A theory of electron collisions with van der Waals clusters is developed which is capable of describing the vibrational Feshbach resonances (VFRs) recently observed in electron attachment to CO2 clusters. The calculations also predict vibrational excitation (VE) of one molecular unit in a cluster environment and demonstrate a strong influence of the VFRs on the VE cross sections.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/PhysRevLett.94.063201 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Dinitrogen Activation: A Novel Approach with P/B Intermolecular FLP.
J Phys Chem A
January 2025
School of Applied Science and Humanities, Haldia Institute of Technology, ICARE Complex, Haldia 721657, India.
This study explores the reactivity of a new intermolecular P/B frustrated Lewis pair in the context of dinitrogen activation through a push-pull mechanism. The ab initio molecular dynamics model known as atom-centered density matrix propagation plays a pivotal role in elucidating the weakly associated encounter complex. In-depth analysis, mainly through intrinsic reaction coordinate calculations, supports a single-step mechanism.
View Article and Find Full Text PDFEnhancing Catalytic Removal of Autoexhaust Soot Particles via the Modulation of Interfacial Oxygen Vacancies in Cu/CeO Catalysts.
Environ Sci Technol
January 2025
State Key Laboratory of Heavy Oil Processing, Key Laboratory of Optical Detection Technology for Oil and Gas, College of Science, China University of Petroleum, Beijing 102249, PR China.
The purification efficiency of autoexhaust carbon strongly depends on the heterogeneous interface structure between active metal and oxide, which can modulate the local electronic structure of defect sites to promote the activation of reactant molecules. Herein, the high-dispersion CuO clusters supported on the well-defined CeO nanorods were prepared using the complex deposition slow method. The formation of heteroatomic Cu-O-Ce interfacial structural units as active sites can capture electrons to achieve activation of the NO and O molecules.
View Article and Find Full Text PDFEffect of Exact Exchange on the Energy Landscape in Self-Consistent Field Theory.
J Chem Theory Comput
January 2025
Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K.
Density functional approximations can reduce the spin symmetry breaking observed for self-consistent field (SCF) solutions compared to Hartree-Fock theory, but the amount of exact Hartree-Fock (HF) exchange appears to be a key determinant in broken symmetry. To elucidate the precise role of exact exchange, we investigate the energy landscape of unrestricted Hartree-Fock and Kohn-Sham density functional theory for benzene and square cyclobutadiene, which provide paradigmatic examples of closed-shell and open-shell electronic structures, respectively. We find that increasing the amount of exact exchange leads to more local SCF minima, which can be characterized as combinatorial arrangements of unpaired electrons in the carbon π system.
View Article and Find Full Text PDFBiomimetic Confined Assembly of Plasmonic CuS from Electronic Waste for Rapid Photothermal Disinfection.
ACS Nano
January 2025
State Key Laboratory of Pollution Control and Resources Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai 200092, China.
Photothermal disinfection (PTD) offers promising potential for water purification due to its sustainable and broad-spectrum bactericidal properties, although it is hindered by slow charge separation in photosensitizers. Herein, we present a plasma-mediated PTD technique utilizing an efficient localized heating effect induced by incident light at specific wavelengths for rapid bacterial inactivation. A metallic CuS photosensitizer, derived from electronic waste through a biomimetic transmembrane confined-assembled strategy, facilitates collective and coherent oscillation of free electrons around Cu atoms in the near-infrared range.
View Article and Find Full Text PDFUnveiling next-generation organic photovoltaics: Quantum mechanical insights into non-fullerene donor-acceptor compounds.
Spectrochim Acta A Mol Biomol Spectrosc
January 2025
Department of Chemistry, Government College University Faisalabad, Faisalabad 38000 Pakistan; Dry Lab (Janjua.XYZ), Physical Chemistry and Computational Modelling (PCCM), Department of Chemistry, Government College University Faisalabad, Faisalabad 38000 Pakistan. Electronic address:
Organic photovoltaics (OPVs) have improved greatly in recent years in pursuit for efficient and sustainable energy conversion methods. Specifically, utilizing quantum chemistry approaches such as density functional theory (DFT), the electronic structures, energy levels, and charge transport characteristics of donor-π-acceptor (D-π-A) systems based on non-fullerene donor and acceptor molecules have been examined and synthesized. Non-fullerene acceptors offer several advantages over traditional fullerene-based materials, such as enhanced light absorption, modifiable energy levels, and reduced recombination losses.
View Article and Find Full Text PDFWant 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!