A computational investigation of the multiple channels of the NF2 + F reaction

Simone S Ramalho; Patrícia R P Barreto; João B L Martins; Geraldo Magela e Silva; Ricardo Gargano

doi:10.1021/jp903221b

A computational investigation of the multiple channels of the NF2 + F reaction

J Phys Chem A. 2009 Dec 31;113(52):14336-42. doi: 10.1021/jp903221b.

Authors

Simone S Ramalho¹, Patrícia R P Barreto, João B L Martins, Geraldo Magela e Silva, Ricardo Gargano

Affiliation

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

PMID: 20028159
DOI: 10.1021/jp903221b

Abstract

We have theoretically studied the NF(3) = NF(2) + F, NF(2) + F = NF + F(2), and NF(2) + F = NF(2) + F reactive processes. More precisely, we have evaluated the thermal rate constants (TRC), with the Wigner and Eckart tunneling corrections, minimum energy path, and the intrinsic reaction coordinates of these systems. The NF(3) = NF(2) + F conventional and Wigner TRCs agree very well with experimental data available in the literature for a wide range of temperatures. This study gives a first step to understand and determine the correct decomposition path of nitrogen trifluoride (NF(3)).