Rate constants and kinetic isotope effects for Cl+CH4→ClH+CH3: a comparison between LSC-IVR and statistical theories

Rate constants for Cl+CH4→ClH+CH3 (forward and reverse reactions) were computed by the linearized semiclassical-initial value representation (LSC-IVR) method. Also, the H/D kinetic isotope effects for the forward reaction were calculated. Two statistical theories, specifically, conventional transition state theory (TST) and canonical unified statistical (CUS) theory, were applied for the sake of comparison. The agreement between LSC-IVR, CUS and experiment is reasonably good over the range of temperatures studied here (400–2500 K).