A pair potential modeling study of F3− in neon matrices

Literature Information

Publication Date 2020-12-21
DOI 10.1039/D0CP05031H
Impact Factor 3.676
Authors

Frederik Bader, Jean Christophe Tremblay, Beate Paulus


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Abstract

In this study, the structural and vibrational properties of a trifluoride anion trapped in solid neon are investigated. For that, a potential energy surface based on a truncated many-body expansion scheme is constructed from explicitly correlated coupled cluster calculations. Cluster modeling and minima hopping optimizations are used to evaluate different neon environments, revealing a dominant underlying structural motif in the guest–host system. Moreover, vibrational analyses of the trapped trifluoride anion are performed. These show the subtle ways in which the neon matrix affects the vibrational properties of the trifluoride. In particular, the vibrational states are slightly compressed and fundamental transitions are blue-shifted within the matrix. Also, the calculated vibrational transition energies are in quantitative agreement with available experimental observations, validating the employed procedure for future applications.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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