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http://dx.doi.org/10.5012/jkcs.2021.65.6.419

The Theoretical Calculations of Kinetic and Thermodynamics Parameters and Anharmonic Correction for the Related Reactions of NO3  

Yu, Hongjing (Dalian Maritime University)
Liu, Yancheng (Dalian Maritime University)
Xia, Wenwen (Dalian Maritime University)
Wang, Li (Dalian Maritime University)
Jiang, Meiyi (Dalian Maritime University)
Hu, Wenye (Shanghai Maritime University)
Yao, Li (Shanghai Maritime University)
Publication Information
Journal of the Korean Chemical Society / v.65, no.6, 2021 , pp. 419-432 More about this Journal
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.
Keywords
$NO_3$; Transition state theory; Kinetic parameters; Thermodynamics parameters; Anharmonic effect;
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