Quantum Theory of Molecules and Solids

@inproceedings{Slater1951QuantumTO,
  title={Quantum Theory of Molecules and Solids},
  author={John Clarke . Slater},
  year={1951}
}
First Principles Studies of Carbon Based Molecular Materials
The aim of this thesis was to investigate carbon based molecular materials at first principles levels. Special attention has been paid to simulations of X-ray spectroscopies, including near edge
First principles modeling of soft X-ray spectroscopy of complex systems
The electronic structures of complex systems have been studied by theoretical calculations of soft x-ray spectroscopies like x-ray photoelectron spectroscopy, near edge x-ray absorption fine struct
1 6 M ar 2 00 1 Pressure formulas for liquid metals and plasmas based on the density-functional theory
Abstract. At first, pressure formulas for the electrons under the external potential produced by fixed nuclei are derived both in the surface integral and volume integral forms concerning an
2 2 M ar 2 00 1 Pressure formulas for liquid metals and plasmas based on the density-functional theory
Abstract. At first, pressure formulas for the electrons under the external potential produced by fixed nuclei are derived both in the surface integral and volume integral forms concerning an
the orbital radius is the quantum-mechanical distance calculated from the nucleus to the corresponding main maximum of the radial distribution function of the electron density for the ground state of the atom
In work results of computer modeling of parameters of an electron shell of atom such as orbital radiuses and constants of shielding are presented. It is shown that for atoms with completely filled
COMPUTER MODELING OF PARAMETERS OF THE ELECTRONIC SHELL OF THE ATOM
Аbstract In work results of computer modeling of parameters of an electron shell of atom such as orbital radiuses and constants of shielding are presented. It is shown that for atoms with completely
Ehrenfest Approach to the Adiabatic Invariants and Calculation of the Intervals of Time Entering the Energy Emission Process in Simple Quantum Systems
  • S. Olszewski
  • Physics
    Journal of Quantum Information Science
  • 2020
In the first step, the Ehrenfest reasoning concerning the adiabatic invariance of the angular orbital momentum is applied to the electron motion in the hydrogen atom. It is demonstrated that the time
Chemical causes of metal nobleness.
  • K. P. Kepp
  • Chemistry
    Chemphyschem : a European journal of chemical physics and physical chemistry
  • 2020
TLDR
It is suggested that gold is the most noble metal in existence, not because of d-band properties of the solid state, but because gold's electronegativity is closest to that of oxygen, producing weaker polar covalent bonding.
Activating Bonds : Rational Design of Iron-Based Catalysts for Cross-Coupling
TLDR
Activation strain analyses in conjunction with quantitative molecular orbital theory trace these trends to the rigidity and bonding capability of the various C–X bonds, model catalysts and ligands.
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