Anomalous polarization dependence in vibrationally resolved resonant inelastic x-ray scattering of 
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Cruz, Vinícius Vaz da; Ertan, Emelie; Ignatova, Nina; Couto, Rafael C.; Polyutov, Sergey; Odelius, Michael; Kimberg, Victor; Gel’mukhanov, Faris

doi:10.1103/physreva.98.012507

Cited by 6 publications

(2 citation statements)

References 29 publications

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“…This approximation allows us to sufficiently simplify the description of the anisotropy effects and computational expenses while providing a reasonable accuracy of the overall spectra, as is confirmed by comparison with the exact theory, which can be found elsewhere. 41 The core-excited wave packet is distributed along a wide R-range, so the R-dependence of the transition dipole moments on the decay transition is fully taken into account.…”

Section: Molecular Orientation Averagingmentioning

confidence: 99%

Ultrafast dissociation features in RIXS spectra of the water molecule

Ertan

Savchenko

Ignatova

et al. 2018

Phys. Chem. Chem. Phys.

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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 and D2O) where the nuclear dynamics is significantly affected by the heavier fragments' mass.

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Section: Molecular Orientation Averagingmentioning

confidence: 99%

Ultrafast dissociation features in RIXS spectra of the water molecule

Ertan

Savchenko

Ignatova

et al. 2018

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

“…Furthermore, since the spectral resolution is not limited by the large core-hole lifetime broadening, it can deliver information on the nuclear motion and associated potential energy surfaces through a vibrational substructure of electronic transitions. Recent studies ranging from isolated molecules, [2][3][4][5] molecules in solution, [6][7][8][9] fluctuating networks in liquid phase 10 and to correlated materials 11,12 demonstrate its versatility. RIXS also draws substantial interest for its applicability in pump-probe spectroscopies, [13][14][15][16][17] specially in the context of modern X-ray Free Electron Laser experiments.…”

Section: Introductionmentioning

confidence: 99%