Author

J. Dhiflaoui

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Open access Aug 2026

Benchmark MRCI Study of Halogen Oxides: Potential Energy Surfaces and Spectroscopic Constants for X2, XO, and X2O (X = F, Cl, Br)

High-level quantum chemical methods (MRCI+Q and MRCI+P) combined with large correlation-consistent basis sets (aug-cc-pVnZ, where n = Q, 5, 6), were used to investigate the ground-state potential energy curves (PECs) and surfaces (PESs) of the X2, XO, and X2O systems (with X = F, Cl, Br). For the triatomic systems, the...

Imen Selmi, M. Bejaoui, J. Dhiflaoui et al. · Molecules · 0 citations

Open access Sep 2026

Ab Initio Investigation of the Electronic Structure and Spectroscopy of LiTe and LiTe+ Including Spin–Orbit Coupling: Prospects for Laser Cooling

The electronic structure and spectroscopic properties of neutral LiTe and ionic LiTe+ molecules are investigated using high-level ab initio calculations based on the CASSCF/MRCI + Q method, employing the aug-cc-pV5Z basis set for Li and an effective core potential for Te. Potential energy curves, spectroscopic consta...

Azza Ammar, W. Zrafi, H. Ladjimi et al. · ACS Omega · 0 citations