orbital valence
3.The linear?muffin?tin orbital method is used to study the electronic?energy?band structure of zinc?blende CdS. Incorporating the 4d states of Cd into the valence band gives substantially the main?valenc?band width, and yields valenc?band features in agreement with the experiment. The calculated equilibrium lattice constant is in accord with measured result.
5.In the present investigation we have derived semiempirical expressions for electrostatic repulsion parameters and valence orbital ionization potentials of lanthanoid atoms and ions, through least square fitting of the results deduced from the most recent spectroscopic data. These expressions can be used to estimate the unknown VOIP and unknown Slater and Racah parameters of various configurations of lahthanoid atoms and ions.
6.Based on the elememtal electronegative,bonding p electron number,the valence electron number,main quantum number of the outermost shele orbital in atom,molecular connectivity indexes(0X and 1X)have been developed for research on the standard enthalpies of formation for 115 ABn compounds in gas state in this paper.
