Issue 6, 2022

Theoretical modeling of molecules in weakly interacting environments: trifluoride anions in argon

Abstract

The properties of molecules can be affected by the presence of a host environment. Even in inert rare gas matrices such effects are observable, as for instance in matrix isolation spectroscopy. In this work we study the trifluoride anion in cryogenic argon environments. To investigate the structure and vibrational properties of the guest–host systems, a potential energy surface of compound F3–argon structures is determined from ab initio calculations with the CCSD(T)-F12b approach. Argon environments are probed with minima hopping optimizations of extended trifluoride–argon clusters. The vibrations of F3 within the optimized environments are examined with anharmonic vibrational analyses. Among the three identified structural surroundings for the trifluoride, two are characterized by relatively favorable guest–host and host–host interactions as well as vibrational zero-point energies. A striking dependence of the trifluoride properties on the particular argon environment reveals the delicate influence of the host atoms on the guest molecule. Very good agreement with measured data suggests that in experiment F3 occupies a double-vacancy site.

Graphical abstract: Theoretical modeling of molecules in weakly interacting environments: trifluoride anions in argon

Supplementary files

Article information

Article type
Paper
Submitted
26 May 2021
Accepted
07 Jan 2022
First published
26 Jan 2022

Phys. Chem. Chem. Phys., 2022,24, 3555-3567

Theoretical modeling of molecules in weakly interacting environments: trifluoride anions in argon

F. Bader, J. C. Tremblay and B. Paulus, Phys. Chem. Chem. Phys., 2022, 24, 3555 DOI: 10.1039/D1CP02338A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements