Category Ranking
98%
Total Visits
921
Avg Visit Duration
2 minutes
Citations
20
Article Abstract
A precise analytical potential energy surface (PES) of HCO(X2A') is fitted from a great quantity of ab initio energy points computed with the multi-reference configuration interaction method and aug-cc-pV(Q/5)Z basis sets. The whole energy points extrapolated to the complete basis set limit are fitted by the many-body expansion formula. The calculated topographic characteristics are analyzed and compared with the existing work to prove the precision of the present HCO(X2A') PES. By utilizing the time-dependent wave packet and quasi-classical trajectory methods, the reaction probabilities, integral cross sections, and rate constants are computed. The results are compared in detail with the former results carried out on the other PES. Moreover, the provided information on stereodynamics leads to an in-depth understanding of the role of collision energy in product distribution.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/5.0151560 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Differential ligation alters electronic state and coupling signals of iron-sulfur clusters in flavin-based electron bifurcation.
J Inorg Biochem
September 2025
National Renewable Energy Laboratory, Biosciences Center, Golden, CO, USA. Electronic address:
Flavin-based electron bifurcation (FBEB) is employed by microorganisms for controlling pools of redox equivalents by reversibly splitting electron pairs into high- and low-energy levels from an initial midpoint potential. Our ability to harness this phenomenon is crucial for biocatalytic design which is limited by our understanding of energy coupling in the bifurcation system. In Pyrococcus furiosus, FBEB is carried out by the NADH-dependent ferredoxin:NADP-oxidoreductase (NfnSL), coupling the uphill reduction of ferredoxin in NfnL to the downhill reduction of NAD in NfnS from oxidation of NADPH.
View Article and Find Full Text PDFKCuS: A Layered Inorganic Chalcogenide Semiconductor as a Promising Light Absorber.
Inorg Chem
September 2025
Department of Energy Science and Engineering, Indian Institute of Technology Bombay, Mumbai 400076, India.
A potential replacement that alleviates the shortcomings of the dominant light absorber materials used in solar photovoltaics has been synthesized, and its microstructural, electronic structure, and optical properties have been investigated. KCuS crystals were synthesized by the carbonate method. Transmission electron microscopy (TEM) established [010] as the growth direction of the needle-like monoclinic crystals.
View Article and Find Full Text PDFPicric Acid Removal from Water Using an Anion-Coordination-Based Supramolecular Organic Framework.
J Am Chem Soc
September 2025
Key Laboratory of Catalysis and Energy Materials Chemistry of Ministry of Education & Hubei Key Laboratory of Catalysis and Materials Science, South-Central Minzu University, Wuhan 430074, China.
In contrast to metal ions that have been routinely used to construct metal-organic frameworks (MOFs), anions have rarely been used as essential coordination centers in supramolecular organic frameworks (SOFs). In this work, we present a SOF, , based on the coordination of chloride anions and a flexible oligopyrrole. Owing to the multiple interactions between individual oligopyrrole molecules and an A-B-C-style stacking of the 2D honeycomb layers, crystalline exhibits reasonable thermal stability and retains its structure upon desolvation.
View Article and Find Full Text PDFIonic Liquid Engineered Defect-Driven Green Emitting Zero-Dimensional CsPbBr Microdisks.
J Phys Chem Lett
September 2025
School of Chemical Sciences, National Institute of Science Education and Research (NISER), An OCC of Homi Bhabha National Institute Jatni, Khurda, Bhubaneswar 752050, Odisha, India.
Quantum-confined perovskites represent an emerging class of materials with great potential for optoelectronic applications. Specifically, zero-dimensional (0D) perovskites have garnered significant attention for their unique excitonic properties. However, achieving phase-pure, size-tunable 0D perovskite materials and gaining a clear understanding of their photophysical behavior remains challenging.
View Article and Find Full Text PDFHydrogen-Bond-Directed Chirality Transfer in Helical Polyacetylene-Perovskite-PDMS Elastomeric Films for Stretching-Tunable Multicolor Circularly Polarized Luminescence.
ACS Appl Mater Interfaces
September 2025
State Key Laboratory of Chemical Resource Engineering, Beijing 100029, China.
Circularly polarized luminescence (CPL) has emerged as a critical technology for anticounterfeiting and optical display applications due to its unique chiroptical properties. We report a multicolor CPL-emitting elastomeric film (P37/PSK@SiO-PDMS) that synergistically combines chiral helical polyacetylene (P37) and a surface-engineered perovskite (PSK@SiO) through hydrogen-bond-directed assembly. Confinement within the PDMS matrix drives P37 to self-assemble into a chiral supramolecular structure through hydrogen bonding, inducing a chiroptical inversion.
View Article and Find Full Text PDF