Atomic resolution mapping of the excited-state electronic structure ofCu2Owith time-resolved x-ray absorption spectroscopy

2009 ◽  
Vol 80 (12) ◽  
Author(s):  
P. W. Hillyard ◽  
S. V. N. T. Kuchibhatla ◽  
T. E. Glover ◽  
M. P. Hertlein ◽  
N. Huse ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Absorption Spectroscopy ◽  
Atomic Resolution ◽  
Time Resolved ◽  
X Ray ◽  
Resolution Mapping ◽  
X Ray Absorption

Excited State Structural Dynamics Probed with Time-Resolved Sulfur K-edge X-ray Absorption Spectroscopy

2014 ◽  
Author(s):  
Matthew R. Ross ◽  
Benjamin E Van Kuiken ◽  
Matthew L. Strader ◽  
Hana Cho ◽  
Amy Cordones-Hahn ◽  
...  
Keyword(s):  
Excited State ◽  
Absorption Spectroscopy ◽  
Structural Dynamics ◽  
Time Resolved ◽  
X Ray ◽  
X Ray Absorption

scholarly journals An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy

2021 ◽  
Vol 8 (2) ◽  
pp. 024101
Author(s):  
Shota Tsuru ◽  
Marta L. Vidal ◽  
Mátyás Pápai ◽  
Anna I. Krylov ◽  
Klaus B. Møller ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectroscopy ◽  
Time Resolved ◽  
X Ray ◽  
X Ray Absorption

Beyond structure: ultrafast X-ray absorption spectroscopy as a probe of non-adiabatic wavepacket dynamics

2016 ◽  
Vol 194 ◽  
pp. 117-145 ◽  
Author(s):  
Simon P. Neville ◽  
Vitali Averbukh ◽  
Serguei Patchkovskii ◽  
Marco Ruberti ◽  
Renjie Yun ◽  
...  
Keyword(s):  
Absorption Spectrum ◽  
Excited State ◽  
Absorption Spectroscopy ◽  
Vacuum Ultraviolet ◽  
Chemical Shifts ◽  
Structural Evolution ◽  
Time Resolved ◽  
X Ray ◽  
Wavepacket Dynamics ◽  
X Ray Absorption

The excited state non-adiabatic dynamics of polyatomic molecules, leading to the coupling of structural and electronic dynamics, is a fundamentally important yet challenging problem for both experiment and theory. Ongoing developments in ultrafast extreme vacuum ultraviolet (XUV) and soft X-ray sources present new probes of coupled electronic-structural dynamics because of their novel and desirable characteristics. As one example, inner-shell spectroscopy offers localized, atom-specific probes of evolving electronic structure and bonding (via chemical shifts). In this work, we present the first on-the-fly ultrafast X-ray time-resolved absorption spectrum simulations of excited state wavepacket dynamics: photo-excited ethylene. This was achieved by coupling the ab initio multiple spawning (AIMS) method, employing on-the-fly dynamics simulations, with high-level algebraic diagrammatic construction (ADC) X-ray absorption cross-section calculations. Using the excited state dynamics of ethylene as a test case, we assessed the ability of X-ray absorption spectroscopy to project out the electronic character of complex wavepacket dynamics, and evaluated the sensitivity of the calculated spectra to large amplitude nuclear motion. In particular, we demonstrate the pronounced sensitivity of the pre-edge region of the X-ray absorption spectrum to the electronic and structural evolution of the excited-state wavepacket. We conclude that ultrafast time-resolved X-ray absorption spectroscopy may become a powerful tool in the interrogation of excited state non-adiabatic molecular dynamics.

