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 |
Fingerprint
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 journal › Article
}
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
VL - 144
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 20
M1 - 204105
ER -