TY - JOUR
T1 - Reference spectroscopic data for hydrogen halides. Part I
T2 - Construction and validation of the ro-vibrational dipole moment functions
AU - Li, Gang
AU - Gordon, Iouli E.
AU - Le Roy, Robert J.
AU - Hajigeorgiou, Photos G.
AU - Coxon, John A.
AU - Bernath, Peter F.
AU - Rothman, Laurence S.
PY - 2013/5
Y1 - 2013/5
N2 - 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.
AB - 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.
KW - Dipole moment function
KW - Hydrogen bromide
KW - Hydrogen chloride
KW - Hydrogen fluoride
KW - Hydrogen iodide
KW - Intensity
UR - http://www.scopus.com/inward/record.url?scp=84875952221&partnerID=8YFLogxK
U2 - 10.1016/j.jqsrt.2013.02.005
DO - 10.1016/j.jqsrt.2013.02.005
M3 - Article
AN - SCOPUS:84875952221
SN - 0022-4073
VL - 121
SP - 78
EP - 90
JO - Journal of Quantitative Spectroscopy and Radiative Transfer
JF - Journal of Quantitative Spectroscopy and Radiative Transfer
ER -