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Intracule

An intracule is a quantum mechanical mathematical function for the two electron density which depends not upon the absolute values of position or… Expand
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Computational chemistryComputational science
Density functional theoryElectronic structureQuantum mechanics

Papers overview

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Review
2011
Review
2011
Intracule Functional Theory
Density functional theory (DFT) has become the most popular by far of the panoply of methods in quantum chemistry and the reason… Expand
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2004
2004
Wigner intracule for the Kellner helium‐like ions
The Kellner wavefunction for a helium-like ion is the Hartree-Fock solution wherein the orbital is a Slater-type function with… Expand
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2003
2003
Computation of molecular Hartree-Fock Wigner intracules
The computation of molecular Wigner intracules from Hartree–Fock wave functions using Gaussian basis functions is described. The… Expand
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2002
2002
Electron-pair uncertainty relationships and the intracule-extracule isomorphism
Electron-pair uncertainty relationships of generalized Heisenberg type in quantum mechanics are formulated. They express… Expand
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2002
2002
Computation and analysis of molecular Hartree—Fock momentum intracules
An efficient general algorithm for the computation of molecular momentum intracule densities from Hartree-Fock wavefunctions… Expand
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2000
2000
The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions
The contributions of the correlated and uncorrelated components of the electron-pair density to atomic and molecular intracule I… Expand
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2000
2000
Interpretation of Molecular Intracule and Extracule Density Distributions in Terms of Valence Bond Structures: Two-Electron Systems and Processes
The topological features of molecular intracule and extracule densities and their Laplacian distributions computed at the HF and… Expand
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1999
1999
Computation of Coulomb and exchange radial intracule densities
The computation of the Coulomb and exchange components Ju and Ku , respectively, of the Hartree-Fock radial intracule density… Expand
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1997
1997
The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules
A topological analysis of intracule and extracule densities and their Laplacians computed within the Hartree-Fock approximation… Expand
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1995
1995
Electron intracule densities with correct electron coalescence cusps from Hiller--Sucher--Feinberg-type identities
Identities for the electron intracule density I(R) in atoms and molecules are derived within the Hiller–Sucher–Feinberg (HSF… Expand
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