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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.


Y. Makina

K. Mahjoubi

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Dr David Benoit
Senior Lecturer in Molecular Physics and Astrochemistry

N.-E. Jaidane

M. Mogren Al-Mogren

M. Hochlaf


© 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.


Makina, Y., Mahjoubi, K., Benoit, D. M., Jaidane, N., Al-Mogren, M. M., & Hochlaf, M. (2017). Periodic dispersion-corrected approach for isolation spectroscopy of N2 in an argon environment: Clusters, surfaces, and matrices. The journal of physical chemistry. A, 121(21), 4093-4102.

Journal Article Type Article
Acceptance Date May 9, 2017
Online Publication Date May 18, 2017
Publication Date Jun 1, 2017
Deposit Date May 19, 2017
Publicly Available Date May 11, 2018
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
Public URL
Publisher URL
Additional Information This is a description of an article published in Journal of physical chemistry A


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Copyright Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in<br /> Journal of Physical Chemistry A, copyright © American Chemical Society after peer review and technical editing by the publisher.<br /> To access the final edited and published work see

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