A database of water transitions from experiment and theory (IUPAC technical report)

Jonathan Tennyson, Peter F. Bernath, Linda R. Brown, Alain Campargue, A. Császár, Ludovic Daumont, Robert R. Gamache, Joseph T. Hodges, Olga V. Naumenko, Oleg L. Polyansky, Laurence S. Rothman, Ann Carine Vandaele, Nikolai F. Zobov

Research output: Contribution to journalArticle

47 Citations (Scopus)

Abstract

The report and results of an IUPAC Task Group (TG) formed in 2004 on "A Database of Water Transitions from Experiment and Theory" (Project No. 2004-035-1-100) are presented. Energy levels and recommended labels involving exact and approximate quantum numbers for the main isotopologues of water in the gas phase, H2 16O, H2 18O, H2 17O, HD16O, HD18O, HD17O, D2 16O, D2 18O, and D2 17O, are determined from measured transition frequencies. The transition frequencies and energy levels are validated using first-principles nuclear motion computations and the MARVEL (measured active rotational-vibrational energy levels) approach. The extensive data including lines and levels are required for analysis and synthesis of spectra, thermochemical applications, the construction of theoretical models, and the removal of spectral contamination by ubiquitous water lines. These datasets can also be used to assess where measurements are lacking for each isotopologue and to provide accurate frequencies for many yet-to-be measured transitions. The lack of high-quality frequency calibration standards in the near infrared is identified as an issue that has hindered the determination of high-accuracy energy levels at higher frequencies. The generation of spectra using the MARVEL energy levels combined with transition intensities computed using high accuracy ab initio dipole moment surfaces are discussed. A recommendation of the TG is for further work to identify a single, suitable model to represent pressure-(and temperature-)dependent line profiles more accurately than Voigt profiles.

Original languageEnglish
Pages (from-to)71-83
Number of pages13
JournalPure and Applied Chemistry
Volume86
Issue number1
DOIs
Publication statusPublished - Jan 22 2014

Fingerprint

Electron energy levels
Water
Electron transitions
Experiments
Water piping systems
Dipole moment
Labels
Contamination
Gases
Calibration
Infrared radiation
Temperature

Keywords

  • chemical physics
  • high-resolution spectroscopy
  • IUPAC Physical and Biophysical Chemistry Division
  • line profiles
  • microwaves
  • rotation-vibration energy levels
  • transition intensities
  • water vapor

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Chemistry(all)

Cite this

Tennyson, J., Bernath, P. F., Brown, L. R., Campargue, A., Császár, A., Daumont, L., ... Zobov, N. F. (2014). A database of water transitions from experiment and theory (IUPAC technical report). Pure and Applied Chemistry, 86(1), 71-83. https://doi.org/10.1515/pac-2014-5012

A database of water transitions from experiment and theory (IUPAC technical report). / Tennyson, Jonathan; Bernath, Peter F.; Brown, Linda R.; Campargue, Alain; Császár, A.; Daumont, Ludovic; Gamache, Robert R.; Hodges, Joseph T.; Naumenko, Olga V.; Polyansky, Oleg L.; Rothman, Laurence S.; Vandaele, Ann Carine; Zobov, Nikolai F.

In: Pure and Applied Chemistry, Vol. 86, No. 1, 22.01.2014, p. 71-83.

Research output: Contribution to journalArticle

Tennyson, J, Bernath, PF, Brown, LR, Campargue, A, Császár, A, Daumont, L, Gamache, RR, Hodges, JT, Naumenko, OV, Polyansky, OL, Rothman, LS, Vandaele, AC & Zobov, NF 2014, 'A database of water transitions from experiment and theory (IUPAC technical report)', Pure and Applied Chemistry, vol. 86, no. 1, pp. 71-83. https://doi.org/10.1515/pac-2014-5012
Tennyson, Jonathan ; Bernath, Peter F. ; Brown, Linda R. ; Campargue, Alain ; Császár, A. ; Daumont, Ludovic ; Gamache, Robert R. ; Hodges, Joseph T. ; Naumenko, Olga V. ; Polyansky, Oleg L. ; Rothman, Laurence S. ; Vandaele, Ann Carine ; Zobov, Nikolai F. / A database of water transitions from experiment and theory (IUPAC technical report). In: Pure and Applied Chemistry. 2014 ; Vol. 86, No. 1. pp. 71-83.
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