HYDROGEN ATOM BOND INCREMENTS FOR CALCULATION OF THERMODYNAMIC PROPERTIES OF HYDROCARBON RADICAL SPECIES
作者： Tsan H. Lay , Joseph W. Bozzelli , Anthony M. Dean , Edward R. Ritter
DOI: 10.1021/J100039A045
关键词: Hydrogen atom 、 Chemistry 、 Computational chemistry 、 Low-barrier hydrogen bond 、 Bond 、 Hydrogen atom abstraction 、 Hydrocarbon
摘要: … thermodynamic property data for the molecular and radical species in the chemical mechanism. This data allow determination of the thermodynamic … forward rate constant (la) and Keq, …
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