On the basis of considering the size of considering the size of the coordination atoms and their valence shell electronic structure,we proposed the repulsion model between the valence shell electrons of the coordination atoms and the d electrons of the centre atom to elucidate the places of the ligands in the spectronchemical order.
The electronegativity χ CL is proportional to the average of TAE, AAE, divided by Σ n i , the number of atomic valence shell electrons. χ CL =0.1813AAE=0.1813TAE/Σ n i =0.1813(Σ n iE i +EA)/Σ n i . Further, the atomic valence orbital electronegativity can be also obtained from TAE of an atom.
Regarding 0 VEI, 1VEI,total ionization energy of valence shell electrons n iE i and total valence shell electrons n i as fundamental parameters,the electronegativity of element can be defined as follows: X N =0.444067+1.190653(1-1.32775/n i) ( 0VEI)-3.154675( 1VEI)+0.134591(n iE i/ n i).
Electroaffinity or electronegativity X LL is approximately proportional to the average ionization energy B , the total ionization energy U divided by the number of atomic valence shell electrons N , due to its vecy small electron affinity E .
For atoms of a certain row of the periodic system, this quality appears to depend not only on the number of basis functions used in the calculations, as is usually accepted, but also on the number of valence shell electrons of the various atoms.
The molecules BeH2, Be2H4 and Be3H6 are investigated by means of ab initio calculations including the electron correlation of the valence shell electrons.
The crystal structure of (C5H7S2)2 ((SbCl3)2S) has been determined by the heavy atom method and refined by full matrix least squares technique on CAD-4 diffractometer to R=0.067. The space group is C2/c with a=14.531(2), b=11.265(2), c=15.364(3)A. β=112.72(1) and 2=4. The result shows that the crystal is ionic,consisting of a planar five-membered ring (C5H7S2)+ cation and a((SbCl3)2S)2- anion. In the anion, each Sb atom makes use of foursp3d hybrid orbitals to combine with three Cl atoms and a bridging S at...
In order to study the alternations of properties in d~(10)electronic config- uration metal ions,we heve introduced turnning scale parameter,which is used to represent the potential energy of valence shell electrons.These para- meters with the effective nuclear charge Z*and atomic radii of metals rm have been calculated and some correlative phonomenon may be explained.The result is likely to be reasonable.
为了解释 d~(10)离子性质具有同族交替的现象,本文拟定以离子的有效核电荷 z 对金属原子半径 rm 之比,来表征价层电子位能函数.此参量 z~*/rm 定义为“拐标”。用拐标对 Z 作图时可得到同族交替变化的山形曲线。推测这种电子位能的山形变化是由于 d 或 f 轨道径向分布的拖尾所引起的。按此所得的结论同重原子的相对论效应完全一致。
The Carbon KLL Auger yields from CH4, CH3Cl, CHCl2F and CF4 have bees measured for 4He+ bombardment in the incident energy range of 0.8-2.0 MeV.The yields are seen to vary significantly with the chemical environments with variations greater than30% between CH4 and CHCl2F,CF4 yields. The variation seem to be reproducible by two scaling laws, that based op the inelastic scattering of Auger electrons by the various molecular components and that uses the effective numberof valence-shell ele...