Quantum mechanical studies of vibrational and rotational state-resolved differential cross sections, integral cross sections, and transition probabilities for both the elastic/inelastic and charge transfer processes have been carried out at collision energies of 4.67, 6, 7.3, and 10 eV using the vibrational close-coupling rotational infinite-order sudden approach. The dynamics has been performed employing our newly obtained quasidiabatic potential energy surfaces which were generated using ab initio procedures and Dunning's correlation-consistent-polarized quadrupole zeta basis set. The present theoretical results for elastic/inelastic processes provide an overall excellent agreement with the available experimental data and they are also found to be almost similar to that obtained in earlier theoretical results using the ground electronic potential energy surface, lending credence to the accuracy and reliability of the quasidiabatic potential energy surfaces. The results for the complementary charge transfer processes are also presented at these energies.
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http://dx.doi.org/10.1063/1.2831505 | DOI Listing |
Commun Chem
January 2025
Faculty of Engineering, Hokkaido University, Kita 13, Nishi 8, Kita-ku, Sapporo, Hokkaido, 060-8628, Japan.
Photoinduced metal-to-ligand (or ligand-to-metal) charge-transfer (CT) states in metal complexes have been extensively studied toward the development of luminescent materials. However, previous studies have mainly focused on CT transitions between d- and π-orbitals. Herein, we report the demonstration of CT emission from 4f- to π-orbitals using a trivalent europium (Eu(III)) complex, supported by both experimental and theoretical analyses.
View Article and Find Full Text PDFSci Rep
January 2025
Departament de Fisica de la Materia Condensada, University of Barcelona, Marti i Franquès 1, 08028, Barcelona, Spain.
We present a nonlinear model of thermal field emission in resonant tunneling nanostructures with multiple barriers and potential wells, based on an accurate determination of the quantum potential shape and a rigorous solution of the Schrödinger equation, while considering thermal balance. The model applies to vacuum and semiconductor resonant tunnel diode and triode structures with two and three electrodes and to the general case of two-way tunneling with electrode heating. The complete balance of heat release and transfer is accounted for, with heat transport considered ballistic.
View Article and Find Full Text PDFNat Commun
January 2025
Department of Chemistry, University of Bath, Bath, BA2 7AY, UK.
Copper is ubiquitous as a structural material, and as a reagent in (bio)chemical transformations. A vast number of chemical reactions rely on the near-inevitable preference of copper for positive oxidation states to make useful compounds. Here we show this electronic paradigm can be subverted in a stable compound with a copper-magnesium bond, which conforms to the formal oxidation state of Cu(-I).
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January 2025
Laboratory of Materials, Nanotechnologies and Environment, Center of Sciences of Materials, Faculty of Sciences, Mohammed V University in Rabat, Avenue Ibn Battouta, BP:1014, 10000, Rabat, Morocco.
In this study, novel polyaniline-coated perovskite nanocomposites (PANI@CoTiO and PANI@NiTiO) were synthesized using an in situ oxidative polymerization method and evaluated for the photocatalytic degradation of Rhodamine B (RhB) a persistent organic pollutant. The nanocomposites displayed significantly enhanced photocatalytic efficiency compared to pure perovskites. The 1%wt PANI@NiTiO achieved an impressive 94% degradation of RhB under visible light after 180 min, while 1wt.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Zografou GR-15784, Greece.
The photophysical properties of five dyes, i.e., perylene, anthracene, aminoanthracene, 1,6-diphenylhexatriene, and 7-diethylamino-4-methylcoumarin, in solvent and attached to the poly(methyl methacrylate) (PMMA) polymer, were studied via DFT and TD-DFT calculations.
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