Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/physrevd.47.4975 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Vibronic Coupling and Multiple Electronic States Effect in ABS and ECD Spectra: Three [7]Helicene Derivatives.
J Phys Chem A
January 2025
Department of Physics, Yantai University, Yantai 264005, China.
Vibronic coupling and multiple electronic states effect play a pivotal role in the molecular spectroscopy of large systems. Herein, we present a detailed theoretical study on the absorption (ABS) and electronic circular dichroism (ECD) spectra of three [7]helicene derivatives in chloroform, with a particular emphasis on the significance of vibronic coupling and the multiple electronic states effect in spectral simulations. The vertical gradient (VG) and vertical Hessian (VH) models, incorporating the Franck-Condon (FC) effect and Herzberg-Teller (HT) contribution, are considered in the vibronic calculations.
View Article and Find Full Text PDFPublisher Correction: Switchable long-distance propagation of chiral magnonic edge states.
Nat Mater
January 2025
School of Physics and Astronomy, Beijing Normal University, Beijing, China.
DFT Study of the Stability and Electronic Properties of Ni-Doped Defected (6,0) and (8,0) Single-Walled Carbon Nanotubes.
Materials (Basel)
December 2024
Faculty of Science and Technology, Norwegian University of Life Sciences, Drøbakveien 31, 1430 Ås, Norway.
The interaction of Ni with (6,0) and (8,0) zigzag carbon nanotube exterior surfaces containing two vacancies was studied using density functional theory (DFT). A two-vacancy defect was analysed in order to anchor Ni, and the pristine nanotube was also considered as a reference for each chirality. The adsorbed Ni stability and the nanotube's geometry and electronic structure were analysed before and after the adsorption.
View Article and Find Full Text PDFAnisotropy factor spectra for weakly allowed electronic transitions in chiral ketones.
Chemphyschem
December 2024
Freie Universität Berlin: Freie Universitat Berlin, Dahlem Center of Complex Quantum Systems and Fachbereich Physik, Arnimallee 14, 14195, Berlin, GERMANY.
Article Synopsis
- The study focuses on one-photon absorption and circular dichroism in three compounds: fenchone, camphor, and 3-methylcyclopentanone (3MCP).
- The results indicate that the transitions considered are weakly allowed, leading to significant anisotropies and necessitating the inclusion of non-Condon effects in theoretical models.
- Experimental data for 3MCP reveals that Herzberg-Teller corrections are essential to align theoretical predictions with observed features, underscoring the role of vibrational factors in electronic circular dichroism dynamics.
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!