Excited State Structural Dynamics Probed with Time-Resolved Sulfur K-Edge X-Ray Absorption Spectroscopy

2015 ◽  
pp. 403-406 ◽  
Author(s):  
Matthew Ross ◽  
Benjamin E. Van Kuiken ◽  
Mathew L. Strader ◽  
Amy Cordones-Hahn ◽  
Hana Cho ◽  
...  
Keyword(s):  
Excited State ◽  
Absorption Spectroscopy ◽  
Structural Dynamics ◽  
Time Resolved ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Structure tracking of nuclear wave packet oscillations by femtosecond time-resolved X-ray absorption spectroscopy

Impact ◽  
2020 ◽  
Vol 2020 (5) ◽  
pp. 10-12
Author(s):  
Tetsuo Katayama
Keyword(s):  
Electronic Structure ◽  
Synchrotron Radiation ◽  
Wave Packet ◽  
Electromagnetic Radiation ◽  
Absorption Spectroscopy ◽  
Time Resolved ◽  
X Ray ◽  
X Ray Absorption ◽  
Radiation Research ◽  
Research Institute

Progress in technology in recent decades has brought not only huge leaps in our knowledge across many fields, but has also led to the development of new tools that help and support the pursuit of such knowledge. Spectroscopy, the study of the interaction between matter and electromagnetic radiation, is used in chemistry, physics, astronomy and other fields, and allows scientists to investigate the physical and electronic structure as well as composition of materials. A number of techniques, including X-ray spectroscopy, have been developed to detect and measure materials in this way. Dr Tetsuo Katayama, from the Japan Synchrotron Radiation Research Institute (JASRI), is part of a team furthering research in this field.

scholarly journals Probing the Excited State of Methylcobalamin Using Polarized Time-Resolved X-ray Absorption Spectroscopy

2019 ◽  
Vol 123 (28) ◽  
pp. 6042-6048 ◽  
Author(s):  
Lindsay B. Michocki ◽  
Nicholas A. Miller ◽  
Roberto Alonso-Mori ◽  
Alexander Britz ◽  
Aniruddha Deb ◽  
...  
Keyword(s):  
Excited State ◽  
Absorption Spectroscopy ◽  
Time Resolved ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Towards Understanding Excited-State Properties of Organic Molecules Using Time-Resolved Soft X-ray Absorption Spectroscopy

2021 ◽  
Vol 22 (24) ◽  
pp. 13463
Author(s):  
Holger Stiel ◽  
Julia Braenzel ◽  
Adrian Jonas ◽  
Richard Gnewkow ◽  
Lisa Theresa Glöggler ◽  
...  
Keyword(s):  
Excited State ◽  
Absorption Spectroscopy ◽  
Density Functional ◽  
Organic Molecules ◽  
Optical Pump ◽  
Time Resolved ◽  
X Ray ◽  
Metal Free ◽  
Vis Spectroscopy ◽  
X Ray Absorption

The extension of the pump-probe approach known from UV/VIS spectroscopy to very short wavelengths together with advanced simulation techniques allows a detailed analysis of excited-state dynamics in organic molecules or biomolecular structures on a nanosecond to femtosecond time level. Optical pump soft X-ray probe spectroscopy is a relatively new approach to detect and characterize optically dark states in organic molecules, exciton dynamics or transient ligand-to-metal charge transfer states. In this paper, we describe two experimental setups for transient soft X-ray absorption spectroscopy based on an LPP emitting picosecond and sub-nanosecond soft X-ray pulses in the photon energy range between 50 and 1500 eV. We apply these setups for near-edge X-ray absorption fine structure (NEXAFS) investigations of thin films of a metal-free porphyrin, an aggregate forming carbocyanine and a nickel oxide molecule. NEXAFS investigations have been carried out at the carbon, nitrogen and oxygen K-edge as well as on the Ni L-edge. From time-resolved NEXAFS carbon, K-edge measurements of the metal-free porphyrin first insights into a long-lived trap state are gained. Our findings are discussed and compared with density functional theory calculations.

scholarly journals Elucidating the Nature of the Excited State of a Heteroleptic Copper Photosensitizer by using Time-Resolved X-ray Absorption Spectroscopy

2018 ◽  
Vol 24 (24) ◽  
pp. 6464-6472 ◽  
Author(s):  
Dooshaye Moonshiram ◽  
Pablo Garrido-Barros ◽  
Carolina Gimbert-Suriñach ◽  
Antonio Picón ◽  
Cunming Liu ◽  
...  
Keyword(s):  
Excited State ◽  
Absorption Spectroscopy ◽  
Time Resolved ◽  
X Ray ◽  
X Ray Absorption
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