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Quantum Theory of Atomic Structure
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The article was published on 1960-01-01 and is currently open access. It has received 1185 citations till now. The article focuses on the topics: Quantum dynamics & Relativistic quantum chemistry.read more
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The zero order regular approximation for relativistic effects: the effect of spin-orbit coupling in closed shell molecules.
TL;DR: In this paper, the effect of spin-orbit coupling on properties of closed shell molecules was calculated using the zero-order regular approximation to the Dirac equation. But the results were obtained using density functionals including density gradient corrections, and close agreement with experiment is obtained for the calculated molecular properties of a number of heavy element diatomic molecules.
Journal ArticleDOI
Approximate Self‐Consistent Molecular‐Orbital Theory. V. Intermediate Neglect of Differential Overlap
TL;DR: The Intermediate Neglect of Differential Overlap (INDO) method proposed in this article is an improvement over the CNDO method, in that atomic term-level splittings and unpaired spin distributions are better accommodated.
Book ChapterDOI
Effects of Electron-Electron and Electron-Phonon Interactions on the One-Electron States of Solids
Lars Hedin,Stig Lundqvist +1 more
TL;DR: In this article, the crystal potential of the Fermi liquid is discussed and the potential from the ion cores as well as from the valence electrons, and schemes that incorporate essential exchange and correlation effects for the electrons are discussed.
Journal ArticleDOI
Theory for the Forces between Closed‐Shell Atoms and Molecules
Roy G. Gordon,Yung Sik Kim +1 more
TL;DR: In this paper, a simple model is presented for calculating the forces between closed-shell atoms and molecules in the regions both of the attractive well and of the repulsive wall at shorter distances.
Journal ArticleDOI
Energy-adjusted pseudopotentials for the rare earth elements
TL;DR: In this paper, nonrelativistic and quasirelativistic energy-adjusted pseudopotentials and optimized (7s6p5d)/[5s4p3d]-GTO valence basis sets for use in molecular calculations for fixed f-subconfigurations of the rare earth elements, La through Lu, have been generated.