Modeling Gas-Phase Unimolecular Dissociation for Bond Dissociation Energies: Comparison of Statistical Rate Models within RRKM Theory
نویسندگان
چکیده
The Rice–Ramsperger–Kassel–Marcus (RRKM) theory provides a simple yet powerful rate for calculating microcanonical constants. In particular, it has found widespread use in combination w...
منابع مشابه
Bond dissociation energies
The bond dissociation energy (enthalpy) is also referred to as bond disruption energy, bond energy, bond strength, or binding energy (abbreviation: BDE, BE, or D) . It is defined as the standard enthalpy change of the following fission: R−X → R + X . The BDE, denoted by Do(R−X), is usually derived by the thermochemical equation, Do(R−X) = ∆fH o(R) + ∆fH o(X) – ∆fH o(RX) . The enthalpy of format...
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ژورنال
عنوان ژورنال: Journal of Physical Chemistry A
سال: 2021
ISSN: ['1089-5639', '1520-5215']
DOI: https://doi.org/10.1021/acs.jpca.1c00183