ct6b00239_si_001.pdf (125.48 kB)

Approaching Phosphorescence Lifetimes in Solution: The Two-Component Polarizable-Embedding Approximate Coupled-Cluster Method

Download (125.48 kB)
journal contribution
posted on 09.05.2016, 00:00 by Katharina Krause, Mirko Bauer, Wim Klopper
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.