We have studied a three-dimensional time-dependent quantum dynamics of He - O2 inelastic scattering by using a recently published ab initio potential energy surface. The state-to-state transition probabilities at zero total angular momentum have been calculated in the energy range of 0.12-0.59 eV, and the product rotational distributions are extracted. J-shifting approximation is used to estimate the probabilities for J > 0. The integral cross sections and thermal rate constants are then calculated.
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http://dx.doi.org/10.1021/ct050026m | DOI Listing |
J Phys Chem A
January 2025
Faculty of Pharmaceutical Sciences, Toho University, 2-2-1 Miyama, Funabashi, Chiba 274-8510, Japan.
In this study, the radiative and nonradiative decay pathways from the first singlet excited states (denoted as S) of three bithiophene-fused isoquinolines were investigated by using the mixed-reference spin-flip time-dependent density functional theory approach. These isoquinolines, which are prepared via [2 + 2 + 2] cycloaddition reactions between three types of bithiophene-linked diynes and nitriles, exhibit different fluorescence quantum yields in response to the positions of their sulfur atoms. The decay processes, including the fluorescence emission and internal conversion, were considered.
View Article and Find Full Text PDFSpectrochim Acta A Mol Biomol Spectrosc
December 2024
Department of Chemistry, Faculty of Science, Gazi University, Yenimahalle, Ankara 06560, Turkey. Electronic address:
Coumarin compounds have heterocyclic core with different properties such as high quantum yields, broad Stokes shifts, and superior photophysical and biological activity. It is known that fluorescence properties increase with increased intramolecular charge transfer in systems where electron-withdrawing or donor groups are attached to different positions of the coumarin compound. When these compounds interact with analytes in the environment, the analytes in the environment can be detected by quenching or increasing fluorescence.
View Article and Find Full Text PDFChem Asian J
December 2024
Department of Chemistry, Indian Institute of Technology Tirupati, Tirupati, A.P 517619, India.
Visible-light absorbing metal-free organic dyes are of increasing demand for various optoelectronic applications because of their great structure-function tunability through chemical means. Several dyes also show huge potential in triplet photosensitization, generating reactive singlet oxygen. Understanding the structure-property relationships of many well-known fluorescein dyes is of paramount importance in designing next-generation energy efficient dyes, which is currently limited.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Department of Chemical Engineering, Birla Institute of Technology and Science, Pilani, Rajasthan 333031, India.
Naphthalenediimide (NDI)-based donor-acceptor co-polymers with tunable electronic, optical, mechanical, and transport properties have shown immense potential as n-type conducting polymers in organic (opto)electronics. During the operation, the polymers undergo reduction at different charged states, which alters their (opto)electronic properties mainly due to the formation of the quasiparticles, polaron/bipolaron. The theoretical study based on quantum mechanical calculations can provide us with a detailed understanding of their (opto)electronic properties, which is missing to a great extent.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.
In a previous publication [S. E. Schrader et al.
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