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 |
|---|---|
| Article number | 204105 |
| Journal | Journal of Chemical Physics |
| Volume | 144 |
| Issue number | 20 |
| DOIs | |
| Publication status | Published - May 28 2016 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Mosquera, M. A., Chen, L. X., Ratner, M. A., & Schatz, G. C. (2016). Sequential double excitations from linear-response time-dependent density functional theory. Journal of Chemical Physics, 144(20), [204105]. https://doi.org/10.1063/1.4950876