@article{KunnusJosefssonRajkovicetal.2016,
  author    = {Kunnus, Kristjan and Josefsson, I. and Rajkovic, Ivan and Schreck, Simon and Quevedo, Wilson and Beye, Martin and Weniger, C. and Gruebel, S. and Scholz, M. and Nordlund, D. and Zhang, W. and Hartsock, R. W. and Gaffney, K. J. and Schlotter, W. F. and Turner, J. J. and Kennedy, B. and Hennies, F. and de Groot, F. M. F. and Techert, S. and Odelius, Michael and Wernet, Ph. and F{\"o}hlisch, Alexander},
  title     = {Identification of the dominant photochemical pathways and mechanistic insights to the ultrafast ligand exchange of Fe(CO)(5) to Fe(CO)(4)EtOH},
  series = {Structural dynamics},
  volume    = {3},
  journal   = {Structural dynamics},
  publisher = {American Institute of Physics},
  address   = {Washington},
  issn      = {2329-7778},
  doi       = {10.1063/1.4941602},
  pages     = {16},
  year      = {2016},
  abstract  = {We utilized femtosecond time-resolved resonant inelastic X-ray scattering and ab initio theory to study the transient electronic structure and the photoinduced molecular dynamics of a model metal carbonyl photocatalyst Fe(CO)(5) in ethanol solution. We propose mechanistic explanation for the parallel ultrafast intra-molecular spin crossover and ligation of the Fe(CO)(4) which are observed following a charge transfer photoexcitation of Fe(CO)(5) as reported in our previous study [ Wernet et al., Nature 520, 78 (2015)]. We find that branching of the reaction pathway likely happens in the (1)A(1) state of Fe(CO)(4). A sub-picosecond time constant of the spin crossover from B-1(2) to B-3(2) is rationalized by the proposed B-1(2) -> (1)A(1) -> B-3(2) mechanism. Ultrafast ligation of the B-1(2) Fe(CO)(4) state is significantly faster than the spin-forbidden and diffusion limited ligation process occurring from the B-3(2) Fe(CO)(4) ground state that has been observed in the previous studies. We propose that the ultrafast ligation occurs via B-1(2) -> (1)A(1) -> (1)A'Fe(CO)(4)EtOH pathway and the time scale of the (1)A(1) Fe(CO)(4) state ligation is governed by the solute-solvent collision frequency. Our study emphasizes the importance of understanding the interaction of molecular excited states with the surrounding environment to explain the relaxation pathways of photoexcited metal carbonyls in solution. (C) 2016 Author(s).},
  language  = {en}
}
@article{SunMiaoPietzschetal.2013,
  author    = {Sun, Y. -P. and Miao, Q. and Pietzsch, Annette and Hennies, F. and Schmitt, T. and Strocov, V. N. and Andersson, Joakim and Kennedy, B. and Schlappa, J. and F{\"o}hlisch, Alexander and Gel\&rsquo, and mukhanov, F. and Rubensson, J. -E.},
  title     = {Interference between Resonant and Nonresonant Inelastic X-Ray Scattering},
  series = {PHYSICAL REVIEW LETTERS},
  volume    = {110},
  journal   = {PHYSICAL REVIEW LETTERS},
  number    = {22},
  publisher = {AMER PHYSICAL SOC},
  address   = {COLLEGE PK},
  issn      = {0031-9007},
  doi       = {10.1103/PhysRevLett.110.223001},
  pages     = {4},
  year      = {2013},
  abstract  = {A detailed study of inelastic x-ray scattering from the ground state to the (3)Sigma(g)(3 sigma(-1)(g)3s(g)(1)) state of the O-2 molecule is presented. The observed angular anisotropy shows that the vibrational excitations within this final state are strongly dependent on the polarization of the incident radiation. The analysis demonstrates that this is a manifestation of interference between resonant and direct nonresonant inelastic x-ray scattering. This interference provides a new tool to monitor nuclear dynamics by relative rotation of the polarization vectors of the incident and scattered photons.},
  language  = {en}
}
@article{SunPietzschHenniesetal.2011,
  author    = {Sun, Y-P and Pietzsch, Annette and Hennies, Franz and Rinkevicius, Z. and Karlsson, Hans O. and Schmitt, Thorsten and Strocov, Vladimir N. and Andersson, Joakim and Kennedy, B. and Schlappa, J. and F{\"o}hlisch, Alexander and Gel'mukhanov, F. and Rubensson, Jan-Erik},
  title     = {Internal symmetry and selection rules in resonant inelastic soft x-ray scattering},
  series = {Journal of physics : B, Atomic, molecular and optical physics},
  volume    = {44},
  journal   = {Journal of physics : B, Atomic, molecular and optical physics},
  number    = {16},
  publisher = {IOP Publ. Ltd.},
  address   = {Bristol},
  issn      = {0953-4075},
  doi       = {10.1088/0953-4075/44/16/161002},
  pages     = {5},
  year      = {2011},
  abstract  = {Resonant inelastic soft x-ray scattering spectra excited at the dissociative 1 sigma(g) -> 3 sigma(u) resonance in gas-phase O(2) are presented and discussed in terms of state-of-the-art molecular theory. A new selection rule due to internal spin coupling is established, facilitating a deep analysis of the valence excited final states. Furthermore, it is found that a commonly accepted symmetry selection rule due to orbital parity breaks down, as the core hole and excited electron swap parity, thereby opening the symmetry forbidden 3 sigma(g) decay channel.},
  language  = {en}
}
@article{SunHenniesPietzschetal.2011,
  author    = {Sun, Y. -P. and Hennies, Franz and Pietzsch, Annette and Kennedy, B. and Schmitt, Thorsten and Strocov, Vladimir N. and Andersson, Joakim and Berglund, Martin and Rubensson, Jan-Erik and Aidas, K. and Gel'mukhanov, F. and Odelius, Michael and F{\"o}hlisch, Alexander},
  title     = {Intramolecular soft modes and intermolecular interactions in liquid acetone},
  series = {Physical review : B, Condensed matter and materials physics},
  volume    = {84},
  journal   = {Physical review : B, Condensed matter and materials physics},
  number    = {13},
  publisher = {American Physical Society},
  address   = {College Park},
  issn      = {1098-0121},
  doi       = {10.1103/PhysRevB.84.132202},
  pages     = {4},
  year      = {2011},
  abstract  = {Resonant inelastic x-ray scattering spectra excited at the O1s(-1)pi* resonance of liquid acetone are presented. Scattering to the electronic ground state shows a resolved vibrational progression where the dominant contribution is due to the C-O stretching mode, thus demonstrating a unique sensitivity of the method to the local potential energy surface in complex molecular systems. For scattering to electronically excited states, soft vibrational modes and, to a smaller extent, intermolecular interactions give a broadening, which blurs the vibrational fine structure. It is predicted that environmental broadening is dominant in aqueous acetone.},
  language  = {en}
}
@article{PietzschSunHenniesetal.2011,
  author    = {Pietzsch, Annette and Sun, Y. -P. and Hennies, Franz and Rinkevicius, Z. and Karlsson, Hans O. and Schmitt, Thorsten and Strocov, Vladimir N. and Andersson, Joakim and Kennedy, B. and Schlappa, J. and F{\"o}hlisch, Alexander and Rubensson, Jan-Erik and Gel'mukhanov, F.},
  title     = {Spatial quantum beats in vibrational resonant inelastic soft X-ray scattering at dissociating states in oxygen},
  series = {Physical review letters},
  volume    = {106},
  journal   = {Physical review letters},
  number    = {15},
  publisher = {American Physical Society},
  address   = {College Park},
  issn      = {0031-9007},
  doi       = {10.1103/PhysRevLett.106.153004},
  pages     = {4},
  year      = {2011},
  abstract  = {Resonant inelastic soft x-ray scattering (RIXS) spectra excited at the 1 sigma(g) -> 3 sigma(u) resonance in gas-phase O-2 show excitations due to the nuclear degrees of freedom with up to 35 well-resolved discrete vibronic states and a continuum due to the kinetic energy distribution of the separated atoms. The RIXS profile demonstrates spatial quantum beats caused by two interfering wave packets with different momenta as the atoms separate. Thomson scattering strongly affects both the spectral profile and the scattering anisotropy.},
  language  = {en}
}