Low-lying excited states of linear all- trans polyenes: the σ–π electron correlation and the description of ionic states
Year: 2025
Type: article
Abstract: B+u states are nearly degenerate, while MR-AQCC suggests that the ionic state lies approximately 0.2 eV below the covalent state. From a wavefunction perspective, the ionic state is consistently well-represented by a single HOMO-LUMO excitation, whereas the contribution of doubly excited configurations increases with chain length for both covalent states.
DOI: 10.1039/d5cp00339c
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: bronze
Funders: Texas Tech University, Fundação de Amparo à Pesquisa do Estado de São Paulo, Coordenação de Aperfeiçoamento de Pessoal de Nível Superior, Conselho Nacional de Desenvolvimento Científico e Tecnológico, Financiadora de Estudos e Projetos, Nemzeti Kutatási Fejlesztési és Innovációs Hivatal, Nemzeti Kutatási, Fejlesztési és Innovaciós Alap, National Research, Development and Innovation Office
Awards: G1127202280, G116629194, G1969543518, G2331862834, G2607590817, G2823776494, G3753370625, G4498650746, G6191138830, G6581278598, G6815844370, G827789252, Organic light emitting devices, energy converters via singlet fission and 0D/0D hybrid materials for hydrogen production: computational chemistry approach
OpenAlex ID: W4409078232