Thermal Rate Constant Calculation of the NF + F Reactive System Multiple Arrangements

In this work we analyzed the multiple channels of the reaction NF+F through the evaluation of thermal rate constants with both Wigner and Eckart tunneling corrections. Minimum energy paths and intrinsic reaction coordinates of the systems were obtained and accurately studied in order to ensure the c...

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Published inThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 115; no. 29; pp. 8248 - 8254
Main Authors Ramalho, Simone S, da Cunha, Wiliam F, Barreto, Patrícia R. P, Neto, Pedro H. O, Roncaratti, Luiz F, e Silva, Geraldo Magela, Gargano, Ricardo
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 28.07.2011
Subjects
A: Kinetics, Spectroscopy
Channels
Consistency
Decomposition
Mathematical analysis
Physical chemistry
Positioning
Rate constants
Spectroscopy
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Summary:In this work we analyzed the multiple channels of the reaction NF+F through the evaluation of thermal rate constants with both Wigner and Eckart tunneling corrections. Minimum energy paths and intrinsic reaction coordinates of the systems were obtained and accurately studied in order to ensure the consistency of our results. Specifically, we investigated the NF + F = N + F2, NF + F = NF + F, and NF2 = NF + F, reactive systems. As experimental data are available for the latter reaction, we were able to conclude that our thermal rate constants are in agreement for a wide range of temperatures. The here performed study is relevant to the understanding of the decomposition process of nitrogen trifluoride (NF3).
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ISSN:1089-5639
1520-5215
DOI:10.1021/jp204229d