SIMBAD references

An accurate line list of spectroscopic transitions is presented for the hot ZrS molecule. The lowest-lying 11 singlet and triplet states are considered by using the methods of complete active-space self-consistent field (CASSCF) and the multireference single and double configuration interaction method (MRSDCI). Potential energy curves are constructed by using large basis sets aug-cc-pVQZ-PP with relativistic effective core potentials at the spin-free level. Dipole moments curves, used to obtain transition intensities, are computed using high levels of theory (MRSDCI). Several spectroscopic constants were calculated for the investigated states (T_e, ω_e, r_e, B_e and D_e). This absorption line list contains over 2 million transitions between almost 14 900 energy levels. It covers the frequency range between 0 and 20 000 cm^–1 and includes all transitions from energy levels within the lowest six singlet electronic states. The effect of temperature on the spectra of hot ZrS was investigated with a partition function calculated between 298 K and 2000 K. The present work should help in identifying the singlet state spectrum of hot ZrS.