We have measured the dependence of the relative integral cross section of the reaction Li + HF → LiF + H on the collision energy (excitation function) using crossed molecular beams. By varying the intersection angle of the beams from 37° to 90° we covered the energy range 25 meV ≤ E(tr) ≤ 131 meV. We observe a monotonous rise of the excitation function with decreasing energy over the entire energy range indicating that a possible translational energy threshold to the reaction is significantly smaller than 25 meV. The steep rise is quantitatively recovered by a Langevin-type excitation function based on a vanishing threshold and a mean interaction potential energy ∝R(-2.5) where R is the distance between the reactants. To date all threshold energies deduced from ab initio potentials and zero-point vibrational energies are at variance with our results, however, our findings support recent quantum scattering calculations that predict significant product formation at collision energies far below these theoretical thresholds.
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http://dx.doi.org/10.1063/1.3664303 | DOI Listing |
PLoS One
January 2025
Faculty of Science and Technology, University of Canberra, Canberra, ACT, Australia.
We explore the efficacy of multimodal behavioral cues for explainable prediction of personality and interview-specific traits. We utilize elementary head-motion units named kinemes, atomic facial movements termed action units and speech features to estimate these human-centered traits. Empirical results confirm that kinemes and action units enable discovery of multiple trait-specific behaviors while also enabling explainability in support of the predictions.
View Article and Find Full Text PDFACS Catal
October 2024
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States.
A class of generated Lewis acid (LA) activated acridine complexes is reported, which act as potent photochemical catalysts for the oxidation of a variety of protected secondary amines. Acridine/LA complexes exhibit tunable excited state reduction potentials ranging from +2.07 to 2.
View Article and Find Full Text PDFSmall
January 2025
Department of Physics, Indian Institute of Technology Roorkee, Roorkee, 247667, India.
In this study, we investigate how modulating organic spacers in perovskites influences their X-ray detection performance and reveal the mechanism of low-dose detection with high sensitivity using femtosecond-transient absorption spectroscopy (fs-TAS). Particularly, we employ N,N,N',N'-tetramethyl-1,4-phenylenediammonium (TMPDA) and N,N-dimethylphenylene-p-diammonium (DPDA) as organic spacers to synthesize 2D perovskite single crystals (SCs). We find that DPDA-based SCs exhibit reduced interplanar spacing between inorganic layers, leading to increased lattice packing.
View Article and Find Full Text PDFSmall
January 2025
College of Chemistry Chemical Engineering and Materials Science, Collaborative Innovation Center of Suzhou Nano Science and Technology, National United Engineering Laboratory of Functionalized Environmental Adsorption Materials, Soochow University, Suzhou, 215123, China.
Although the design of photocatalysts incorporating donor-acceptor units has garnered significant attention for its potential to enhance the efficiency of the photocatalysis process, the primary bottleneck lies in the challenge of generating long-lived charge separation states during exciton separation. Therefore, a novel Janus-nanomicelles photocatalyst is developed using carbazole (Cz) as the donor unit, perylene-3,4,9,10-tetracarboxydiimide (PDI) with long-excited state as the acceptor unit and polyethylene glycol (PEG) as the hydrophilic segment through ROMP polymerization. After optimizing the ratio, Cz-PDI-PEG rapidly adsorbs bisphenol A (BPA) within 10 s through π-π interaction, hydrogen-bonding interaction, and hydrophobic interaction between BPA and hydrophobic blocks when exposed to aqueous humor and efficiently photodegrades BPA (50 ppm) within 120 min for water purification purposes due to its long-lived charge separation state and achieving the highest reported efficiency so far.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, P. R. China.
2-(2-Hydroxyphenyl)benzothiazole (HBT) derivatives with donor-π-acceptor (D-π-A) structure have received extensive attention as a class of excited state intramolecular proton transfer (ESIPT) compounds in the fields of biochemistry and photochemistry. The effects of electron-donors (triphenylamine and anthracenyl), the position of substituents and solvent polarity on the fluorescence properties and ESIPT mechanisms of HBT derivatives were investigated through time-dependent density functional theory (TDDFT) calculations. Potential energy curves (PECs) and frontier molecular orbitals (FMOs) reveal that the introduction of the triphenylamine group on the benzene ring enhances intramolecular HB, thereby benefiting the ESIPT process.
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