for calculating d-d ligand-field spectra of transition-metal com-plexes. Comparison between the calculated d-d ligand-field spectrum and the experimental （orother theoretical） results of cluster （CrF<sub>6</sub>）<sup>3-</sup> shows that this method is convenient and ef-fective.展开更多
文摘Applying calculation method in alloy design should be an important tendency due to its characters of inexpensive cost, high efficiency and prediction. DOS calculations of AuSn, AsSn and SbSn Sn- based alloys have been investigated by employing DV - Xa method, in which different cluster models were adopted to calculate electron structure.It is proved that some regulations must be taken into ac- count in order to carry out alloy design calculation successfully,which are described in this paper in detail.
文摘Application of multiple scattered-wave X_α method with overlapping atomic-sphere to ionization potentials is reported for benzene, pyridine, pyrazine, pyrrole and imidazole. The calculated results show that the orbital charges in the intersphere region are non-negative and the energy levels get improvements in orderings.
基金Project supported by the National Natural Science Foundation of China.
文摘By extending the usual DV-X<sub>α</sub> calculation and applying Bird’s ligand-field theory, wepresent a theoretical method for calculating d-d ligand-field spectra of transition-metal com-plexes. Comparison between the calculated d-d ligand-field spectrum and the experimental （orother theoretical） results of cluster （CrF<sub>6</sub>）<sup>3-</sup> shows that this method is convenient and ef-fective.
