Dynamics of the OH group and the electronic structure of liquid alcohols

Structural Dynamics
Simon SchreckAlexander Föhlisch

Abstract

In resonant inelastic soft x-ray scattering (RIXS) from molecular and liquid systems, the interplay of ground state structural and core-excited state dynamical contributions leads to complex spectral shapes that partially allow for ambiguous interpretations. In this work, we dissect these contributions in oxygen K-edge RIXS from liquid alcohols. We use the scattering into the electronic ground state as an accurate measure of nuclear dynamics in the intermediate core-excited state of the RIXS process. We determine the characteristic time in the core-excited state until nuclear dynamics give a measurable contribution to the RIXS spectral profiles to τ dyn = 1.2 ± 0.8 fs. By detuning the excitation energy below the absorption resonance we reduce the effective scattering time below τ dyn, and hence suppress these dynamical contributions to a minimum. From the corresponding RIXS spectra of liquid methanol, we retrieve the "dynamic-free" density of states and find that it is described solely by the electronic states of the free methanol molecule. From this and from the comparison of normal and deuterated methanol, we conclude that the split peak structure found in the lone-pair emission region at non-resonant excitation originates fr...Continue Reading

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Citations

Aug 8, 2017·Physical Chemistry Chemical Physics : PCCP·P S MiedemaM Beye
Jun 4, 2019·The Journal of Chemical Physics·Kosuke YamazoeYoshihisa Harada
Sep 30, 2015·Physical Chemistry Chemical Physics : PCCP·L WeinhardtC Heske
Apr 10, 2017·The Journal of Chemical Physics·M P LjungbergL G M Pettersson
Jan 23, 2016·Structural Dynamics·Maria EkimovaErik T J Nibbering
Nov 29, 2017·Physical Chemistry Chemical Physics : PCCP·Sebastian EckertAlexander Föhlisch
Apr 16, 2018·The Journal of Chemical Physics·Iurii ZhovtobriukhLars G M Pettersson
Feb 21, 2019·Proceedings of the National Academy of Sciences of the United States of America·Johannes NiskanenAlexander Föhlisch
Nov 23, 2017·The Journal of Chemical Physics·Sven KarstenOliver Kühn
Mar 14, 2018·Physical Chemistry Chemical Physics : PCCP·F MeyerL Weinhardt
Jun 24, 2019·The Journal of Chemical Physics·Vinícius Vaz da CruzVictor Kimberg
Sep 15, 2018·Nature Communications·Tran Trung LuuHans Jakob Wörner
Mar 24, 2021·The Journal of Physical Chemistry. a·Stephan ThürmerToshinori Suzuki
Feb 6, 2017·The Journal of Physical Chemistry Letters·Sven KarstenOliver Kühn
Mar 24, 2016·The Journal of Physical Chemistry. a·Andreas BenkertLothar Weinhardt
Jul 22, 2016·The Journal of Physical Chemistry. B·Y L JeyachandranM Zharnikov
Apr 11, 2020·Chemical Reviews·Federica FratiFrank M F de Groot
Nov 22, 2017·The Journal of Physical Chemistry. B·Osamu TakahashiLars G M Pettersson

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Methods Mentioned

BETA
x-ray spectroscopies
electron spectroscopy

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