High-temperature partition functions, specific heats and spectral radiative properties of diatomic molecules with an improved calculation of energy levels

Z Qin, JM Zhao, LH Liu - Journal of Quantitative Spectroscopy and …, 2018 - Elsevier
The level energies of diatomic molecules calculated by the frequently used Dunham
expansion will become less accurate for high-lying vibrational and rotational levels. In this …

Laser-cooled HgF as a promising candidate to measure the electric dipole moment of the electron

Z Yang, J Li, Q Lin, L Xu, H Wang, T Yang, J Yin - Physical Review A, 2019 - APS
In order to realize more sensitive measurement of the electron's electric dipole moment (e
EDM), it would be worthwhile to find new laser-cooled molecules with large internal effective …

Electronic structure with the calculation of the rovibrational, and dipole moments of the electronic states of the NaBr and KBr molecules

I Zeid, N El-Kork, M Korek - Chemical Physics, 2019 - Elsevier
Due to the lack of the electronic structure of NaBr and KBr diatomic molecules, a systematic
investigation of the electronic structure of these molecules was performed using ab initio …

Theoretical study of laser cooling of the TlF+ molecular ion

W Chmaisani, S Elmoussaoui - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
The feasibility of the thallium monofluoride TlF+ molecular ion towards laser cooling is
brought into focus through an electronic structure study. Ab initio calculations are carried out …

Electronic Structure with Rovibrational Calculations of the Magnesium Monohalides MgX and Their Cations MgX+ (X = Cl, Br, and I)

N Abu el kher, N El-Kork, M Korek - ACS omega, 2019 - ACS Publications
Alkaline-earth monohalides are popular compounds that are used in various applications.
Little is known, however, in terms of electronic structure, about their cations and their low …

Electronic structure of the SrH+ and BaH+ molecules with dipole moment and rovibrational calculations

I Zeid, N El-Kork, M Korek - Journal of Computational Science, 2021 - Elsevier
The alkaline-earth metal hydrides and their corresponding ions are heteronuclear molecules
that are essential in many fields especially in astrophysics and spectroscopy such as …

Structural investigation for the low-lying electronic states with rovibrational calculations of the alkaline-earth fluoride cations XF+ (X= Be, Mg, Ca)

N El-Kork, M Korek - Computational and Theoretical Chemistry, 2021 - Elsevier
Due to the lack of theoretical data about the electronic structure on the molecular cations
BeF+, MgF+ and CaF+, an accurate ab initio calculations have been investigated for these …

Theoretical electronic structure and rovibrational calculations with spin-orbit effect of the HgCl low-lying electronic states

S Elmoussaoui, W Chmaisani - Chemical Physics Letters, 2020 - Elsevier
This work focuses on the electronic structure of the low-lying states of the heavy polar
diatomic molecule HgCl. Ab-initio calculations are performed at complete active-space self …

Theoretical study of spectroscopic constants and transition properties of silicon hydride cation

YG Zhang, G Dou, J Cui, Y Yu - Journal of Molecular Structure, 2018 - Elsevier
The potential energy curves and dipole moments for the lowest seven Λ− S states
correlating to three dissociation limits Si+(P 2 u)+ H (S g 2), Si+(P g 4)+ H (S g 2), and Si (D …

Theoretical investigation of the HgF radical towards laser cooling and eEDM measurement

Z Yang, J Li, Q Lin, L Xu, H Wang, T Yang… - arXiv preprint arXiv …, 2018 - arxiv.org
In order to realize more sensitive eEDM measurement, it would be worthwhile to find some
new laser-cooled molecules with larger internal effective electric field (E $ _ {eff} $), higher …