Hyperfine-Resolved Near-Infrared Spectra of H217O

Huge efforts have recently been taken in the derivation of accurate compilations of rovibrational energies of water, one of the most important reference systems in spectroscopy. Such precision is desirable for all water isotopologues, although their investigation is challenged by hyperfine effects in their spectra. Frequency-comb locked noise-immune cavity-enhanced optical-heterodyne molecular spectroscopy (NICE-OHMS) allows for achieving high sensitivity, resolution, and accuracy. This technique has been employed to resolve the subtle hyperfine splittings of rovibrational transitions of (H2O)-O-17 in the near-infrared region. Simulation and interpretation of the (H2O)-O-17 saturation spectra have been supported by coupled-cluster calculations performed with large basis sets and accounting for high-level corrections. Experimental O-17 hyperfine parameters are found in excellent agreement with the corresponding computed values. The need of including small hyperfine effects in the analysis of (H2O)-O-17 spectra has been demonstrated together with the ability of the computational strategy employed for providing quantitative predictions of the corresponding parameters.

Automated summary

Efforts have been made to compile accurate rovibrational energies of water, with focus on resolving the hyperfine splittings of (H2O)-O-17 using NICE-OHMS technology. Experimental and computational results show excellent agreement, demonstrating the ability of the computational strategy to provide quantitative predictions for small hyperfine effects in the analysis of (H2O)-O-17 spectra.