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Issue 2, 2021
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A pair potential modeling study of F3 in neon matrices

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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.

Graphical abstract: A pair potential modeling study of F3− in neon matrices

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Article information


Submitted
23 Sep 2020
Accepted
30 Nov 2020
First published
21 Dec 2020

Phys. Chem. Chem. Phys., 2021,23, 886-899
Article type
Paper

A pair potential modeling study of F3 in neon matrices

F. Bader, J. C. Tremblay and B. Paulus, Phys. Chem. Chem. Phys., 2021, 23, 886
DOI: 10.1039/D0CP05031H

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