An IUPAC Task Group validated energy levels and transition frequencies for nine main water isotopologues using measured frequencies and the MARVEL approach. The data supports spectral analysis, thermochemical applications, and theoretical model construction. The report identifies a lack of high-quality frequency calibration standards in the near infrared as a hindrance for high-accuracy energy levels.
Use Cases
- Analyzing and synthesizing spectra based on validated transition frequencies and energy levels.
- Constructing theoretical models for water isotopologues using validated energy levels.
- Removing spectral contamination by ubiquitous water lines using the provided line data.
- Assessing where measurements are lacking for each isotopologue based on the compiled datasets.
- Generating spectra using MARVEL energy levels combined with computed transition intensities.
Strengths
- Data covers nine main isotopologues of water, including H216O, H218O, H217O, HD16O, HD18O, HD17O, D216O, D218O, and D217O.
- Transition frequencies and energy levels are validated using first-principles nuclear motion computations and the MARVEL approach.
- The dataset is the result of an IUPAC Task Group project (Project No. 2004-035-1-100), indicating authoritative curation.
Limitations
- Column-level documentation is absent; field semantics must be inferred after download.
- Row count is unknown, which may limit suitability assessment.
- Last update date is unknown; freshness unverified.
Provenance
- Source
- IUPAC Task Group, University College London
- Collection Method
- Determined from measured transition frequencies and validated via first-principles computations and MARVEL.