Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 14, Issue 4, Pages 1998-2006Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.7b01279
Keywords
-
Funding
- US Department of Energy [DE-SC0006863]
- US National Science Foundation [CHE-1565520, CHE-1464497]
- STF at the University of Washington
- National Science Foundation [MRI-1624430]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1624430, 1565520] Funding Source: National Science Foundation
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1464497] Funding Source: National Science Foundation
Ask authors/readers for more resources
X-ray absorption spectroscopy is a powerful technique to probe local electronic and nuclear structure. There has been extensive theoretical work modeling K-edge spectra from first principles. However, modeling L-edge spectra directly with density functional theory poses a unique challenge requiring further study. Spin orbit coupling must be included in the model, and a noncollinear density functional theory is required. Using the real-time exact two-component method, we are able to variationally include one-electron spin orbit coupling terms when calculating the absorption spectrum. The abilities of different basis sets and density functionals to model spectra for both closed- and open-shell systems are investigated using SiCl4 and three transition metal complexes, TiCl4, CrO2Cl2, and [FeCl6](3-). Although we are working in the real-time framework, individual molecular orbital transitions can still be recovered by projecting the density onto the ground state molecular orbital space and separating contributions to the time evolving dipole moment.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available