A computational investigation of the multiple channels of the NF2 + F reaction.
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)).
Ramalho
Simone S
SS
Instituto Federal de Educação, Ciência e Tecnologia de Goiás, IFG, Vale das Goiabeiras, Inhumas, GO, CEP 75400-000, Brazil.
Barreto
Patrícia R P
PR
Martins
João B L
JB
Magela e Silva
Geraldo
G
Gargano
Ricardo
R