Empirically adjusted and consistent set of EHT valence orbital parameters for all elements of the periodic table
Empirically adjusted and consistent set of EHT valence orbital parameters for all elements of the periodic table
复制标题
周期表中所有元素的经经验调整且一致的 EHT 价轨道参数集
DOI：
10.1088/0965-0393/12/1/003
复制
发表时间：
2004
影响因子：
1.8
通讯作者：
A. Herman
中科院分区：
文献类型：
--
作者：
A. Herman
对原子的哈特里-福克-斯莱特模型进行了修正，对每个原子使用了交换参数αex的单独值。αex的每个值都被调整以重现所考虑的原子的第一电离能的经验值。根据Hartree-Fock-Slate模型和各个交换参数计算了元素周期表中所有元素的期望值、能量和径向函数。给出了元素周期表中所有元素的斯莱特型轨道单ζ价原子轨道指数和能量的一致性集合，适用于轨道相互作用分析。这些指数是通过将RSTO矩与数值经验调整的RHFs结果进行拟合来计算的。在定性上，新参数与Fitzpatrick和Murphy指数以及Mann数值的Hartree-Fock RHF矩和能量值比较接近，但包含一些关联和相对论现象的影响。
The Hartree–Fock–Slater model of atoms has been modified by using individual values of the exchange parameter, αex, for each atom. Each value of αex was adjusted to reproduce the empirical value of the first ionization energy of the atom considered. The expectation values, energies and radial functions for all elements of the periodic table have been evaluated on the basis of the Hartree–Fock–Slater model and individual exchange parameters. A consistent set of Slater type orbital single ζ valence atomic orbital exponents and energies for all elements of the periodic table, suitable for orbital interaction analysis, is presented. These exponents were calculated by fitting the rSTO moments to numerical empirically adjusted rHFS results. Qualitatively, the new parameters compare well with Fitzpatrick and Murphy exponents and Mann numerical Hartree–Fock rHF moments and energy values but contain some influence of correlation and relativistic phenomena.