@article { ,
title = {Periodic dispersion-corrected approach for isolation spectroscopy of N2 in an argon environment: Clusters, surfaces, and matrices},
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.},
doi = {10.1021/acs.jpca.7b00093},
eissn = {1520-5215},
issn = {1089-5639},
issue = {21},
journal = {Journal of physical chemistry A},
pages = {4093-4102},
publicationstatus = {Published},
publisher = {American Chemical Society},
url = {https://hull-repository.worktribe.com/output/451493},
volume = {121},
keyword = {G.W. Gray Centre for Advanced Materials, High Performance Computing (Hull Viper), Lasers and Light Matter Interactions, High Performance Computing (Hull Other HPC), Specialist Research - Other, Dispersion correction},
year = {2017},
author = {Makina, Y. and Mahjoubi, K. and Benoit, D. M. and Jaidane, N.-E. and Al-Mogren, M. Mogren and Hochlaf, M.}
}