Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 144, Issue 20, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4950876
Keywords
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Funding
- Ultrafast Initiative of the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, through Argonne National Laboratory [DE-AC02-06CH11357]
- DOE [DOE DE-FG02-10ER16153]
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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. Published by AIP Publishing.
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