The IR spectra of CDF3 in the solid Ar and N2 matrices were measured and analyzed in the region of the Fermi polyads 2ν4/ν1/2ν2/ν4 + ν5, complicated by a close Fermi resonance ν4/ν3 + ν6. The symmetry lifting effect, observed in the N2 matrix, was found helpful for an accurate assignment of the individual components. The anharmonic calculation of the potential energy surface and the dipole moment function was performed on the MP2/aug-cc-pVTZ level. The unperturbed values of vibrational eigenstates were determined in the region of ν1 (CD stretching vibration) in both matrices. The experimental findings and theoretical analysis are in good agreement.
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http://dx.doi.org/10.1063/5.0158729 | DOI Listing |
J Comput Chem
January 2025
Department of Chemistry, Molecular Sciences Research Hub, Imperial College London, London, UK.
We report nonadiabatic dynamics computations on CH initiated on a coherent superposition of the five lowest cationic states, employing the Quantum Ehrenfest method. In addition to the totally symmetric carbon-carbon double bond stretch and carbon-hydrogen stretches, we see that the three non-totally symmetric modes become stimulated; torsion and three different CH stretching patterns. Thus, a coherent superposition of states, of the type involved in an attochemistry experiment, leads to the stimulation of specific non-totally symmetric motions.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
January 2025
Institut für Anorganische Chemie, Universität Kiel, Max-Eyth.-Str. 2, 24118 Kiel, Germany.
Reaction of Co(NCS) with 4-methyl-pyridine in water leads to the formation of single crystals of the title compound, [Co(NCS)(CHN)] . The asymmetric unit consists of two crystallographically independent thio-cyanate anions and two crystallographically independent 4-methyl-pyridine coligands in general positions, as well as of two different Co cations, of which one is located on a twofold rotational axis, whereas the second occupies a center of inversion. The methyl H atoms in both 4-methyl-pyridine ligands are disordered and were refined using a split model.
View Article and Find Full Text PDFEnviron Sci Pollut Res Int
January 2025
School of Applied Sciences, Centurion University of Technology and Management, Bhubaneswar, Odisha, India.
Contamination of water resources by artificial coloring agents and the increasing incidence of bacterial illnesses are two significant environmental and public health issues that are getting worse day by day. Traditional treatment techniques frequently fail to address these problems adequately in a sustainable and environmental friendly way. In response, our study presents a novel photocatalyst that demonstrates superior photodegradation capability and antibacterial qualities in catering the above issues.
View Article and Find Full Text PDFHeliyon
December 2024
College of Chemical and Biological Engineering, Shandong University of Science and Technology, Qingdao, China.
Nanoparticles have been extensively studied for many years due to their important roles in catalysis, metallurgy and high temperature superconductors. But, Nanoparticles are extremely unstable and easily react with other substances. So, to control the size and the shape of nanoparticles they must be stabilized.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Division of Energy, Matter and Systems, School of Science and Engineering, University of Missouri-Kansas City, Kansas City, Missouri 64110, USA.
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid molecular dynamics, which combines the recently introduced fast quasi-CMD (f-QCMD) method with fast CMD (f-CMD). In this scheme, molecules that are believed to suffer more seriously from the curvature problem of CMD, e.
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