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A protocol for the investigation of the intramolecular vibrational energy redistribution problem: the isomerization of nitrous acid as a case of study.
Phys Chem Chem Phys
January 2025
Institute of Chemistry, Department of Fundamental Chemistry, University of São Paulo, Av. Prof. Lineu Prestes, 748 - Butantã, São Paulo, 05508-900, Brazil.
The conformational isomerization of nitrous acid (HONO) promoted by excitation of the or stretching normal coordinates is the first observed case of an infrared-induced photochemical reaction. The energy captured by the excited normal modes is redistributed into a highly excited vibrational level of the torsion normal coordinate, which is the isomerization reaction coordinate. Herein, we present simple numerical methods to qualitatively investigate the coupling between the normal coordinates and the possible gateways for vibrational energy redistribution leading to the isomerization process.
View Article and Find Full Text PDFTorsion-Vibration Interactions in S and S Phenylsilane.
J Phys Chem A
January 2025
College of Science and Engineering, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia.
We report the results of a study of the interaction between torsion and the low frequency out-of-plane silyl wag vibration in the ground, S, and excited, S, electronic states of phenylsilane. These studies follow the observation of interactions between methyl torsion and the out-of-plane methyl wagging vibration in toluene, several fluoro-substituted toluenes and -methylpyrrole. The interaction leads to various spectroscopic constants becoming divorced from their usual physical meaning.
View Article and Find Full Text PDFStudy on the Influence of External Electric Field Control and Vibrational Quantum Effect on the Charge Separation Mechanism in Fullerene-Based Systems.
J Phys Chem A
January 2025
College of Physics, Liaoning University, Shenyang 110036, China.
Based on the DCV-C system of fullerene acceptor organic solar cell active materials, the charge transfer process of D-A type molecular materials under the action of an external electric field () was explored. Within the range of electric field application, the excited state characteristics exhibit certain regular changes. Based on reducing the excitation energy, the excitation mode shows a trend of developing toward low excited states.
View Article and Find Full Text PDFDecoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solution.
J Chem Phys
January 2025
Science Institute and Faculty of Physical Sciences, University of Iceland, Reykjavík, Iceland.
Understanding the ultrafast vibrational relaxation following photoexcitation of molecules in a condensed phase is essential to predict the outcome and improve the efficiency of photoinduced molecular processes. Here, the vibrational decoherence and energy relaxation of a binuclear complex, [Pt2(P2O5H2)4]4- (PtPOP), upon electronic excitation in liquid water and acetonitrile are investigated through direct adiabatic dynamics simulations. A quantum mechanics/molecular mechanics (QM/MM) scheme is used where the excited state of the complex is modeled with orbital-optimized density functional calculations while solvent molecules are described using potential energy functions.
View Article and Find Full Text PDFDamping Optimization and Energy Absorption of Mechanical Metamaterials for Enhanced Vibration Control Applications: A Critical Review.
Polymers (Basel)
January 2025
Department of Mechanical Engineering, King Fahd University of Petroleum & Minerals, Dhahran 31261, Saudi Arabia.
Metamaterials are pushing the limits of traditional materials and are fascinating frontiers in scientific innovation. Mechanical metamaterials (MMs) are a category of metamaterials that display properties and performances that cannot be realized in conventional materials. Exploring the mechanical properties and various aspects of vibration and damping control is becoming a crucial research area.
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