Abstract
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 H217O in the near-infrared region. Simulation and interpretation of the H217O saturation spectra have been supported by coupled-cluster calculations performed with large basis sets and accounting for high-level corrections. Experimental17O hyperfine parameters are found in excellent agreement with the corresponding computed values. The need of including small hyperfine effects in the analysis of H217O spectra has been demonstrated together with the ability of the computational strategy employed for providing quantitative predictions of the corresponding parameters.
Original language | English |
---|---|
Pages (from-to) | 7884-7890 |
Number of pages | 7 |
Journal | Journal of Physical Chemistry A |
Volume | 125 |
Issue number | 36 |
Early online date | 2 Sept 2021 |
DOIs | |
Publication status | Published - 16 Sept 2021 |
Bibliographical note
Funding Information:The authors thank A. Császár and R. Tóbiás (Eötvös Loránd Universit, Budapest) for helpful discussions and Ningjing Jiang (University of Bologna) for the wonderful TOC figure provided. This research received funding from LASERLAB-EUROPE (Grant no. 654148, European Union’s Horizon 2020 research and innovation program, Project LLAMS002654). Further support was obtained from an NWO-FOM program (16MYSTP) and from the NWO Dutch Astrochemistry Network. L.B. acknowledges support by the Italian Space Agency (ASI; “Life in Space” project, N. 2019-3-U.0). This research was also supported by the German BMBF through the Helmholtz Association via the PoF program Materials Systems Engineering (MSE). a
Publisher Copyright:
© 2021 The Authors. Published by American Chemical Society
Copyright:
Copyright 2021 Elsevier B.V., All rights reserved.
Funding
The authors thank A. Császár and R. Tóbiás (Eötvös Loránd Universit, Budapest) for helpful discussions and Ningjing Jiang (University of Bologna) for the wonderful TOC figure provided. This research received funding from LASERLAB-EUROPE (Grant no. 654148, European Union’s Horizon 2020 research and innovation program, Project LLAMS002654). Further support was obtained from an NWO-FOM program (16MYSTP) and from the NWO Dutch Astrochemistry Network. L.B. acknowledges support by the Italian Space Agency (ASI; “Life in Space” project, N. 2019-3-U.0). This research was also supported by the German BMBF through the Helmholtz Association via the PoF program Materials Systems Engineering (MSE). a
Funders | Funder number |
---|---|
Horizon 2020 Framework Programme | 670168, 654148, LLAMS002654 |
Bundesministerium für Bildung und Forschung | |
Agenzia Spaziale Italiana | 2019-3-U.0 |
Helmholtz Association |