Term: molecular orbital
https://doi.org/10.1351/goldbook.M03996

Definition:
A one-electron wavefunction describing an electron moving in the effective field provided by the nuclei and all other electrons of a molecular entity of more than one atom. Such molecular orbitals can be transformed in prescribed ways into component functions to give 'localized molecular orbitals'. Molecular orbitals can also be described, in terms of the number of nuclei (or 'centres') encompassed, as two-centre, multi-centre, etc. molecular orbitals, and are often expressed as a linear combination of atomic orbitals. An orbital is usually depicted by sketching contours on which the wavefunction has a constant value (contour map) or by indicating schematically the envelope of the region of space in which there is an arbitrarily fixed high (say 96%) probability of finding the electron occupying the orbital, giving also the algebraic sign (+ or −) of the wavefunction in each part of that region.

Related Terms:
1) molecular entity (http://doi.org/10.1351/goldbook.M03986).
2) atomic orbitals (http://doi.org/10.1351/goldbook.A00500).
3) probability (http://doi.org/10.1351/goldbook.P04855).

Source: Green Book, 2nd ed., p. 18 (https://goldbook.iupac.org/files/pdf/green_book_2ed.pdf)

Citation: 'molecular orbital' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. https://doi.org/10.1351/goldbook.M03996

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