Initial state-selected scattering for the reactions H + CH4/CHD3 and F + CHD3 employing ring polymer molecular dynamics

The inclusion of nuclear quantum effects (NQEs) in molecular dynamics simulations is one of the major obstacles for an accurate modeling of molecular scattering processes involving more than a couple of atoms. An efficient method to incorporate these effects is ring polymer molecular dynamics (RPMD). Here, we extend the scope of our recently developed method based on non-equilibrium RPMD (NE-RPMD) from triatomic chemical reactions to reactions involving more atoms. We test the robustness and accuracy of the method by computing the integral cross sections for the H/F + CH4/CHD3 reactions where the methane molecule is either initially in its vibrational ground or excited state (C-H stretch). Furthermore, we analyze the extent to which NQEs are described by NE-RPMD. The method shows significant improvement over the quasiclassical trajectory approach while remaining computationally efficient. (c) 2022 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).