- LCAO theory
- теория ЛКАО
English-russian dictionary of physics. 2013.
LCAO theory
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Molecular orbital theory — In chemistry, molecular orbital (MO) theory is a method for determining molecular structure in which electrons are not assigned to individual bonds between atoms, but are treated as moving under the influence of the nuclei in the whole… … Wikipedia
Density functional theory — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbation theory … Wikipedia
Møller–Plesset perturbation theory — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbation th … Wikipedia
Modern valence bond theory — is the term used to describe applications of valence bond theory with computer programs that are competitive in accuracy and economy with programs for the Hartree Fock method and other molecular orbital based methods. The latter methods dominated … Wikipedia
Tight binding — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbat … Wikipedia
Molecular orbital — See also: Molecular orbital theory In chemistry, a molecular orbital (or MO) is a mathematical function describing the wave like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such… … Wikipedia
Chemical bond — A chemical bond is an attraction between atoms that allows the formation of chemical substances that contain two or more atoms. The bond is caused by the electromagnetic force attraction between opposite charges, either between electrons and… … Wikipedia
Crystal (software) — For other uses, see Crystal (disambiguation). CRYSTAL is a quantum chemistry ab initio program, designed primarily for calculations on crystals (3 dimensions), slabs (2 dimensions) and polymers (1 dimension) using translational symmetry, but it… … Wikipedia
Computational chemistry — is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of… … Wikipedia
Hückel method — The Hückel method or Hückel molecular orbital method (HMO) proposed by Erich Hückel in 1930, is a very simple linear combination of atomic orbitals molecular orbitals (LCAO MO) method for the determination of energies of molecular orbitals of pi… … Wikipedia
Quantenchemie — Quạn|ten|che|mie 〈[ çe ] f. 19; unz.〉 Teilgebiet der theoret. Chemie, bei dem die Methoden der Quantenmechanik auf chemische Problemstellungen angewandt werden * * * Quạn|ten|che|mie: Teilgebiet der theoretischen Chemie, das sich mit der… … Universal-Lexikon
