Dual-level direct dynamics study on the reactions of SH (SD) with F ₂

The dual-level direct dynamics study is carried out in the reactions of SH (SD) + F₂, and enthalpies of formation for the species FSH (FSD) are evaluated using isodesmic reactions. Furthermore, the dynamics calculations are performed using the variational transition-state theory (VTST) with interpolated single-point energies (ISPE) method at the approximate QCISD(T)/6-311++G(3df, 2pd)//MPW1K/6-311G(d, p) level. Over the temperature range of 200-2000 K, theoretical rate constants evaluated using canonical variational transition state theory (CVT) are in good agreement with the available experimental values. The kinetic isotope effects for the title reactions are not obvious.