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.
Dr David Benoit D.Benoit@hull.ac.uk
Senior Lecturer in Molecular Physics and Astrochemistry
M. Mogren Al-Mogren
© 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. https://doi.org/10.1021/acs.jpca.7b00093
|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||Oct 27, 2022|
|Journal||Journal of physical chemistry A|
|Publisher||American Chemical Society|
|Peer Reviewed||Peer Reviewed|
|Additional Information||This is a description of an article published in Journal of physical chemistry A|
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 https://pubs.acs.org/doi/10.1021/acs.jpca.7b00093.
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