Supplementary Materials to the Ground and First Excited States of the NaSr Molecule: An Experimental and Theoretical Study

Description of Supplementary Files Fig1.jpg (overview) A graphical overview illustrating the key properties of the NaSr molecule investigated in this study, including selected potential energy curves and relevant electronic states. PDM_TDM_FCI.zip (Transition dipole moments) Archive containing numerical data for permanent dipole moments (PDMs) and transition dipole moments (TDMs) of the NaSr molecule calculated using the (ECP+CPP) Full Configuration Interaction (FCI) method. PEC_CCC_Doublet_Sigma.txt (Potential energy curves – Composite Coupled-Cluster method) Text file with potential energy curves for the doublet Σ electronic states of the NaSr molecule obtained using the composite coupled-cluster (CCC) approach. PEC_FCI.zip (Potential energy curves – (ECP+CPP) FCI method) Archive containing potential energy curves calculated with the (ECP+CPP) Full Configuration Interaction (FCI) method for the ground and excited electronic states of NaSr. SM_NaSr_ground_and_first_excited_states.pdf (Supporting materials) A detailed supplementary document providing additional theoretical background, computational details, extended data analysis, and complementary figures related to the ground and first excited states of the NaSr molecule. Sr_basis.zip (Sr basis set) Archive containing the new basis set used for the strontium atom in the electronic structure calculations.