Sequential double excitations from linear-response time-dependent density functional theory

Martín A. Mosquera; Lin X. Chen; Mark A. Ratner; George C. Schatz

doi:10.1063/1.4950876

Sequential double excitations from linear-response time-dependent density functional theory

Martín A. Mosquera, Lin X. Chen, Mark A. Ratner, George C. Schatz

Northwestern University

Research output: Contribution to journal › Article › peer-review

12 Citations (Scopus)

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	https://doi.org/10.1063/1.4950876
Publication status	Published - May 28 2016

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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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.",

author = "Mosquera, {Mart{\'i}n A.} and Chen, {Lin X.} and Ratner, {Mark A.} and Schatz, {George C.}",

note = "Funding Information: 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. Publisher Copyright: {\textcopyright} 2016 Author(s).",

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AU - Chen, Lin X.

AU - Ratner, Mark A.

AU - Schatz, George C.

N1 - Funding Information: 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. Publisher Copyright: © 2016 Author(s).

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Sequential double excitations from linear-response time-dependent density functional theory

Abstract

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