Quasiclassical simulations based on cluster models reveal vibration-facilitated roaming in the isomerization of CO adsorbed on NaCl
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DOI: 10.1038/s41557-020-00612-y
Abstract: The desire to better understand the quantum nature of isomerization led to recent experimental observations of the vibrationally induced isomerization of OC–NaCl(100) to CO–NaCl(100). To investigate the mechanism of this isomerization, we performed dynamics calculations… read more here.
Keywords: quasiclassical simulations; simulations based; isomerization; nacl 100 ... See more keywords