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Title: Time-dependent Schrödinger equation for molecular core-hole dynamics

X-ray spectroscopy is an important tool for the investigation of matter. X rays primarily interact with inner-shell electrons, creating core (inner-shell) holes that will decay on the time scale of attoseconds to a few femtoseconds through electron relaxations involving the emission of a photon or an electron. Furthermore, the advent of femtosecond x-ray pulses expands x-ray spectroscopy to the time domain and will eventually allow the control of core-hole population on time scales comparable to core-vacancy lifetimes. For both cases, a theoretical approach that accounts for the x-ray interaction while the electron relaxations occur is required. We describe a time-dependent framework, based on solving the time-dependent Schrödinger equation, that is suitable for describing the induced electron and nuclear dynamics.
Authors:
 [1]
  1. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Grant/Contract Number:
AC02-06CH11357
Type:
Accepted Manuscript
Journal Name:
Physical Review A
Additional Journal Information:
Journal Volume: 95; Journal Issue: 2; Journal ID: ISSN 2469-9926
Publisher:
American Physical Society (APS)
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS
OSTI Identifier:
1393932
Alternate Identifier(s):
OSTI ID: 1342438

Picón, A. Time-dependent Schrödinger equation for molecular core-hole dynamics. United States: N. p., Web. doi:10.1103/PhysRevA.95.023401.
Picón, A. Time-dependent Schrödinger equation for molecular core-hole dynamics. United States. doi:10.1103/PhysRevA.95.023401.
Picón, A. 2017. "Time-dependent Schrödinger equation for molecular core-hole dynamics". United States. doi:10.1103/PhysRevA.95.023401. https://www.osti.gov/servlets/purl/1393932.
@article{osti_1393932,
title = {Time-dependent Schrödinger equation for molecular core-hole dynamics},
author = {Picón, A.},
abstractNote = {X-ray spectroscopy is an important tool for the investigation of matter. X rays primarily interact with inner-shell electrons, creating core (inner-shell) holes that will decay on the time scale of attoseconds to a few femtoseconds through electron relaxations involving the emission of a photon or an electron. Furthermore, the advent of femtosecond x-ray pulses expands x-ray spectroscopy to the time domain and will eventually allow the control of core-hole population on time scales comparable to core-vacancy lifetimes. For both cases, a theoretical approach that accounts for the x-ray interaction while the electron relaxations occur is required. We describe a time-dependent framework, based on solving the time-dependent Schrödinger equation, that is suitable for describing the induced electron and nuclear dynamics.},
doi = {10.1103/PhysRevA.95.023401},
journal = {Physical Review A},
number = 2,
volume = 95,
place = {United States},
year = {2017},
month = {2}
}