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| Home > Publications database > Initial state-selected scattering for the reactions H + CH$_4$ /CHD$_3$ and F + CHD$_3$ employing ring polymer molecular dynamics |
| Typ | Amount | VAT | Currency | Share | Status | Cost centre |
| Hybrid-OA | 1050.00 | 0.00 | EUR | 100.00 % | (Publish and Read) | 289 / 476152 |
| Sum | 1050.00 | 0.00 | EUR | |||
| Total | 1050.00 |
| Journal Article | PUBDB-2021-04138 |
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2022
American Institute of Physics
Melville, NY
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Please use a persistent id in citations: doi:10.1063/5.0076216 doi:10.3204/PUBDB-2021-04138
Abstract: 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 + CH$_4$/CHD$_3$ 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.
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