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8 relations: Coulson–Fischer theory, Fock matrix, John Pople, Open shell, Orbital overlap, Roothaan equations, Slater determinant, Spin contamination.
Coulson–Fischer theory
In theoretical chemistry and molecular physics, Coulson–Fischer theory provides a quantum mechanical description of the electronic structure of molecules.
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Fock matrix
In the Hartree–Fock method of quantum mechanics, the Fock matrix is a matrix approximating the single-electron energy operator of a given quantum system in a given set of basis vectors.
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John Pople
Sir John Anthony Pople, (31 October 1925 – 15 March 2004) was a British theoretical chemist who was awarded the Nobel Prize in Chemistry with Walter Kohn in 1998 for his development of computational methods in quantum chemistry.
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Open shell
In the context of atomic orbitals, an open shell is a valence shell which is not completely filled with electrons or that has not given all of its valence electrons through chemical bonds with other atoms or molecules during a chemical reaction.
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Orbital overlap
In chemical bonds, an orbital overlap is the concentration of orbitals on adjacent atoms in the same regions of space.
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Roothaan equations
The Roothaan equations are a representation of the Hartree–Fock equation in a non orthonormal basis set which can be of Gaussian-type or Slater-type.
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Slater determinant
In quantum mechanics, a Slater determinant is an expression that describes the wave function of a multi-fermionic system that satisfies anti-symmetry requirements, and consequently the Pauli principle, by changing sign upon exchange of two electrons (or other fermions).
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Spin contamination
In computational chemistry, spin contamination is the artificial mixing of different electronic spin-states.
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Pople-Nesbet equations, Unrestricted Hartree-Fock.
