Rate coefficients of roaming reaction H+MgH using ring polymer molecular dynamics

The ring-polymer molecular dynamics (RPMD) was used to calculate the thermal rate coefficients of two-channel roaming reaction H + MgH. Both channels, tight and roaming, are explicitly considered. This is a pioneering attempt exerting RPMD method multi-channel reactions. With help newly developed optimization-interpolation protocol for preparing initial structures adaptive choosing force constants, we have successfully obtained coefficients. results consistent with those from other theoretical methods, such as variational transition state theory (VTST) quantum (QD). Especially, exhibit negative temperature dependence, which similar VTST but different ones ground QD calculations.