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.
authors.affiliation: Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208, USA.
authors.forename: Martín A
authors.initials: MA
authors.lastname: Mosquera
authors.affiliation: Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208, USA.
authors.forename: Lin X
authors.initials: LX
authors.lastname: Chen
authors.affiliation: Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208, USA.
authors.forename: Mark A
authors.initials: MA
authors.lastname: Ratner
authors.affiliation: Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208, USA.
authors.forename: George C
authors.initials: GC
authors.lastname: Schatz