Showing papers by "Houcine Ghalla published in 2016"
TL;DR: A wide adiabatic study has been performed for numerous electronic states of CaLi+ molecular ion as discussed by the authors, including a nonempirical pseudo-potential for the Ca and Li cores with the core polarisation potentials operator through full configuration interaction (FCI).
Abstract: A wide adiabatic study has been performed for numerous electronic states of CaLi+ molecular ion. The
adiabatic potential energy curves and their spectroscopic constants (R-e, D-e, omega(e) and T-e) have
been calculated using an ab initio approach including a nonempirical pseudo-potential for the Ca and Li
cores with the core polarisation potentials operator through full configuration interaction (FCI).
Thereafter, the energies of vibrational levels and their spacing for all these states have been reported.
In addition, the electric dipole moment curves have been investigated for the (1-19) Sigma, (1-12) Pi
and (1-8) Delta electric states. Moreover it lets us check the extreme transition dipole moments (TDM).
These behaviours of TDM are more accustomed to estimate the radiative lifetimes for all vibrational
levels in 2(1)Sigma(+) and 3(1)Sigma(+) states. Also, the bound-bound and the bound-free contribution
have been calculated precisely and by employing a Franck-Condon (FC) approximation
24 citations
TL;DR: In this article, a structural investigation of liquid ethylene glycol (EG) at 298 K and atmospheric pressure via neutron scattering and DFT calculation was reported, where the original scattering data at large scattering wave vectors were analyzed to deduce the structure factor SM(q), the molecular form factor F1(q) and the intermolecular pair correlation function gL(r).
20 citations
TL;DR: In this paper, the electronic structures of Ba+Arn (n = 1-4) clusters were calculated using [Ba2+] and [Ar] non-empirical core pseudo-potentials complemented by the core polarisation operators for both atoms, which allowed the consideration of core valence correlation effects.
Abstract: This study is interested in the illustration of ab initio potential energy curves for Ba+Arn (n = 1–4) clusters. The electronic structures of these molecules are calculated using [Ba2+] and [Ar] non-empirical core pseudo-potentials complemented by the core polarisation operators for both atoms, which allow the consideration of core valence correlation effects. The structure and stabilities of Ba+Arn (n = 1–4) clusters are investigated. These molecules are treated as one-electron active system. Spectroscopic constants and vibrational energy levels have been derived from their potentials. The analysis of the geometric forms, basing on the potential energy curves and the spectroscopic constants, clearly shows the importance of rare gas induced dipole. We also show that the dipolar interactions can influence the coupling between atoms.
17 citations
TL;DR: By considering different hydrogen bonded FA-Water associations, it has been shown that some of them describe well the local order in the solution and more insight into the properties of hydrogen bonds involved in the more probable models is given.
Abstract: In the present work, we have investigated the intermolecular associations of formamide with water in an equimolar formamide-water solution (FA-Water) by means of neutron scattering in combination with density functional theory calculations. The neutron scattering data were analyzed to deduce the structure factor SM(q) and the intermolecular pair correlation function gL(r). By considering different hydrogen bonded FA-Water associations, it has been shown that some of them describe well the local order in the solution. Natural bond orbital and atoms in molecules analyses have been performed to give more insight into the properties of hydrogen bonds involved in the more probable models.
4 citations