X-ray linear and non-linear spectroscopy of the ESCA molecule

Nenov, Artur; Segatta, Francesco; Bruner, Adam; Mukamel, Shaul; Garavelli, Marco

doi:10.1063/1.5116699

Title: X-ray linear and non-linear spectroscopy of the ESCA molecule

Journal Article · 18 September 2019 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5116699 · OSTI ID:1613248

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Univ. degli Studi di Bologna (Italy)
Univ. of California, Irvine, CA (United States)

Linear and nonlinear X-ray spectroscopy hold the promise to provide a complementary tool to the available ample body of terahertz to UV spectroscopic techniques, disclosing information about the electronic structure and the dynamics of a large variety of systems, spanning from transition metals to organic molecules. While experimental free electron laser facilities continue to develop, theory may take the lead in modeling and inspiring new cutting edge experiments, paving the way to their future use. As an example, the not-yet-available two-dimensional coherent X-ray spectroscopy (2DCXS), conceptually similar to 2D-NMR, is expected to provide a wealth of information about molecular structure and dynamics with an unprecedented level of detail. In the present contribution, we focus on the simulation of linear and non-linear (2DCXS) spectra of the ESCA molecule. The molecule has four inequivalent carbon K-edges and has been widely used as a benchmark for photoelectron spectroscopy. Here, two theoretical approaches for the computation of the system manifold of states, namely, TDDFT and RASSCF/RASPT2, are compared, and the possible signals that may appear in a 2DCXS experiment and their origin are surveyed.

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Research Organization:: Univ. of California, Irvine, CA (United States); Univ. of Bologna (Italy)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0019484

OSTI ID:: 1613248

Alternate ID(s):: OSTI ID: 1865263

Journal Information:: Journal of Chemical Physics, Vol. 151, Issue 11; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 15 works

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Title: X-ray linear and non-linear spectroscopy of the ESCA molecule

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