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| Home > Publications database > Ultrafast Roaming Mechanisms in Ethanol Probed by Intense Extreme Ultraviolet Free-Electron Laser Radiation: Electron Transfer versus Proton Transfer |
| Journal Article | PUBDB-2023-07220 |
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2023
ACS
Washington, DC
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Please use a persistent id in citations: doi:10.1021/acs.jpclett.2c03764 doi:10.3204/PUBDB-2023-07220
Abstract: Ultrafast H$_2$$^+$ and H$_3$$^+$ formation from ethanol is studied using pump-probe spectroscopy with an extreme ultraviolet (XUV) free-electron laser. The first pulse creates a dication, triggering H2 roaming that leads to H$_2$$^+$ and H$_3$$^+$ formation, which is disruptively probed by a second pulse. At photon energies of 28 and 32 eV, the ratio of H$_2$$^+$ to H$_3$$^+$ increases with time delay, while it is flat at a photon energy of 70 eV. The delay-dependent effect is ascribed to a competition between electron and proton transfer. High-level quantum chemistry calculations show a flat potential energy surface for H$_2$ formation, indicating that the intermediate state may have a long lifetime. The ab initio molecular dynamics simulation confirms that, in addition to the direct emission, a small portion of H$_2$ undergoes a roaming mechanism that leads to two competing pathways: electron transfer from H2 to C$_2$H$_4$O$_2$$^+$ and proton transfer from C$_2$H$_4$O$_2$$^+$ to H$_2$.
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