Abstract
Electronic structure calculations have been performed to characterize the potential energy surface of the LiSH. For such, molecular properties have been calculated using two different levels of theories: DFT/B3LYP and CASSCF. As results, the obtained equilibrium geometry at CAS(8,13)/VQZ level of theory is RLi-S = 4.0975 a0, RS-H = 2.5502 a0, and θ = 93.37°. The present vibrational harmonic frequencies are in good agreement with those previously reported in the literature. Our results show the overall endothermicity of the Li(²P) + SH(X²Π) → H(2S) + LiS(X²Π) to be about 0.508 eV without ZPE corrections at CAS(8,13)/VQZ. Besides, the role of the molecular singlet-triplet transitions, essential for the interpretation of the phosphorescence spectra, is discussed. Overall, the present findings reproduced well the experimental ones and, therefore, can be used as a benchmark for other theoretical and experimental studies.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
