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Molecular orbital theory Hartree-Fock self-consistent field approximation

The formal analysis of the mathematics required incorporating the linear combination of atomic orbitals molecular orbital approximation into the self-consistent field method was a major step in the development of modem Hartree-Fock-Slater theory. Independently, Hall (57) and Roothaan (58) worked out the appropriate equations in 1951. Then, Clement (8,9,63) applied the procedure to calculate the electronic structures of many of the atoms in the Periodic Table using linear combinations of Slater orbitals. Nowadays linear combinations of Gaussian functions are the standard approximations in modem LCAO-MO theory, but the Clement atomic calculations for helium are recognized to be very instructive examples to illustrate the fundamentals of this theory (67-69). [Pg.167]

In the linear combination of atomic orbitals (LCAO) approximation of the molecular orbital, the energy of the overlap electron density between the atomic orbitals Xu and Xv due to attraction by the core. See Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field Relativistic Effective Core Potential Techniques for Molecules Containing Very Heavy Atoms Transition Metal Chemistry and Transition Metals Applications. [Pg.2508]


See other pages where Molecular orbital theory Hartree-Fock self-consistent field approximation is mentioned: [Pg.146]    [Pg.224]    [Pg.370]    [Pg.85]    [Pg.168]    [Pg.30]    [Pg.75]    [Pg.219]    [Pg.12]    [Pg.3]    [Pg.261]    [Pg.339]    [Pg.407]    [Pg.407]    [Pg.317]   
See also in sourсe #XX -- [ Pg.122 ]




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Approximate theory

Hartree approximation

Hartree field

Hartree self-consistent-field

Hartree theory

Hartree-Fock approximation

Hartree-Fock approximation self-consistency

Hartree-Fock molecular orbital theory

Hartree-Fock molecular orbitals

Hartree-Fock orbital

Hartree-Fock self-consistent field orbitals

Hartree-Fock theory

Hartree-Fock theory approximation

Molecular Orbitals Theory

Molecular approximations

Molecular field theory

Molecular orbit theory

Molecular orbital fields

Molecular orbital theory

Molecular orbital theory approximate

Molecular orbitals self-consistent fields

Orbital approximate theories

Orbital approximation

Orbitals Hartree-Fock

Orbitals approximation

Self consistent field orbitals

Self-Consistent Field

Self-consistency approximation

Self-consistent approximation

Self-consistent field molecular

Self-consistent field theory

Self-consistent theory

Self-consisting fields

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