title: Approaching Phosphorescence Lifetimes in Solution: The Two-Component Polarizable-Embedding Approximate Coupled-Cluster Method.
abstract: Theoretical description of phosphorescence lifetimes in the condensed phase requires a method that takes into account both spin-orbit coupling and solvent-solute interactions. To obtain such a method, we have coupled our recently developed two-component coupled-cluster method with singles and approximated doubles to a polarizable environment. With this new method, we investigate how different solvents effect the electronic phosphorescence energies and lifetimes of 4H-pyran-4-thione.
authors.affiliation: Institute of Physical Chemistry, Theoretical Chemistry Group, Karlsruhe Institute of Technology , KIT Campus South, P.O. Box 6980, 76049 Karlsruhe, Germany.
authors.forename: Katharina
authors.initials: K
authors.lastname: Krause
authors.affiliation: Mulliken Center for Theoretical Chemistry, Institute of Physical and Theoretical Chemistry, University of Bonn , Beringstraße 4, 53115 Bonn, Germany.
authors.forename: Mirko
authors.initials: M
authors.lastname: Bauer
authors.affiliation: Institute of Physical Chemistry, Theoretical Chemistry Group, Karlsruhe Institute of Technology , KIT Campus South, P.O. Box 6980, 76049 Karlsruhe, Germany.
authors.forename: Wim
authors.initials: W
authors.lastname: Klopper