Abstract
The theoretical study of the electronic structure of Scandium Hydride ScH has been carried out using ab-initio methods. By employing (MRCI-SD/SA-CASSCF) and by using basis sets involving contribution of all electrons of both Scandium and Hydrogen atoms, 18 singlet and 15 triplet low-lying electronic states have been calculated below 28803 cm−1. Potential energy curves have been plotted and the term values at equilibrium Te, the vibrational constants ωe and ωeχe of ScH electronic states have been fitted. In addition, we calculated the permanent electric dipole moments for all these predicted states, the transition dipole moments TDMs within states at a range of internuclear distance around the equilibrium, the vibronic intensities FCF and the radiative lifetime. The calculated spectroscopic constants are in excellent consistency with the available experimental results and with other previous theoretical works. These calculations also predicted many excited states unobserved experimentally. The observed perturbations in D1Π and C1Σ+ have been investigated in this work.
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 callMore From: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
