Approximate theoretical normal and resonant Auger spectra for a series of methylcyano ketones were calculated. Compared with our previous procedure, a set of initial molecular orbitals (MOs) for Auger decay probability calculations of the normal Auger process was modified by changing from a set of ground state MOs to a set of core-holed MOs. For the resonant Auger process, a set of MOs was also modified in the same manner. Furthermore, the bond dissociation factor, which we introduced in the previous article, was also calculated to estimate the bond strength after Auger decay. The site-selectivity for a series of methylcyano ketones was qualitatively explained, but a significant state-specificity was not observed. Molecular size dependence after Auger decay was also discussed.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1002/jcc.10284 | DOI Listing |
J Phys Chem A
January 2025
Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States.
We present ab initio calculations of the resonant Auger spectrum of benzene. In the resonant process, Auger decay ensues following the excitation of a core-level electron to a virtual orbital. Hence, resonant Auger decay gives rise to higher-energy Auger electrons compared to nonresonant decay.
View Article and Find Full Text PDFNanoscale
January 2025
The Canter for Photochemical Sciences and Department of Physics, Bowling Green State University, Bowling Green, Ohio 43403, USA.
Laser diodes based on solution-processed semiconductor quantum dots (QDs) present an economical and color-tunable alternative to traditional epitaxial lasers. However, their efficiency is significantly limited by non-radiative Auger recombination, a process that increases lasing thresholds and diminishes device longevity through excessive heat generation. Recent advancements indicate that these limitations can be mitigated by employing spherical quantum wells, or quantum shells (QSs), in place of conventional QDs.
View Article and Find Full Text PDFMicroorganisms
November 2024
Departamento de Sanidad Vegetal, Facultad de Ciencias Agronómicas, Universidad de Chile, Santiago 8820808, Chile.
The wood decay fungi and severely threaten the worldwide cultivation of sweet cherry trees ( L.). Both fungi cause similar symptoms, including vascular necrosis, which leads to branch and twig dieback.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Jožef Stefan Institute, Jamova cesta 39, 1000 Ljubljana, Slovenia.
We present an theoretical method to calculate the resonant Auger spectrum in the presence of ultrafast dissociation. The method is demonstrated by deriving the L-VV resonant Auger spectrum mediated by the 2pσ* resonance in HCl, where the electronic Auger decay and nuclear dissociation occur on the same time scale. The Auger decay rates are calculated within the one-center approximation and are shown to vary significantly with the inter-nuclear distance.
View Article and Find Full Text PDFMol Pharm
January 2025
Princess Margaret Cancer Centre, University Health Network, Toronto M5G 1L7, Canada.
Thallium-201 is an Auger electron-emitting radionuclide with significant potential for targeted molecular radiotherapy of cancer. It stands out among other Auger electron emitters by releasing approximately 37 Auger and Coster-Kronig electrons per decay, which is one of the highest numbers in its category. It has also a convenient half-life of 73 h, a stable daughter product, established production methods, and demonstrated high radiotoxicity.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!