Abstract
Traditional UV/vis and X-ray spectroscopies focus mainly on the study of excitations starting exclusively from electronic ground states. However there are many experiments where transitions from excited states, both absorption and emission, are probed. In this work we develop a formalism based on linear-response time-dependent density functional theory to investigate spectroscopic properties of excited states. We apply our model to study the excited-state absorption of a diplatinum(II) complex under X-rays, and transient vis/UV absorption of pyrene and azobenzene.
| Original language | English (US) |
|---|---|
| Article number | 204105 |
| Journal | Journal of Chemical Physics |
| Volume | 144 |
| Issue number | 20 |
| DOIs | |
| State | Published - May 28 2016 |
Funding
We acknowledge support for this work from the Ultrafast Initiative of the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, through Argonne National Laboratory under Contract No. DE-AC02-06CH11357. For vis-UV development we acknowledge the DOE, under Grant No. DOE DE-FG02-10ER16153. M.A.M. is grateful to Carlos Borca, Nicholas Jackson, and Dr. Inkoo Kim and Dr. Amrit Poudel, for productive discussions.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry