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Periodic dispersion-corrected approach for isolation spectroscopy of N2 in an argon environment: Clusters, surfaces, and matrices

Makina, Y.; Mahjoubi, K.; Benoit, D. M.; Jaidane, N.-E.; Al-Mogren, M. Mogren; Hochlaf, M.


© 2017 American Chemical Society. Ab initio and Perdew, Burke, and Ernzerhof (PBE) density functional theory with dispersion correction (PBE-D3) calculations are performed to study N 2 -Ar n (n ≤ 3) complexes and N 2 trapped in Ar matrix (i.e., N 2 @Ar). For cluster computations, we used both Møller-Plesset (MP2) and PBE-D3 methods. For N 2 @Ar, we used a periodic-dispersion corrected model for Ar matrix, which consists on a slab of four layers of Ar atoms. We determined the equilibrium structures and binding energies of N 2 interacting with these entities. We also deduced the N 2 vibrational frequency shifts caused by clustering or embedding compared to an isolated N 2 molecule. Upon complexation or embedding, the vibrational frequency of N 2 is slightly shifted, while its equilibrium distance remains unchanged. This is due to the weak interactions between N 2 and Ar within these compounds. Our calculations show the importance of inclusion of dispersion effects for the accurate description of geometrical and spectroscopic parameters of N 2 isolated, in interaction with Ar surfaces, or trapped in Ar matrices.

Journal Article Type Article
Publication Date Jun 1, 2017
Journal Journal of physical chemistry A
Print ISSN 1089-5639
Electronic ISSN 1520-5215
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 121
Issue 21
Pages 4093-4102
Keywords Dispersion correction
Publisher URL
Copyright Statement This document is the Accepted Manuscript version of a Published Work that appeared in final form in
Journal of Physical Chemistry A, copyright © American Chemical Society after peer review and technical editing by the publisher.
To access the final edited and published work see
Additional Information This is a description of an article published in Journal of physical chemistry A


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