Jump to main content
Jump to site search

Issue 17, 2018
Previous Article Next Article

Accurate theoretical characterization of dioxygen difluoride: a problem resolved

Author affiliations

Abstract

Dioxygen difluoride is a tough molecule that has defied accurate theoretical description for many decades. In the present work we have identified the reason for this resistance: the flatness of the OO, and more important OF, stretching potential energy curves, which make it difficult to localise the global minimum. It is not related to the weak multi-reference character. Using high-level CCSD(T)-F12/VTZ-F12 ab initio theory, the global minimum has been properly located and vibrationally averaged bond lengths obtained. These vibrationally averaged parameters agree with experimental data to within 0.01 Å. Averaging was found essential to achieve this unprecedented accuracy. We have then simulated the IR and UV spectra, which compare well with experimental data and permit identification of the observed transitions.

Graphical abstract: Accurate theoretical characterization of dioxygen difluoride: a problem resolved

Back to tab navigation

Article information


Submitted
28 Dec 2017
Accepted
05 Apr 2018
First published
06 Apr 2018

Phys. Chem. Chem. Phys., 2018,20, 11826-11832
Article type
Paper

Accurate theoretical characterization of dioxygen difluoride: a problem resolved

O. Ferchichi, A. Alijah, T. Cours, N. Jaidane and N. Derbel, Phys. Chem. Chem. Phys., 2018, 20, 11826
DOI: 10.1039/C7CP08659H

Social activity

Search articles by author

Spotlight

Advertisements