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molecular orbital

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.
Source:
PAC, 1994, 66, 1077 (Glossary of terms used in physical organic chemistry (IUPAC Recommendations 1994)) on page 1142
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IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. doi:10.1351/goldbook.
Last update: 2014-02-24; version: 2.3.3.
DOI of this term: doi:10.1351/goldbook.M03996.
Original PDF version: http://www.iupac.org/goldbook/M03996.pdf. The PDF version is out of date and is provided for reference purposes only. For some entries, the PDF version may be unavailable.
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