HDO absorption spectrum above 11 500 cm À1 : Assignment and dynamics (original) (raw)
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HDO absorption spectrum above 11500cm−1: Assignment and dynamics
Journal of Molecular Spectroscopy, 2007
Assignment of an HDO line list extracted from a recently measured H 2 O/HDO/D 2 O Fourier transform absorption spectrum recorded in the 11 600-23 000 cm À1 region by Bach et al. (M. Bach, S. Fally, P.-F. Coheur, M. Carleer, A. Jenouvrier, A.C. Vandaele, J. Mol. Spectrosc. 232 (2005) 341-350.) is presented. More than 94% of the 3256 lines are given quantum number assignments and ascribed to line absorption by HDO; most of the remaining lines are actually due to D 2 O. High accuracy variational predictions of line positions and intensities are used for the spectral assignment process.
Journal of Molecular Spectroscopy, 2005
This work presents new measurements of HDO line parameters in the near-infrared and visible regions (11 500-23 000 cm À1 ). The measurements consist in high-resolution Fourier transform absorption spectra of H 2 O/HDO/D 2 O vapor mixtures, obtained using a long absorption path. Spectra with and without nitrogen as the buffer gas were recorded. Due to the simultaneous presence of the three isotopologues H 2 O, D 2 O, and HDO, the H 2 O lines removal and the D 2 O lines identification were two necessary preliminary steps to derive the HDO line parameters. The D 2 O contribution was small and confined to the well-known 4m 1 + m 3 band. An extensive listing of HDO spectroscopic parameters was obtained, for the first time, by fitting some 3256 observed lines to Voigt line profiles. The list contains calibrated line positions, absorption cross-sections and, for many of the lines, N 2 -broadening coefficients, as well as N 2 -induced frequency shifts. As a result of the low HDO vapor pressures, it was not possible to retrieve the self-broadening parameters. The list is available on the http://www.ulb.ac.be/cpm website.
Intracavity laser absorption spectroscopy of HDO between 12 145 and 13 160 cm À1
The high resolution absorption spectrum of monodeuterated water, HDO, has been recorded by Intracavity Laser Absorption Spectroscopy (ICLAS) in the 12 145-13 160 cm À1 region. The achieved sensitivity (noise equivalent absorption on the order of a min $ 10 À9 cm À1) allowed detecting transitions with line strengths as weak as 10 À27 cm/molecule which is about 50 times lower than the weakest line intensities previously detected in the considered region. The rovibrational assignment of the 1179 lines attributed to the HDO isotopologue was based on the results of the variational calculations of Schwenke and Partridge as well as the recent calculations based on a new HDO potential energy surface refined from the fitting to the available experimental data. The overall agreement between these new calculations and the observed spectrum is very good, the rms deviation of the differences between the calculated and observed energy values being 0.05 cm À1. A set of 304 new experimental HDO energy levels was obtained. In particular, band origins for the (1 2 2), (2 0 2), and (3 1 1) vibrational states, at 12 568.190, 12 644.652, and 12 919.938 cm À1 , respectively, and their rotational sublevels are derived for the first time. A detailed HDO database of 1337 transitions was constructed and is provided as Supplementary Material.
Journal of Molecular Spectroscopy
This work presents new measurements of HDO line parameters in the near-infrared and visible regions (11 500-23 000 cm À1 ). The measurements consist in high-resolution Fourier transform absorption spectra of H 2 O/HDO/D 2 O vapor mixtures, obtained using a long absorption path. Spectra with and without nitrogen as the buffer gas were recorded. Due to the simultaneous presence of the three isotopologues H 2 O, D 2 O, and HDO, the H 2 O lines removal and the D 2 O lines identification were two necessary preliminary steps to derive the HDO line parameters. The D 2 O contribution was small and confined to the well-known 4m 1 + m 3 band. An extensive listing of HDO spectroscopic parameters was obtained, for the first time, by fitting some 3256 observed lines to Voigt line profiles. The list contains calibrated line positions, absorption cross-sections and, for many of the lines, N 2 -broadening coefficients, as well as N 2 -induced frequency shifts. As a result of the low HDO vapor pressures, it was not possible to retrieve the self-broadening parameters. The list is available on the http://www.ulb.ac.be/cpm website.
High-Resolution Study of Strongly Interacting Vibrational Bands of HDO in the Region 7600–8100 cm−1
Journal of Molecular Spectroscopy, 2000
The high-resolution Fourier transform spectrum of the HDO molecule was recorded and analyzed in the region 7600-8100 cm Ϫ1 where the weak vibration-rotation bands 3 1 and 1 ϩ 2 ϩ 3 are located. Because of the presence of strong local resonance interactions, transitions belonging to the 3 2 ϩ 3 and 6 2 bands were assigned as well. Spectroscopic parameters of all four bands were estimated, which reproduce initial line positions with accuracy close to experimental uncertainties.
Identification and simulation of the H2 16 O absorption spectrum in 5750–7965 cm–region
The rotational, centrifugal distortion, and resonance coupling constants as well as dipole moment parameters of six vibrational states, viz., (101), (021), (120), (200), (002), and (040) of the H2 16 O molecule have been determined from the fit to the experimental rotational energy levels and line strengths measured by R.A. Toth [Appl. Opt. 33, 4851(1994)]. Quite satisfactory agreement for the energy levels and intensities have been achieved using the effective rotational Hamiltonian in the Padé-Borel form and taking into account the conventional Coriolis, Fermi, Darling-Dennison, and the high-order resonance couplings. The rms deviation of the fitting is 0.025 cm -1 and 4.86% for 858 energy levels and intensities of 3038 lines, respectively. The calculations made enabled complete assignment of the lines of the experimental spectrum.
Journal of Quantitative Spectroscopy and Radiative Transfer, 2010
Absorption spectra of HDO/D 2 O mixtures recorded in the 5600-8800 cm À 1 region with a total pressure of water from 13 up to 18 hPa and an absorption path length of 600 m have been analyzed in order to obtain new spectroscopic data for HD O and D 2 18 O. In spite of the low natural 18 O concentration (about 2 Â 10 À 3 with respect to the 16 O one), about 1100 transitions belonging to HD 18 O and more than 280 transitions belonging to D 2 18 O have been assigned. Most of the D 2 18 O transitions belong to the n 1 +n 2 + n 3 and 2n 1 + n 3 bands. Sets of energy levels for seven vibrational states of D 2 18 O and four states of HD 18 O are reported for the first time. The comparison of the experimental data with the calculated values based on Partridge-Schwenke global variational calculations is discussed.
Journal of Quantitative Spectroscopy & Radiative Transfer, 1999
Fourier transform spectra of O-enriched, O-enriched, and natural water vapor recorded between 9600 and 11 400 cm\ have been analyzed to assign the H O spectral lines. More than 1000 transitions were finally assigned to the H O isotopic species leading to 420 precise experimental energy levels of the (0 0 3), (2 0 1), (1 2 1), (1 0 2), (3 0 0), (2 2 0) vibrational states. Rotational, centrifugal distortion, and resonance coupling parameters have been derived from the fit of the experimental energy levels to an effective Hamiltonian based on Pade´-Borel approximants well suited to describe the large centrifugal distortion in H O. The resulting rms deviation is 0.013 cm\ with 97 varied parameters.