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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 65, Number 6
JKCSEZ 65(6)
December 20, 2021

Title	The Theoretical Calculations of Kinetic and Thermodynamics Parameters and Anharmonic Correction for the Related Reactions of NO₃
Author	Hongjing Yu, Yancheng Liu, Wenwen Xia, Li Wang, Meiyi Jiang, Wenye Hu, Li Yao
Keywords	NO₃, Transition state theory, Kinetic parameters, Thermodynamics parameters, Anharmonic effect
Abstract	According to the transition state (TS) theory, Gaussian software and Yao and Lin (YL) method, the thermodynamics and kinetic data respectively were calculated, and anharmonic effect was considered for related reactions of NO3. The methods of calculating and fitting kinetic and thermodynamics parameters were provided by least square method and related equations in this paper. Notably, the fitted E of Arrhenius equation was close to the calculated barrier of related reaction by QCISD(T) method. Therefore, the kinetic fitting result can well express the physical meaning of E in Arrhenius equation. Besides, the conversion process and the reaction mechanism of NO3 were researched. For NO3, it seemed that its instability results from its easy reaction with other substances rather than the decompose reaction of itself.
Page	419 - 432
Full Text	PDF

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