Automated Technique for Identifying Experimental Vibrational–Rotational Molecular Spectra Based on Variational Calculations

We describe a technique for automated identification of experimental vibrational–rotational molecular spectra, which is based on variational calculations. The proposed technique is used to analyze the experimental spectra of triatomic molecules H₂O and HDO. This technique significantly accelerates processing and analysis of experimental data and drastically improves accuracy and quality of the results obtained. The possibility of applying this technique for analyzing spectra of other polyatomic molecules is discussed.