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Low-energy electron driven reactions in 2-bromo-5-nitrothiazole.
J Chem Phys
January 2025
Institut für Ionenphysik und Angewandte Physik, Universität Innsbruck, Technikerstraße 25, A-6020 Innsbruck, Austria.
Thiazole derivatives are biologically relevant molecules, used also in pharmaceutical applications. Herein, we report results for electron attachment to 2-bromo-5-nitrothiazole (BNT) in the gas phase. Employing two crossed electron-molecule beam experiments, we determined the efficiency curves of various fragment anions as a function of the initial electron energy between about 0 and 10 eV as well as the emission angle and kinetic energy distributions of Br- and NO2- ions formed from a resonance near 4 eV.
View Article and Find Full Text PDFExcited electronic states of Na2 and K2: The potential for long-lived "reservoir" states leading to collision induced population inversions.
J Chem Phys
January 2025
The University of Alabama, Department of Chemistry and Biochemistry, Shelby Hall, Tuscaloosa, Alabama 35487-0336, USA.
Potential energy curves (PECs) for the spin-free (ΛS) and spin-orbit (Ω) states associated with the four lowest-lying dissociation channels of Na2 and K2 were calculated at the SA-CASSCF/SO-CASPT2/aug-cc-pwCVQZ-DK level. The PECs of Na2 were consistent with the experimental data and with the FS-CCSD (2,0) calculations, reproducing the double-well and the "shelf" character for some of the potentials of the excited states. For K2, the PECs behaved in a similar way and the spectroscopic parameters for the ground and the excited states are in good agreement with the available experimental values.
View Article and Find Full Text PDFRecent Advances in Ozone Photochemistry: A Lambda Doublet Propensity and Spin-Forbidden Channels.
Annu Rev Phys Chem
January 2025
2Department of Chemistry, Texas A&M University, College Station, Texas, USA; email:
Recent studies on ozone photodissociation in the Hartley and Huggins bands have provided new insights into the dissociation dynamics and product state distributions. A Λ-doublet propensity in the photodissociation has been identified through experiment and theory as the origin of the oscillatory O(a1Δ) rotational distributions and provides a promising diagnostic for determining the relative contributions of 3' and 3″ states in Huggins band spin-forbidden processes. Recent experiments on spin-forbidden dissociation have provided detailed information about the vibrational and rotational distributions of the O products and the branching ratios between the O electronic states, serving as a motivation for high-level theory.
View Article and Find Full Text PDFDehydration-enhanced Ion Recognition of Triazine Covalent Organic Frameworks for High-resolution Li+/Mg2+ Separation.
Angew Chem Int Ed Engl
January 2025
Hangzhou Dianzi University, College of Automation, CHINA.
The precise and rapid extraction of lithium from salt-lake brines is critical to meeting the global demand for lithium resources. However, it remains a major challenge to design ion-transport membranes with accurate recognition and fast transport path for the target ion. Here, we report a triazine covalent organic framework (COF) membrane with high resolution for Li+ and Mg2+ that enables fast Li+ transport while almost completely inhibiting Mg2+ permeation.
View Article and Find Full Text PDFPhotodissociation Dynamics of Formic Acid at 230 nm: A Computational Study of the CO and CO Forming Channels.
J Phys Chem A
January 2025
Department of Chemistry, National Chung Hsing University, Taichung 402, Taiwan.
Recent photolysis experiments with formic acid suggest that the roaming mechanism is a significant CO-forming pathway at a photolysis energy of 230 nm. While previous computational studies have identified multiple dissociation pathways for CO-forming channels, the dynamic features of these pathways remain poorly understood. This study investigates the dissociation dynamics of the CO + HO and CO + H channels in the ground state (S) of formic acid using direct dynamics simulation and the generalized multi-center impulsive model (GMCIM) at 230 nm.
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