Reference spectroscopic data for hydrogen halides. Part I: Construction and validation of the ro-vibrational dipole moment functions

Gang Li, Iouli E. Gordon, Robert J. Le Roy, Photos G. Hajigeorgiou, John A. Coxon, Peter F. Bernath, Laurence S. Rothman

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

Knowledge of the infrared transition moments of hydrogen halides, namely HF, HCl, HBr, and HI, is essential for atmospheric, astrophysical, and laser applications. Recently, a new polynomial empirical dipole moment function (DMF) for HCl has been constructed using an efficient approach that involves a direct fit of experimental ro-vibrational intensities [Li et al. J Quant Spectrosc Radiat Transfer 2011;112:1543-50]. In the present study, this method was extended to the use of Padé approximation representations of the DMF and applied to all four hydrogen halides. To carry out the fits, the best available experimental data were collected and critically evaluated. Combining dipole moment functions with the wavefunctions obtained from highly-accurate empirical potential energy curves, line intensities were computed numerically for numerous ro-vibrational bands, and compared with the experimental values and with intensities calculated using the most recent ab initio dipole moment functions. Results obtained in this work form basis for calculating intensities of spectral lines of hydrogen halides and their isotopologues in the HITRAN 2012 database.

Original languageEnglish
Pages (from-to)78-90
Number of pages13
JournalJournal of Quantitative Spectroscopy and Radiative Transfer
Volume121
DOIs
Publication statusPublished - May 2013

Keywords

  • Dipole moment function
  • Hydrogen bromide
  • Hydrogen chloride
  • Hydrogen fluoride
  • Hydrogen iodide
  • Intensity

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