The physics behind chemistry and the periodic table.

@article{Pyykk2012ThePB,
  title={The physics behind chemistry and the periodic table.},
  author={Pekka Pyykk{\"o}},
  journal={Chemical reviews},
  year={2012},
  volume={112 1},
  pages={
          371-84
        }
}
  • P. Pyykkö
  • Published 2012
  • Physics, Medicine
  • Chemical reviews
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doi.org
133 Citations
Highly Influential Citations
2
Background Citations
8
Methods Citations
4
Results Citations
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133 Citations

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Citation Type

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Fully relativistic study of polyatomic closed shell E121X3 (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian
In this study, all electron relativistic calculations with 4-component Dirac–Coulomb–Breit (DCB), 4-component Dirac–Coulomb (DC), Dyall’s spin-free Dirac–Coulomb (SFDC), exact two-component (X2C) and… Expand
Accurate reproduction of strongly repulsive interatomic potentials
Knowledge of the repulsive behavior of potential energy curves $V(R)$ at $R\to0$ is necessary for understanding and modeling irradiation processes of practical interest. $V(R)$ is in principle… Expand
Essentials of relativistic quantum chemistry.
  • Wenjian Liu
  • Physics, Medicine
  • The Journal of chemical physics
  • 2020
TLDR
The three aspects of electronic structure calculations, i.e., relativity, correlation, and QED, will be highlighted. Expand
Mobility of the Singly-Charged Lanthanide and Actinide Cations: Trends and Perspectives
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The previous theoretical work is extended here to ions of the actinide family with zero electron orbital momentum, and the correlation of ion-neutral interaction potentials and mobility variations with spatial parameters of the electron distributions in the bare ions is explored through the ionic radii concept. Expand
On the Covalent vs. Charge-Shift Nature of the Metal-Metal Bond in Transition Metal Complexes: A Unified Understanding.
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These considerations create a generalized paradigm for M-M bonding in the transition-elements periods, and Pauli repulsion emerges as the factor that unifies CSB over the periods of main-group and transition elements. Expand
QED corrections to the P1/22−P3/22 fine structure in fluorinelike ions: Model Lamb-shift-operator approach
In Li et al. [Phys. Rev. A 98, 020502(R) (2018)] it was claimed that the model-potential computations of the Lamb shift on the $^{2}P_{1/2}\ensuremath{-}^{2}P_{3/2}$ fine structure in fluorinelike… Expand
Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table.
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The analyses and tools described in this review provide guidelines to help NMR spectroscopists and computational chemists estimate the ranges of the NMR shifts for an unknown compound, identify intermediates in catalytic and other processes, analyze conformational aspects and intermolecular interactions, and predict trends in series of compounds throughout the Periodic Table. Expand
Relativistic effects on the aromaticity of E3M3H3 (E = C-Pb; M = N-Bi) benzene analogues.
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The analysis based on the NICSzz computations agrees with that of the MICD, thus supporting both the magnetic behavior and the aromatic character of these compounds. Expand
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