A computer assisted procedure of assignments of vibration–rotation bands of asymmetric and symmetric top molecules

Abstract

An advanced graphically oriented interactive program package for assignments of complex (perturbed) vibration–rotation spectra of asymmetric and symmetric top molecules has been developed. In addition to the well known Loomis–Wood algorithm, the new procedure takes advantage of a precise knowledge of the lower (e.g. ground) vibrational state energies, works with a realistic approximation of effective Hamiltonians for lower as well as upper vibrational states, and allows an instant combination difference inspection of spectral lines by the graphical representation of the appropriate parts of the analyzed experimental spectrum. Being constrained to the combination difference checking, the new algorithm can directly assign the correct rotational quantum numbers as well as ‘quality weights’ estimating relative accuracies of the identified lines.