TD-DFT calculations of one- and two-photon absorption in Coumarin C153 and Prodan: attuning theory to experiment
Abstract
TD-DFT calculations of two-photon absorption (2PA) and the permanent electric dipole moment change (Δμ) of C153 and Prodan in toluene and DMSO are benchmarked relative to accurate experimental data to reveal the best performing methods.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2017
- Source ID
- 10.1039/c7cp04735e
Entities
People
- Aleksander Rebane
- Aleksander Trummal
- Merle Uudsemaa
- Patrik R. Callis
- Sophie De Reguardati
Organizations
- Air Force Office of Scientific Research
- European Regional Development Fund
- Montana State University
- National Institute of Chemical Physics and Biophysics
- United States Army
- Yusuf Hamied Department of Chemistry