Thermal rate constant calculation of the NF + F reactive system multiple arrangements

Simone S Ramalho; Wiliam F da Cunha; Patrícia R P Barreto; Pedro H O Neto; Luiz F Roncaratti; Geraldo Magela e Silva; Ricardo Gargano

doi:10.1021/jp204229d

Thermal rate constant calculation of the NF + F reactive system multiple arrangements

J Phys Chem A. 2011 Jul 28;115(29):8248-54. doi: 10.1021/jp204229d. Epub 2011 Jul 6.

Authors

Simone S Ramalho¹, Wiliam F da Cunha, Patrícia R P Barreto, Pedro H O Neto, Luiz F Roncaratti, Geraldo Magela e Silva, Ricardo Gargano

Affiliation

¹ Instituto Federal de Educação, Ciência e Tecnologia de Goiás Av. Universitária, Vale das Goiabeiras, Inhumas, GO, CEP 75400-000, Brazil.

PMID: 21692529
DOI: 10.1021/jp204229d

Abstract

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 + F(2), NF + F = NF + F, and NF(2) = 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 (NF(3)).