Localized molecular orbitals
id:
localized-molecular-orbitals-245-14332981
title:
Localized molecular orbitals
text:
Localized molecular orbitals are molecular orbitals which are concentrated in a limited spatial region of a molecule, such as a specific bond or 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. Localized orbitals in systems with periodic boundary conditions are known as Wannier functions. Stand
brand slug:
wiki
category slug:
encyclopedia
description:
original url:
https://en.wikipedia.org/wiki/Localized_molecular_orbitals
date created:
date modified:
2024-01-25T16:07:20Z
main entity:
{"identifier":"Q6664649","url":"https://www.wikidata.org/entity/Q6664649"}
image:
fields total:
13
integrity:
13