Withdraw
Loading…
Theoretical Investigation Of The X-ray Stark Effect In Small Molecules
Wright, Catherine
Content Files


Loading…
Download Files
Loading…
Download Counts (All Files)
Loading…
Edit File
Loading…
Permalink
https://hdl.handle.net/2142/116852
Description
- Title
- Theoretical Investigation Of The X-ray Stark Effect In Small Molecules
- Author(s)
- Wright, Catherine
- Contributor(s)
- Matthews, Devin A.
- Datar, Avdhoot
- Issue Date
- 2022-06-21
- Keyword(s)
- Theory and Computation
- Abstract
- We perform a computational study of the Stark effect for X-ray absorption spectra, and analyze the electric field response through the orbital and geometry variation with the electric field strength and orientation. We utilize a combination of Q-Chem and CFOUR, using the powerful CVS-EOM-CCSD/aug-cc-pCVTZ method for treating the vertical x-ray absorption energies and transition properties. External electric fields are applied collinear to the molecular dipole moment and the molecular geometry and orientation (when allowed by symmetry) are optimized in the presence of the field. We discuss how the symmetry of the molecule affects the X-ray spectra and identify characteristic features for the finite-field spectra. A rich structure is observed in the variation of X-ray spectra with varying electric field strength.
- Publisher
- International Symposium on Molecular Spectroscopy
- Type of Resource
- text
- Genre of Resource
- Conference Paper / Presentation
- Language
- eng
- Handle URL
- https://hdl.handle.net/2142/116852
- DOI
- https://doi.org/10.15278/isms.2022.TL02
- Copyright and License Information
- Copyright 2022 held by the authors
Owning Collections
Manage Files
Loading…
Edit Collection Membership
Loading…
Edit Metadata
Loading…
Edit Properties
Loading…
Embargoes
Loading…