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 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)).

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)).