Covalent radii from ionization energies of isoelectronic series
نویسنده
چکیده
Article history: Received 5 December 2013 In final form 24 January 2014 Available online 1 February 2014 Slater’s covalent radii agree nicely with experiment when the effective principal quantum number and the screening constant for the outermost electron are taken from fits of the hydrogen-like energy level expression to ionization energies in isoelectronic series. This establishes a simple connection between the two prominent periodic properties of atoms, namely, their radius and (effective) ionization energy. 2014 Elsevier B.V. All rights reserved.
منابع مشابه
Derivation of ionization energy and electron affinity equations using chemical hardness and absolute electronegativity in isoelectronic series
Chemical hardness () and absolute electronegativity () have important applications in chemistry. Inthe conceptual Density Functional theory (DFT), these concepts has been associated with electronicenergy and the relationship with ionization energy (I) and electron affinity (A) of these concepts hasbeen given. In this study, graphical method was used in order to see the relationship with the ato...
متن کاملMethods of Calculating Ionization Energies of Multielectron (Five or More) Isoelectronic Atomic Ions
We have previously used simple empirical equations to reproduce the literature values of the ionization energies of isoelectronic sequences of up to four electrons which gave very good agreement. We reproduce here a kinetic energy expression with corrections for relativity and Lamb shift effects which give excellent agreement with the literature values. These equations become more complex as th...
متن کاملPredicting new, simple inorganic species by quantum chemical calculations: some successes.
A combination of ab initio calculations with the isoelectronic principle and chemical intuition is a useful way to predict new species. Some experimentally verified examples are (1) the transition-metal hydrides, MH(n) (n = 4-12), (2) new members of the multiply-bonded 2nd- or 3rd-period species A≡B, A=B=C, A=B=C=D or A≡B-C≡D, and A=B=C=D=E classes, the last-mentioned class including the cation...
متن کاملCovalent radii revisited.
A new set of covalent atomic radii has been deduced from crystallographic data for most of the elements with atomic numbers up to 96. The proposed radii show a well behaved periodic dependence that allows us to interpolate a few radii for elements for which structural data is lacking, notably the noble gases. The proposed set of radii therefore fills most of the gaps and solves some inconsisten...
متن کاملHigh-Density Limit of Two-Electron Systems: Results from the Extended Overhauser Approach.
The "extended Overhauser model" [Overhauser, A. W. Can. J. Phys. 1995, 73, 683] for the calculation of the spherically and system-averaged pair density (APD) has been recently combined with the Kohn-Sham equations to yield realistic APD and correlation energies. In this work we test this approach in the high-density (weakly correlated) limit of the He isoelectronic series and of the Hooke's ato...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2014