Computational investigation by ab initio methods of the spectroscopic characteristics of hafnium monosulfide

• Published in: Journal of molecular modeling 2022-08, Vol.28 (8), p.219-219, Article 219
• Main Authors: Tabet, Jean, Taher, Fadia, Adem, Ziad
• Format: Article
• Language: English
• Subjects: Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Configuration interaction; Dipole moments; Electron states; Energy value; Mathematical analysis; Molecular Medicine; Original Paper; Potential energy; Self consistent fields; Spectroscopy; Spin-orbit interactions; Theoretical and Computational Chemistry
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-022-05209-5

The lowest-lying electronic states of 180 Hf 32 S molecule have been described by using the theoretical ab initio methods, state-averaged full valence complete active space self-consistent field (SA-CASSCF) and multireference configuration interaction with single and double excitation (MRCI-SD). These calculations have predicted 22 electronic states below 40,124 cm −1 . The unobserved states 2 1 Δ , 1 1 Γ , 3 1 ∑ + , 2 1 Π , 1 1 Φ , 3 1 Δ , 3 1 Π , 4 1 ∑ + , 1 3 Φ , 1 3 ∑ - , 2 3 Π , 2 3 ∑ - , 3 3 Π , and 4 3 Π have been explored for the first time. The potential energy curves (PECs) have been constructed, and the term energy values at equilibrium T e , vibrational constants ω e , and ω e χ e have been calculated for all predicted states. Also, the permanent dipole moments (PDMs) as well as the transition dipole moments (TDMs) have been examined and presented as function of the internuclear distance R . In addition, by employing the spin–orbit coupling in the calculations, 43 Ω ± components have been obtained below 40,645 cm −1 . The observed states, named A 1 Σ + and B 1 Π, have been assigned respectively as 1 3 Π 0 and 1 3 Π 1 of 1 3 Π . All the calculated spectroscopic constants are found in good agreement with the experiment.