Theoretical study of the reaction H + NF3 → NF2 + HF

Abstract

The direct transition state theory method is used to study the reaction of H with NF₃ to form NF₂ and HF. Potential energy information, including equilibrium geometries, first and second energy derivatives and energies, is obtained from the ab initio calculations. To determine the calculated level and basis set of the energies, we calculate the bond dissociation energy at the MP2/6-31G(d), QCISD/6-311G(d,p) and G2(MP2) levels. Some suitable points on the minimum energy path are chosen for calculation of the properties of the reaction path and rate constants. The rate constants and kinetic isotope effect are calculated in the temperature range 300–2500 K by using variational transition state theory plus multidimensional semiclassical tunneling transmission coefficients.