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Regularities and Anomalies in Neon Matrix Shifts of Hydrogen-Bonded O-H Stretching Fundamentals.
J Phys Chem A
August 2024
Department of Chemistry, Technical University of Denmark, Kemitorvet 206, 2800 Kgs. Lyngby, Denmark.
O-H bond stretching vibrations in hydrogen-bonded complexes embedded into cryogenic neon matrices are subtly downshifted from cold gas phase reference wavenumbers. To the extent that this shift is systematic, it enables neon matrices as more universally applicable spectroscopic benchmark environments for quantum chemical predictions. Outliers are indicative of either an assignment problem in one of the two cryogenic experiments or they reveal interesting dynamics or structural effects on the complexes as a function of the environment.
View Article and Find Full Text PDFCollision of rare-gas atoms on helium nanodroplets: Theoretical evidence for an efficient coagulation of heavy rare-gas atoms.
J Chem Phys
July 2024
Université Paris-Saclay, Univ Evry, CY Cergy Paris Université, CNRS, LAMBE, Evry-Courcouronnes 91025, France.
The coagulation of rare-gas atoms (RG = Ne, Ar, Kr, Xe, and Rn) in helium nanodroplets (HNDs) composed of 1000 atoms is investigated by zero-point averaged dynamics where a He-He pseudopotential is used to make the droplet liquid with proper energies. This method reproduces the qualitative abundances of embedded Arn+1 structures obtained by Time-Dependent Density Functional Theory and Ring Polymer Molecular Dynamics for Ar + ArnHe1000 collisions at realistic projectile speeds and impact parameters. More generally, coagulation is found to be much more efficient for heavy rare-gases (Xe and Rn) than for light ones (Ne and Ar), a behavior mainly attributed to a slower energy dissipation of the projectile in the HND.
View Article and Find Full Text PDFUnusual Dynamics and Vibrational Fingerprints of van der Waals Dimers Formed by Linear Molecules and Rare-Gas Atoms.
J Chem Theory Comput
December 2023
HUN-REN-ELTE Complex Chemical Systems Research Group, P.O. Box 32, H-1518 Budapest 112, Hungary.
Article Synopsis
- The study investigates the structure, dynamics, and vibrations of linear triatomic molecules paired with rare-gas atoms (He, Ne, Ar), analyzing both neutral molecules and molecular cations to understand their bonding preferences.
- High-level four-dimensional potential energy surfaces (PESs) have been created for 24 van der Waals dimers, resulting in the identification of over 1500 vibrational states through advanced computational methods.
- Findings reveal that while the equilibrium structures of these dimers are T-shaped and planar, their effective ground-state configurations are nonplanar, showcasing a complex interaction of molecular vibrations and implying that some vibrational states exceed the first dissociation limit.
Dynamics of Electronically Excited Metal Atoms (Zn and Cd) in Rare Gas Matrices: Simulation of Multiple-band Emission using Molecular Dynamics with Quantum Transitions.
Chemphyschem
June 2023
Department of Chemistry, Maynooth University, National University of Ireland -, Maynooth, County Kildare, Ireland.
Molecular dynamics with quantum transitions approach is employed to simulate the spectroscopic characteristics of the P ↔ S transitions in atomic zinc and cadmium in order to gain insight into the excited state behavior of these atoms isolated in solid rare gases neon, argon, and krypton. The absorption and emission spectra are simulated. Non-radiative processes play a fundamental role in the transfer of population among the three electronic states initially accessed in absorption.
View Article and Find Full Text PDFEquilibrium and Non-Equilibrium Lattice Dynamics of Anharmonic Systems.
Entropy (Basel)
November 2022
Department of Physics, University of Virginia, Charlottesville, VA 22904, USA.
In this review, motivated by the recent interest in high-temperature materials, we review our recent progress in theories of lattice dynamics in and out of equilibrium. To investigate thermodynamic properties of anharmonic crystals, the self-consistent phonon theory was developed, mainly in the 1960s, for rare gas atoms and quantum crystals. We have extended this theory to investigate the properties of the equilibrium state of a crystal, including its unit cell shape and size, atomic positions and lattice dynamical properties.
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