Simulation of charge-transfer, UV-VIS and resonance Raman spectra of push–pull systems: a TDDFT and CASPT2 comparison
Author:
Affiliation:
1. Department of Fundamental Chemistry, Institute of Chemistry, University of São Paulo, Av. Prof. Lineu Prestes, 748, Butantã 05508-000, São Paulo-SP, Brazil
Abstract
Funder
Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
Conselho Nacional de Desenvolvimento Científico e Tecnológico
Fundação de Amparo à Pesquisa do Estado de São Paulo
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP04401C
Reference49 articles.
1. Resonance Raman studies of excited state structural displacements of conjugated polymers in donor/acceptor charge transfer complexes
2. Simulation of the Resonance Raman Spectrum for Uracil
3. Insights into Protein Structure and Dynamics by Ultraviolet and Visible Resonance Raman Spectroscopy
4. Computational molecular spectroscopy
5. Efficient simulation of overtones and combination bands in resonant Raman spectra
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