ELECTRONIC STRUCTURE WITH ROVIBRATIONAL CALCULATION FOR THE MOLECULE AlI, INCLUDING THE SPIN-ORBIT COUPLING EFFECT

Authors

Hana Abdelnabi, Department of Physics,, Faculty of Science, Beirut Arab University, Debbueh, LebanonFollow
Ghassan Younes, Department of Chemistry, Dean of the Faculty of Science, Beirut Arab University, Debbieh, LebanonFollow
Dunia Houlla, College of Humanities & Sciences, Prince Sultan University, KSAFollow
Mahmoud Korek, Department of Physics, Faculty of Science, Beirut Arab University, Debbieh, LebanonFollow

Keywords

ab initio, AlI, spectroscopic constants, rovibrational calculation, Spin Orbit, Coupling effect

Disciplines

Architecture | Business | Engineering | Physical Sciences and Mathematics

Abstract

The adiabatic potential energy curves for the lowest singlet and triplet electronic states in the representations 2S+1Λ+/- and Ω(+/-) (with and without spin-orbit coupling) of the molecule AlI have been computed by using the complete active space self-consistent field (CASSCF) with multireference configuration interaction (MRCI+Q) method. The spectroscopic constants ωe, Re, Be, and Te have been calculated. Using the canonical quantum mechanics approach, the rovibrational constants Ev, Bv, Dv, Rmin, and Rmax were calculated for the low-lying electronic states with and without spin-orbit coupling. A comparison between our calculated values and those available in the literature reveals excellent agreement.

Author ORCID Identifier

Ghassan Younes www.orcid.org/0000-0001-6927-3523

Mahmoud Korek www.orcid.org/0000-0001-9684-8433

Recommended Citation

Abdelnabi, Hana; Younes, Ghassan; Houlla, Dunia; and Korek, Mahmoud (2025) "ELECTRONIC STRUCTURE WITH ROVIBRATIONAL CALCULATION FOR THE MOLECULE AlI, INCLUDING THE SPIN-ORBIT COUPLING EFFECT," BAU Journal - Science and Technology: Vol. 7: Iss. 1, Article 1.
DOI: https://doi.org/10.54729/2959-331X.1172

ISSN

2959-331X