Y. Makina
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.
Authors
K. Mahjoubi
Dr David Benoit D.Benoit@hull.ac.uk
Senior Lecturer in Molecular Physics and Astrochemistry
N.-E. Jaidane
M. Mogren Al-Mogren
M. Hochlaf
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., 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 |
Print ISSN | 1089-5639 |
Electronic ISSN | 1520-5215 |
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 |
Files
Article
(717 Kb)
PDF
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 https://pubs.acs.org/doi/10.1021/acs.jpca.7b00093.
You might also like
A Large-scale Approach to Modeling Molecular Biosignatures: The Diatomics
(2022)
Journal Article
Utilisation of CO2 as “Structure Modifier” of Inorganic Solids
(2021)
Journal Article
The vibrational properties of benzene on an ordered water ice surface
(2021)
Journal Article