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Hückel molecular orbital (HMO) theory
The simplest molecular orbital theory of π-conjugated molecular systems. It uses the following approximations: π-electron approximation; LCAO representation of the π-molecular orbitals; neglect of electron-electron and nuclear-nuclear repulsions (in fact, the assumption that these cancel). The diagonal elements of the effective Hamiltonian, coulombic integrals, and the off-diagonal elements, resonance integrals, (accounted for only directly bonded atoms) are chosen as empirical parameters, all overlap integrals being neglected.
Source:
PAC, 1999, 71, 1919 (Glossary of terms used in theoretical organic chemistry) on page 1944
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Cite as:
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: 2008-10-07; version: 2.0.2.
DOI of this term: doi:10.1351/goldbook.HT07035.
Original PDF version (may be out of date): http://www.iupac.org/goldbook/HT07035.pdf.
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