title: Thermal rate constant calculation of the NF + F reactive system multiple arrangements.
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)).
authors.affiliation: Instituto Federal de Educação, Ciência e Tecnologia de Goiás Av. Universitária, Vale das Goiabeiras, Inhumas, GO, CEP 75400-000, Brazil.
authors.forename: Simone S
authors.initials: SS
authors.lastname: Ramalho
authors.forename: Wiliam F
authors.initials: WF
authors.lastname: da Cunha
authors.forename: Patrícia R P
authors.initials: PR
authors.lastname: Barreto
authors.forename: Pedro H O
authors.initials: PH
authors.lastname: Neto
authors.forename: Luiz F
authors.initials: LF
authors.lastname: Roncaratti
authors.forename: Geraldo Magela
authors.initials: GM
authors.lastname: e Silva
authors.forename: Ricardo
authors.initials: R
authors.lastname: Gargano