Ultrafast dissociation features in RIXS spectra of the water molecule

Physical Chemistry Chemical Physics : PCCP
Emelie ErtanVictor Kimberg

Abstract

In this combined theoretical and experimental study we report on an analysis of the resonant inelastic X-ray scattering (RIXS) spectra of gas phase water via the lowest dissociative core-excited state |1s-1O4a11. We focus on the spectral feature near the dissociation limit of the electronic ground state. We show that the narrow atomic-like peak consists of the overlapping contribution from the RIXS channels back to the ground state and to the first valence excited state |1b-114a11 of the molecule. The spectral feature has signatures of ultrafast dissociation (UFD) in the core-excited state, as we show by means of ab initio calculations and time-dependent nuclear wave packet simulations. We show that the electronically elastic RIXS channel gives substantial contribution to the atomic-like resonance due to the strong bond length dependence of the magnitude and orientation of the transition dipole moment. By studying the RIXS for an excitation energy scan over the core-excited state resonance, we can understand and single out the molecular and atomic-like contributions in the decay to the lowest valence-excited state. Our study is complemented by a theoretical discussion of RIXS in the case of isotopically substituted water (HDO a...Continue Reading

References

Aug 11, 2005·Physical Review Letters·Michael OdeliusAnders Nilsson
Apr 25, 2009·The Journal of Chemical Physics·Matthis EromsLorenz S Cederbaum
Jun 6, 2009·Journal of Computational Chemistry·Francesco AquilanteRoland Lindh
Sep 28, 2010·Physical Review Letters·Franz HenniesJan-Erik Rubensson
Jan 15, 2011·Physical Review Letters·Oksana TravnikovaCatalin Miron
Apr 17, 2012·The Journal of Chemical Physics·Lothar WeinhardtClemens Heske
Nov 13, 2015·Journal of Computational Chemistry·Francesco AquilanteRoland Lindh
Jan 9, 2016·Physical Chemistry Chemical Physics : PCCP·Meiyuan GuoMarcus Lundberg
Jan 21, 2017·Nature Communications·Rafael C CoutoAlexander Föhlisch
Mar 8, 2017·Scientific Reports·Nina IgnatovaFaris Gel'mukhanov
Mar 30, 2017·Physical Chemistry Chemical Physics : PCCP·Vinícius Vaz da CruzVictor Kimberg

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Citations

Jun 24, 2019·The Journal of Chemical Physics·Vinícius Vaz da CruzVictor Kimberg
Sep 23, 2019·The Journal of Chemical Physics·Artur NenovMarco Garavelli
Jul 3, 2020·The Journal of Chemical Physics·Kaushik D Nanda, Anna I Krylov
Mar 6, 2019·Nature Communications·Vinícius Vaz da CruzMichael Odelius
Oct 27, 2020·Physical Chemistry Chemical Physics : PCCP·Vinícius Vaz da CruzAlexander Föhlisch
Mar 18, 2021·The Journal of Physical Chemistry. a·C D Rankine, T J Penfold
Jul 10, 2021·The Journal of Chemical Physics·Viktoriia SavchenkoVictor Kimberg
Jul 10, 2021·The Journal of Chemical Physics·Adam E A Fouda, Phay J Ho
Aug 4, 2021·The Journal of Chemical Physics·Iulia Emilia BrumboiuPatrick Norman
Aug 14, 2020·The Journal of Physical Chemistry Letters·Adam E A FoudaNicholas A Besley
Dec 7, 2021·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Chinnathambi KamalMichael Odelius
Dec 14, 2021·Journal of Chemical Theory and Computation·Oskar WeserGiovanni Li Manni

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Methods Mentioned

BETA
X-ray

Software Mentioned

RASPT2
RAS
RAS state interaction program ( RASSI )
RCC
RASSCF
MOLCAS

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