Spin State Dependence of Second Hyperpolarizabilities of Zethrenes
Journal Article
·
· AIP Conference Proceedings
- Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531 (Japan)
- Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043 (Japan)
- Photonics Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Ikeda, Osaka 563-8577 (Japan)
- Laboratoire de Chimie Theorique Appliquee Facultes Universitaires Notre-Dame de la Paix (FUNDP), rue de Bruxelles, 61, 5000 Namur (Belgium)
The hybrid density functional theory calculations are applied to the elucidation of the relationship between the spin state and the second hyperpolarizabilities ({gamma}) of diradical molecules, singlet and triplet zethrenes. The longitudinal {gamma} values of singlet zethrenes with intermediate diradical character are found to be significantly reduced in the triplet state due to the Pauli principle, while the feature is reduced when increasing the length of middle ring regions, i.e., when increasing the diradical character.
- OSTI ID:
- 21251370
- Journal Information:
- AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1046; ISSN APCPCS; ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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