Details

Autor(en) / Beteiligte

• Ghosh, Soumen
• Asher, Jason C.
• Gagliardi, Laura
• Cramer, Christopher J.
• Govind, Niranjan

Titel

A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics

Ist Teil von

• The Journal of chemical physics, 2019-03, Vol.150 (10), p.104103-104103

Ort / Verlag

United States: American Institute of Physics

Erscheinungsjahr

2019

Quelle

AIP Journals

Beschreibungen/Notizen

• We describe a new approach to extract information about an excited state wave function using a reduced orbital space molecular orbital decomposition approach for time-dependent density obtained from real-time dynamics. We also show how this information about the excited state wave function can be used to accelerate the convergence of real-time spectra and model excited state electron dynamics. We have combined this approach with our recent implementation of the real-time intermediate neglect of differential overlap for spectroscopy (INDO/S) to study the solvatochromic shift of Nile Red in acetone, ethanol, toluene and n-hexane solvents, and, for the first time, the excited state absorption spectra of coronene, 5,10,15,20-tetra(4-pyridyl)porphyrin (TPyP), zinc phthalocyanine, and nickel TPyP using a semiempirical Hamiltonian.