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

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

Research output: Contribution to journalArticle

4 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 languageEnglish
Article number204105
JournalJournal of Chemical Physics
Volume144
Issue number20
DOIs
Publication statusPublished - May 28 2016

Fingerprint

Excited states
Density functional theory
density functional theory
excitation
Electron transitions
X ray spectroscopy
Ground state
pyrenes
X rays
x rays
formalism
ground state
Experiments
electronics
spectroscopy

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Sequential double excitations from linear-response time-dependent density functional theory. / Mosquera, Martín A.; Chen, Lin X.; Ratner, Mark A; Schatz, George C.

In: Journal of Chemical Physics, Vol. 144, No. 20, 204105, 28.05.2016.

Research output: Contribution to journalArticle

@article{d61181c836e047b980df4a82c3f30909,
title = "Sequential double excitations from linear-response time-dependent density functional theory",
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}",
year = "2016",
month = "5",
day = "28",
doi = "10.1063/1.4950876",
language = "English",
volume = "144",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "20",

}

TY - JOUR

T1 - Sequential double excitations from linear-response time-dependent density functional theory

AU - Mosquera, Martín A.

AU - Chen, Lin X.

AU - Ratner, Mark A

AU - Schatz, George C

PY - 2016/5/28

Y1 - 2016/5/28

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84971221617&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84971221617&partnerID=8YFLogxK

U2 - 10.1063/1.4950876

DO - 10.1063/1.4950876

M3 - Article

AN - SCOPUS:84971221617

VL - 144

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 20

M1 - 204105

ER -