Localized Orbitals
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Localized molecular orbitals — (LMO) are obtained by unitary transformation upon a set of canonical molecular orbitals (CMO). The transformation usually involves the optimization (either minimization or maximization) of the expectation value of a specific operator. The generic … Wikipedia
Natural bond orbital — In quantum chemistry, a natural bond orbital or NBO is a calculated bonding orbital with maximum electron density. The NBOs are one of a sequence of natural localized orbital sets that include Natural Atomic Orbitals (NAO), Natural Hybrid… … Wikipedia
VSEPR theory — Valence shell electron pair repulsion (VSEPR) theory is a model in chemistry used to predict the shape of individual molecules based upon the extent of electron pair electrostatic repulsion.[1] It is also named Gillespie–Nyholm theory after its… … Wikipedia
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
Ab initio quantum chemistry methods — are computational chemistry methods based on quantum chemistry.[1] The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene.[2][3] The… … Wikipedia
LO — Log Out (Computing » Security) *** London, Ontario (Regional) ** Local Oscillator (Academic & Science » Electronics) ** Leading Order (Governmental » Military) * Lift Off (Governmental » NASA) * Liaison Officer (Governmental » Military) * Lucha… … Abbreviations dictionary
PCILO — [Abk. für engl. perturbative configuration interaction using localized orbitals = Konfigurationszustandsstörung über lokalisierte Bindungsorbitale]: ein bes. zur Konformationsanalyse größerer Moleküle geeignetes semiempirisches… … Universal-Lexikon
Tight binding — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbat … Wikipedia
Exchange interaction — In physics, the exchange interaction is a quantum mechanical effect without classical analog which increases or decreases the expectation value of the energy or distance between two or more identical particles when their wave functions overlap.… … Wikipedia
chemical bonding — ▪ chemistry Introduction any of the interactions that account for the association of atoms into molecules, ions, crystals, and other stable species that make up the familiar substances of the everyday world. When atoms approach one another … Universalium
Atomic orbital — The shapes of the first five atomic orbitals: 1s, 2s, 2px, 2py, and 2pz. The colors show the wave function phase. These are graphs of ψ(x,y,z) functions which depend on the coordinates of one electron. To see the elongated shape of ψ(x,y,z)2… … Wikipedia
