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.

Abstract

© 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.

Citation

Makina, Y., Mahjoubi, K., Benoit, D. M., Jaidane, N.-E., 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: May 11, 2018
• Journal: Journal of physical chemistry A
• Print ISSN: 1089-5639
• Publisher: American Chemical Society
• Peer Reviewed: Peer Reviewed
• Volume: 121
• Issue: 21
• Pages: 4093-4102
• DOI: https://doi.org/10.1021/acs.jpca.7b00093
• Keywords: Dispersion correction
• Public URL: https://hull-repository.worktribe.com/output/451493
• Publisher URL: http://pubs.acs.org/doi/abs/10.1021/acs.jpca.7b00093
• Additional Information: This is a description of an article published in Journal of physical chemistry A
• Contract Date: May 19, 2017