A suggested periodic table up to Z≤ 172, based on Dirac-Fock calculations on atoms and ions.

  title={A suggested periodic table up to Z≤ 172, based on Dirac-Fock calculations on atoms and ions.},
  author={P. Pyykk{\"o}},
  journal={Physical chemistry chemical physics : PCCP},
  volume={13 1},
  • P. Pyykkö
  • Published 2011
  • Chemistry, Medicine
  • Physical chemistry chemical physics : PCCP
Extended Average Level (EAL) Dirac-Fock calculations on atoms and ions agree with earlier work in that a rough shell-filling order for the elements 119-172 is 8s < 5g≤ 8p(1/2) < 6f < 7d < 9s < 9p(1/2) < 8p(3/2). The present Periodic Table develops further that of Fricke, Greiner and Waber [Theor. Chim. Acta 1971, 21, 235] by formally assigning the elements 121-164 to (nlj) slots on the basis of the electron configurations of their ions. Simple estimates are made for likely maximum oxidation… Expand
Polarized Gaussian basis sets from one-electron ions.
  • S. Lehtola
  • Physics, Mathematics
  • The Journal of chemical physics
  • 2020
The feasibility of the one-electron approach to basis sets suitable for electronic structure calculations is demonstrated and the accuracy of the polarized basis sets is demonstrated by calculations on a small set of molecules by comparison to fully numerical reference values, which show that chemical accuracy can be reached even for challenging cases such as SF6. Expand
Understanding the Uniqueness of 2p Elements in Periodic Tables
A comprehensive physical explanation of the 2p AO is presented in terms of kinetic radial and angular, as well as potential nuclear‐attraction and electron‐screening effects, paving the way for future physical explanations of the 3d, 4f, and 5g cases. Expand
The highest limiting Z in the extended periodic table
The problem of finding the highest limiting Z in the extended periodic table is discussed. The upper limit suggested by the atomic many body theory at Z=172 may be reached much earlier due toExpand
Are MCDF calculations 101% correct in the super-heavy elements range?
We explore QED and many-body effects in super-heavy elements up to Z = 173 using the multiconfiguration Dirac–Fock method. We study the effect of going beyond the average level approximation on theExpand
4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra
Abstract A prolapse-free basis set for Eka-Actinium (E121, Z = 121), numerical atomic calculations on E121, spectroscopic constants and accurate analytical form for the potential energy curve ofExpand
Electronic structure theory of the superheavy elements
Abstract High-accuracy calculations of atomic properties of the superheavy elements (SHE) up to element 122 are reviewed. The properties discussed include ionization potentials, electron affinitiesExpand
Electronic structure of element 123
We compare the energies of different electronic configurations to determine the ground state of element 123 using a relativistic coupled cluster approach. We consider some predictions by others andExpand
An essay on periodic tables
Abstract After a compact history of the PT, from Döbereiner’s triads to the theoretical predictions up to element 172, a number of particular issues is discussed: Why may Z = 172 be a limit forExpand
Conversion coefficients for superheavy elements
Abstract In this paper, we report on internal conversion coefficients for Z = 111 to Z = 126 superheavy elements obtained from relativistic Dirac–Fock calculations. The effect of the atomic vacancyExpand
Accurate potential energy curves for the group 12 dimers Zn2, Cd2, and Hg2
Potential energy curves of the electronic ground states of the group 12 dimers Zn2 and Cd2 were computed at the CCSD(T) level of theory, including full triple corrections $$\Updelta$$T in theExpand


Electronic configurations and the periodic table for superheavy elements
The periodicity of the chemical properties of elements is associated with the repetition of the configurations of valence electrons with respect to the quantum number l , which dictates the angularExpand
Dirac-Fock One-Centre Calculations Part 8. The 1Σ States of ScH, YH, LaH, AcH, TmH, LuH and LrH
Dirac-Fock one-centre expansion calculations are reported for the title molecules. The calculated bond lengths of YH, LaH and LuH are about 5% above experiment. The calculated force constants for YHExpand
Relativistic Dirac-Fock expectation values for atoms with Z = 1 to Z = 120
Abstract Numerical relativistic Dirac-Fock calculations for the average energy of the LS ground-state configuration of neutral atoms with Z = 1 to Z = 120 are presented. For open-shell systems aExpand
Ionization Potentials and Radii of Atoms and Ions of Element 105 (unnilpentium) and Ions of Tantalum Derived from Multiconfiguration Dirac-Fock Calculations
Multiconfiguration relativistic Dirac-Fock (MCDF) values were calculated for the first five ionization potentials of element 105 (unnilpentium) and of the other group 5b elements (V, Nb, and Ta).Expand
Studies in multiconfiguration Dirac–Fock theory. Part 3.—Interpretation of the electronic structure of neutral and ionized states of uranium
Single manifold multiconfiguration Dirac–Fock calculations (average level) have been performed on the lowest manifolds, 5ƒ3 6d 7s2, 5ƒ3 6d2 7s(J= 6), in neutral atomic uranium and in the lowestExpand
Transition energies of mercury and ekamercury (element 112) by the relativistic coupled-cluster method.
  • Eliav, Kaldor, Ishikawa
  • Physics, Medicine
  • Physical review. A, Atomic, molecular, and optical physics
  • 1995
The relativistic coupled-cluster method is used to calculate ionization potentials and excitation energies of Hg and element 112, as well as their mono- and dications, and no bound states were found for the anions of the two atoms. Expand
A note on nodal structures, partial screening, and periodic trends among alkali metals and alkaline earths
The first ionization potential of Na is close to that of Li but much larger than that of K. Similar trends were noted for the electronegativities or for the calculated atomic charges in partiallyExpand
Relativistically parameterized extended Hückel calculations. IX: An iterative version with applications to some xenon, thorium and uranium compounds
Abstract A charge-consistent version of the relativistic extended Huckel method REX is presented. The diagonal matrix elements are corrected for occupations of individual orbitals on the same atomExpand
Some solved problems of the periodic system of chemical elements
Basic questions on the periodic system (PS) of chemical elements are still under discussion. Several common misconceptions will be resolved. The word "chemical element" comprises more than twoExpand
The continuation of the periodic table up to Z = 172. The chemistry of superheavy elements
The chemical elements up toZ = 172 are calculated with a relativistic Hartree-Fock-Slater program taking into account the effect of the extended nucleus. Predictions of the binding energies, theExpand