Time-dependent Schrödinger equation for molecular core-hole dynamics
Abstract
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:
-
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1393932
- Alternate Identifier(s):
- OSTI ID: 1342438
- Grant/Contract Number:
- AC02-06CH11357
- Resource 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)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS
Citation Formats
Picón, A. Time-dependent Schrödinger equation for molecular core-hole dynamics. United States: N. p., 2017.
Web. doi:10.1103/PhysRevA.95.023401.
Picón, A. Time-dependent Schrödinger equation for molecular core-hole dynamics. United States. https://doi.org/10.1103/PhysRevA.95.023401
Picón, A. Wed .
"Time-dependent Schrödinger equation for molecular core-hole dynamics". United States. https://doi.org/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 = {Wed Feb 01 00:00:00 EST 2017},
month = {Wed Feb 01 00:00:00 EST 2017}
}
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