Computation of diatomic molecular spectra for selected transitions of aluminum monoxide, cyanide, diatomic carbon, and titanium monoxide

Laser ablation studies with laser-induced breakdown spectroscopy (LIBS) typically emphasize atomic species yet fingerprints from molecular species can occur subsequently or concurrently. In this work, selected molecular transitions of aluminum monixide (AlO), diatomic carbon (C2), cyanide (CN), and titanium monoxide (TiO) are accurately computed. Line strength tables are used to describe the radiative transitions of diatomic molecules primarily in the visible, optical region. Details are elaborated of the computational procedure that allows one to utilize diatomic spectra as a predictive and as a diagnostic tool. In order to create a computed spectrum, the procedure requires information regarding the temperature of the diatomic transitions along with other input such as the spectral resolution. When combined with a fitting algorithm to optimize such parameters, this procedure is used to infer information from an experimentally obtained spectrum. Furthermore, the programs and data files are provided for LIBS investigations that also reveal AlO, C2, CN, and TiO diatomic spectra. •We present a program for fitting of molecular spectra.•This includes data base for AlO, C2, CN, and TiO.•We discuss the details of the program including fitting.•We show computed examples and reference current work.