One and two electrons pseudo-potential investigation of the (FrCs)+ and FrCs systems

Autor: Haifa Alyousef, Hanen Souissi, Mouna Ben Hadj Ayed, Maareb Alsahhaf

Publikováno v: Arab Journal of Basic and Applied Sciences, Vol 27, Iss 1, Pp 456-470 (2020)

In this study, the potential energy curves (PECs) and dipole moments for 1,3Σ+, 1,3Π and 1,3Δ states of the molecule FrCs and for 2Σ+, 2Π and 2Δ of (FrCs)+ have been computed using a quantum chemistry procedure. This method is based on pseudo-p

Externí odkaz: https://doaj.org/article/c8dfe90531b04619af8ebe42c9105e54

Application of Innovative Analytical Modeling for the Physicochemical Analysis of Adsorption Isotherms of Silver Nitrate on Helicenes: Phenomenological Study of the Complexation Process

Autor: Hanen Souissi, Mohamed Ben Yahia

Publikováno v: Adsorption Science & Technology, Vol 2021 (2021)

The interaction between the silver ion and the cyclic aromatic molecules, namely, the helicenes, is the subject of this paper. In fact, a silver complexation system based on quartz crystal microbalance (QCM) sensor with a functional film of helicenes

Externí odkaz: https://doaj.org/article/d5b742f5ab3542a784317152f8fd0802

Ab initio diabatic and adiabatic calculations for francium hydride FrH

Autor: Brahim Oujia, Héla Habli, et Florent Xavier Gadéa, Hanen Souissi, Leila Mejrissi, Maarib A. Alsahhaf

Publikováno v: New Journal of Chemistry
New Journal of Chemistry, Royal Society of Chemistry, 2020, 44 (14), pp.5572-5587. ⟨10.1039/C9NJ06391A⟩

Explicit ab initio diabatic and adiabatic calculations of potential energy curves (PECs) of the states 1,3Σ+, 1,3Π, and 1,3Δ of francium hydride FrH have been carried out with several approaches. We determined for both representations the permanen

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::60975f2e2110b46314b16196f2116736
https://doi.org/10.1039/c9nj06391a

An adiabatic spectroscopic investigation of the CsRb system in ground and numerous excited states

Autor: Héla Habli, Chaieb Maha, Brahim Oujia, Florent Xavier Gadéa, Hanen Souissi, Soulef Jellali

Publikováno v: Journal of Quantitative Spectroscopy and Radiative Transfer
Journal of Quantitative Spectroscopy and Radiative Transfer, Elsevier, 2017, 200, pp.173-189. ⟨10.1016/j.jqsrt.2017.06.009⟩

Via ab-initio approximations, we investigate the electronic and structural features of the CsRb molecule. Adiabatic potential energy curves of 26 1,3 Σ + , 18 1,3 Π and 6 1,3 Δ electronic states with their derived spectroscopic constants as well a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c90f0621df413918a5331860ef0d34c
https://hal.archives-ouvertes.fr/hal-01583501

Potential energy curves determination and relative properties of NaSr+ molecular ion for the ground and several excited states

Autor: Florent Xavier Gadéa, Khalid A. Alamry, Riadh Dardouri, Brahim Oujia, Mouna Ben Hadj Ayed, Hanen Souissi

Publikováno v: The European Physical Journal D : Atomic, molecular, optical and plasma physics
The European Physical Journal D : Atomic, molecular, optical and plasma physics, EDP Sciences, 2017, 71 (3), pp.58. ⟨10.1140/epjd/e2017-70498-x⟩

This work is focused to studying the electronic properties of NaSr+ cationic molecule. In this calculation, ab initio approach has been used including pseudopotential model, effective core potentials (ECP), and a full configuration interaction (FCI).

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ff69109ab3bcfa172555115c24b388ad
https://hal.archives-ouvertes.fr/hal-02022601