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- Localized_molecular_orbitals abstract "Localized molecular orbitals are molecular orbitals which are concentrated in a limited spatial region of a molecule, for example a specific bond or a lone pair on a specific atom. They can be used to relate molecular orbital calculations to simple bonding theories, and also to speed up post-Hartree–Fock electronic structure calculations by taking advantage of the local nature of electron correlation.Standard ab initio quantum chemistry methods lead to delocalized orbitals that, in general, extend over an entire molecule and have the symmetry of the molecule. Localized orbitals may then be found as linear combinations of the delocalized orbitals, given by an appropriate unitary transformation.In the water molecule for example, ab initio calculations show bonding character primarily in two molecular orbitals, each with electron density equally distributed among the two O-H bonds. The localized orbital corresponding to one O-H bond is the sum of these two delocalized orbitals, and the localized orbital for the other O-H bond is their difference; as per Valence bond theory. For multiple bonds and lone pairs, different localization procedures give different orbitals. The Boys and Edmiston-Ruedenberg localization methods mix these orbitals to give equivalent bent bonds in ethylene and rabbit ear lone pairs in water, while the Pipek-Mezey method preserves their respective σ and π symmetry.".
- Localized_molecular_orbitals wikiPageID "9769502".
- Localized_molecular_orbitals wikiPageLength "7314".
- Localized_molecular_orbitals wikiPageOutDegree "21".
- Localized_molecular_orbitals wikiPageRevisionID "699139530".
- Localized_molecular_orbitals wikiPageWikiLink Ab_initio_quantum_chemistry_methods.
- Localized_molecular_orbitals wikiPageWikiLink Bent_bond.
- Localized_molecular_orbitals wikiPageWikiLink Category:Computational_chemistry.
- Localized_molecular_orbitals wikiPageWikiLink Category:Molecular_physics.
- Localized_molecular_orbitals wikiPageWikiLink Category:Quantum_chemistry.
- Localized_molecular_orbitals wikiPageWikiLink Electronic_correlation.
- Localized_molecular_orbitals wikiPageWikiLink Linear_combination.
- Localized_molecular_orbitals wikiPageWikiLink Molecular_orbital.
- Localized_molecular_orbitals wikiPageWikiLink Mulliken_population_analysis.
- Localized_molecular_orbitals wikiPageWikiLink Pauli_exclusion_principle.
- Localized_molecular_orbitals wikiPageWikiLink Post-Hartree–Fock.
- Localized_molecular_orbitals wikiPageWikiLink S._Francis_Boys.
- Localized_molecular_orbitals wikiPageWikiLink Sigma-pi_and_equivalent-orbital_models.
- Localized_molecular_orbitals wikiPageWikiLink Slater_determinant.
- Localized_molecular_orbitals wikiPageWikiLink Unitary_transformation.
- Localized_molecular_orbitals wikiPageWikiLink Valence_bond_theory.
- Localized_molecular_orbitals wikiPageWikiLink Wave_function.
- Localized_molecular_orbitals wikiPageWikiLinkText "Localized molecular orbitals".
- Localized_molecular_orbitals wikiPageWikiLinkText "Localized orbitals".
- Localized_molecular_orbitals wikiPageWikiLinkText "localization procedures".
- Localized_molecular_orbitals wikiPageWikiLinkText "localized molecular orbitals".
- Localized_molecular_orbitals wikiPageWikiLinkText "localized".
- Localized_molecular_orbitals subject Category:Computational_chemistry.
- Localized_molecular_orbitals subject Category:Molecular_physics.
- Localized_molecular_orbitals subject Category:Quantum_chemistry.
- Localized_molecular_orbitals hypernym Orbitals.
- Localized_molecular_orbitals type Mechanic.
- Localized_molecular_orbitals type Physic.
- Localized_molecular_orbitals comment "Localized molecular orbitals are molecular orbitals which are concentrated in a limited spatial region of a molecule, for example a specific bond or a lone pair on a specific atom.".
- Localized_molecular_orbitals label "Localized molecular orbitals".
- Localized_molecular_orbitals sameAs Q6664649.
- Localized_molecular_orbitals sameAs 局在化分子軌道.
- Localized_molecular_orbitals sameAs m.02prn7s.
- Localized_molecular_orbitals sameAs Q6664649.
- Localized_molecular_orbitals wasDerivedFrom Localized_molecular_orbitals?oldid=699139530.
- Localized_molecular_orbitals isPrimaryTopicOf Localized_molecular_orbitals.