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Preferred Label : bond-dissociation energy;

Detailed label : bond-dissociation energy (BDE) in theoretical chemistry;

IUPAC acronym : BDE;

IUPAC definition : 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, De). The De value is related to the chemical dissociation energy: D0 De - Evib(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.;

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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, De). The De value is related to the chemical dissociation energy: D0 De - Evib(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.

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29/07/2025


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