Ultrafast dissociation features in RIXS spectra of the water molecule : сборник научных трудов

Описание

Тип публикации: статья из журнала

Год издания: 2018

Идентификатор DOI: 10.1039/c8cp01807c

Аннотация: 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 atoПоказать полностьюmic-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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Издание

Журнал: PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Выпуск журнала: Vol. 20, Is. 21

Номера страниц: 14384-14397

ISSN журнала: 14639076

Место издания: CAMBRIDGE

Издатель: ROYAL SOC CHEMISTRY

Авторы

  • Ertan Emelie (Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10691 Stockholm, Sweden)
  • Savchenko Viktoriia (Royal Inst Technol, Theoret Chem & Biol, S-10691 Stockholm, Sweden; Siberian Fed Univ, Inst Nanotechnol Spect & Quantum Chem, Krasnoyarsk 660041, Russia)
  • Ignatova Nina (Royal Inst Technol, Theoret Chem & Biol, S-10691 Stockholm, Sweden; Siberian Fed Univ, Inst Nanotechnol Spect & Quantum Chem, Krasnoyarsk 660041, Russia)
  • da Cruz Vinicius Vaz (Royal Inst Technol, Theoret Chem & Biol, S-10691 Stockholm, Sweden)
  • Couto Rafael C. (Royal Inst Technol, Theoret Chem & Biol, S-10691 Stockholm, Sweden)
  • Eckert Sebastian (Univ Potsdam, Inst Phys & Astron, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany)
  • Fondell Mattis (Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany)
  • Dantz Marcus (Paul Scherrer Inst, Res Dept Synchrotron Radiat & Nanotechnol, CH-5232 Villigen, Switzerland)
  • Kennedy Brian (Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany)
  • Schmitt Thorsten (Paul Scherrer Inst, Res Dept Synchrotron Radiat & Nanotechnol, CH-5232 Villigen, Switzerland)
  • Pietzsch Annette (Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany)
  • Foelisch Alexander (Univ Potsdam, Inst Phys & Astron, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany; Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany)
  • Gel'mukhanov Faris (Royal Inst Technol, Theoret Chem & Biol, S-10691 Stockholm, Sweden; Siberian Fed Univ, Inst Nanotechnol Spect & Quantum Chem, Krasnoyarsk 660041, Russia)
  • Odelius Michael (Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10691 Stockholm, Sweden)
  • Kimberg Victor (Royal Inst Technol, Theoret Chem & Biol, S-10691 Stockholm, Sweden; Siberian Fed Univ, Inst Nanotechnol Spect & Quantum Chem, Krasnoyarsk 660041, Russia)

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