Solvation effects and stabilization of multicharged ions: a case study of ArmBeOq+ complexes
文献信息
Roberto Linguerri, Najia Komiha, Majdi Hochlaf
Using first-principle methods, we characterized ArmBeOq+ (0 ≤ m ≤ 3 and 0 ≤ q ≤ 2) and BeOq+ (3 ≤ q ≤ 5) multicharged ions (MCIs). This includes their structural parameters, relative stabilities and vibrational wavenumbers. Our calculations confirm the existence of the ArBeO complex. In addition, we found (meta-)stable neutral and ionic complexes such as ArBeO+, ArBeO2+, Ar2BeO, Ar2BeO+, Ar2BeO2+, Ar3BeO, Ar3BeO+ and Ar3BeO2+. The analysis of the structural parameters and of the electron density differences shows that a strong perturbation in the electronic structure of the BeOq+ (q = 1,2) moiety occurs upon complexation, resulting in a major increase in covalency of these multicharged ions (MCIs). The consequences of solvation of MCIs in argon matrices are pointed out. More generally, the effects on the spectroscopy of MCIs trapped on cold matrices are discussed.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














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