IUPAC > Gold Book > alphabetical index > B > bond-dissociation energy (BDE) in theoretical chemistry


bond-dissociation energy (BDE)

in theoretical chemistry
For a diatomic molecule, the maximum vibrational energy that a molecule can have prior to its decomposition into the ground electronic states of the constituent atoms (spectroscopic bond-dissociation energy, D e). The D e value is related to the chemical dissociation energy: D 0 = D e − E vib 0, where E vib 0 is zero-point vibrational energy. This definition is usually extended to the dissociation of polyatomic molecules into certain molecular fragments through homolytic or heterolytic bond cleavages.
PAC, 1999, 71, 1919 (Glossary of terms used in theoretical organic chemistry) on page 1928
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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.BT07006.
Original PDF version: http://www.iupac.org/goldbook/BT07006.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 The PDF version is out of date and is provided for reference purposes only.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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