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DFT Approach for Predicting C NMR Shifts of Atoms Directly Coordinated to Pt: Scopes and Limitations.
Molecules
December 2024
Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center of RAS, 420088 Kazan, Russia.
In this study, comparative analysis of calculated and experimental C NMR shifts for a wide range of model platinum complexes showed that, on the whole, the theory reproduces the experimental data well. The chemical shifts of carbon atoms directly bonded to Pt can be calculated well only within the framework of the fully relativistic matrix Dirac-Kohn-Sham (mDKS) level ( = 0.9973, = 3.
View Article and Find Full Text PDFConformational Space of 3-Chloropropionic Acid in Gas Phase Explored by Rotational Spectroscopy.
J Phys Chem A
January 2025
Departamento de Química Física y Química Inorgánica, Facultad de Ciencias─I.U. CINQUIMA, Paseo de Belén, 7, 47011 Valladolid, Spain.
The conformational space of 3-chloropropionic acid has been studied under the isolated conditions of a supersonic expansion using Stark-modulated free-jet absorption millimeter-wave and centimeter-wave chirped-pulse Fourier transform microwave spectroscopy techniques. The rotational spectra originating from the three most stable conformers including Cl and Cl isotopologues were observed in both experiments using helium expansion while a partial conformational relaxation involving skeletal rearrangements takes place in an argon expansion. The rotational parameters, geometries, and energy order were determined from the experiment, allowing a comparison with quantum chemical predictions.
View Article and Find Full Text PDFThermodynamics of the Primordial Universe.
Entropy (Basel)
November 2024
Instituto de Astrofísica e Ciências do Espaço, Faculdade de Ciências da Universidade de Lisboa, Campo Grande, Edifício C8, 1749-016 Lisbon, Portugal.
This review delves into the pivotal primordial stage of the universe, a period that holds the key to understanding its current state. To fully grasp this epoch, it is essential to consider three fundamental domains of physics: gravity, particle physics, and thermodynamics. The thermal history of the universe recreates the extreme high-energy conditions that are critical for exploring the unification of the fundamental forces, making it a natural laboratory for high-energy physics.
View Article and Find Full Text PDFUnderstanding the puzzle of angular momentum conservation in beta decay and related processes.
Proc Natl Acad Sci U S A
November 2024
Department of Physics and Illinois Center for Advanced Studies of the Universe, University of Illinois, Urbana, IL 61801.
We ask the question of how angular momentum is conserved in electroweak interaction processes. To introduce the problem with a minimum of mathematics, we first raise the same issue in elastic scattering of a circularly polarized photon by an atom, where the scattered photon has a different spin direction than the original photon, and note its presence in scattering of a fully relativistic spin-1/2 particle by a central potential. We then consider inverse beta decay in which an electron is emitted following the capture of a neutrino on a nucleus.
View Article and Find Full Text PDFIon-acoustic solitons in a relativistic Fermi plasma at finite temperature.
Sci Rep
November 2024
Department of Mathematics, Saheed Nurul Islam Mahavidyalaya, Tentulia, 743 286, India.
The theory of ion-acoustic solitons in nonrelativistic fully degenerate plasmas and nonrelativistic and ultra-relativistic degenerate plasmas at low temperatures is known. We consider a multi-component relativistic degenerate electron-positron-ion plasma at finite temperatures. Specifically, we focus on the intermediate region where the particle's thermal energy and the rest mass energy do not differ significantly, i.
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