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

6 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

Fingerprint

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Cite this

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

@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 = may

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 -

Access to Document

10.1063/1.4950876