THE ROVIBRATIONAL INTENSITIES OF THE 2ν3 BAND OF 12C16O18O AT 4639 cm-1

doi:10.1016/S0022-4073(98)00058-2

Journal of Quantitative Spectroscopy and Radiative Transfer

Volume 61, Issue 5, March 1999, Pages 695-701

https://doi.org/10.1016/S0022-4073(98)00058-2 Get rights and content

Abstract

The absolute intensities of transitions in the 2ν₃ vibrational band of ¹²C¹⁶O¹⁸O at 4639.5 cm^-1 have been measured in natural isotopic abundance; the spectra were obtained with 0.012 cm^-1 resolution using the McMath Fourier transform spectrometer of the National Solar Observatory located at Kitt Peak National Observatory. About 70 transitions have been fitted with an rms deviation of approximately 1.5% to obtain the rotationless band strength of S⁰_vib=1.442×10^-23 cm molecule^-1 at 296 K along with a small first-order Herman–Wallis parameter of A₁=3.5×10^-5; higher order Herman–Wallis parameters could not be determined. The measured line positions, obtained using the CO₂ gas samples in the range of 45–65 Torr at room temperature, confirm the current HITRAN tabulated values. The internal precision of our intensity measurements is very high, and the uncertainty due to possible systematic errors is judged to be less than ±3%.

References (0)

Cited by (12)

Room temperature linelists for CO<inf>2</inf> asymmetric isotopologues with ab initio computed intensities
2017, Journal of Quantitative Spectroscopy and Radiative Transfer
The present paper reports room temperature line lists for six asymmetric isotopologues of carbon dioxide: ¹⁶O¹²C¹⁸O (628), ¹⁶O¹²C¹⁷O (627), ¹⁶O¹³C¹⁸O (638),¹⁶O¹³C¹⁷O (637), ¹⁷O¹²C¹⁸O (728) and ¹⁷O¹³C¹⁸O (738), covering the range 0–8000 cm⁻¹. Variational rotation-vibration wavefunctions and energy levels are computed using the DVR3D software suite and a high quality semi-empirical potential energy surface (PES), followed by computation of intensities using an ab initio dipole moment surface (DMS). A theoretical procedure for quantifying sensitivity of line intensities to minor distortions of the PES/DMS renders our theoretical model as critically evaluated. Several recent high quality measurements and theoretical approaches are discussed to provide a benchmark of our results against the most accurate available data. Indeed, the thesis of transferability of accuracy among different isotopologues with the use of mass-independent PES is supported by several examples. Thereby, we conclude that the majority of line intensities for strong bands are predicted with sub-percent accuracy. Accurate line positions are generated using an effective Hamiltonian, constructed from the latest experiments. This study completes the list of relevant isotopologues of carbon dioxide; these line lists are available to remote sensing studies and inclusion in databases.
CDSD-296, high resolution carbon dioxide spectroscopic databank: Version for atmospheric applications
2015, Journal of Quantitative Spectroscopy and Radiative Transfer
Citation Excerpt :
For applications to other atmospheres different values should be used [36]. The observed line positions and intensities for the 12 stable isotopologues collected from the literature and from a number of private communications [2–13,19,20,22–28,30,53,55–79,87–232] serve as input information for fittings. More than 179,000 line positions and near 70,000 line intensities from more than 200 measured spectra have been collected.
We present an atmospheric version, CDSD-296, of the carbon dioxide spectroscopic databank (CDSD). The databank contains the calculated line parameters (positions, intensities, air- and self-broadened half-widths, coefficients of temperature dependence of air-broadened half-widths and air pressure-induced line shifts) of the twelve stable isotopic species of CO₂. The reference temperature is T_ref=296 K and the intensity cutoff is I_cut=10⁻³⁰ cm⁻¹/(molecule cm⁻²). More than 500,000 lines covering the 6–14,075 cm⁻¹ spectral range are included in CDSD-296. The databank has been generated within the framework of the method of effective operators and based on the global weighted fits of spectroscopic parameters (parameters of the effective Hamiltonians and effective dipole moment operators) to observed data collected from the literature. The fitted models are able to reproduce known measured positions and intensities with accuracies compatible with measurement uncertainties. The line-shape parameters originate from the recent theoretical and semi-empirical calculations. Comparisons of CDSD-296 with HITRAN-2012, GEISA-2011, and the AMES line lists are also given.
Infrared spectroscopy of 17O- and 18O-enriched carbon dioxide: Line positions and intensities in the 3200-4700cm-1 region. Global modeling of the line positions of 16O12C17O and 17O12C17O
2014, Journal of Quantitative Spectroscopy and Radiative Transfer
Citation Excerpt :
In both papers the intensities were reported with the uncertainties from 2.0% to 10.0%. In Ref. [18] a natural sample was used and in Ref. [20] 18O enriched sample was used. In the present paper the line intensities were measured for four bands of this series: 00021-00001, 01121-01101, 30002-00001 and 30003-00001.
The line positions and intensities of carbon dioxide isotopologues have been retrieved in 3200–4700 cm⁻¹ region from Fourier transform spectra of carbon dioxide recorded in LADIR (Paris, France) with the Bruker IFS 125-HR [Jacquemart D et al. J Quant Spectrosc Radiat Trans 2012;113:961–75]. In total 11318 line positions and intensities of 151 bands of 12 isotopologues ¹⁶O¹²C¹⁶O, ¹⁶O¹³C¹⁶O, ¹⁶O¹²C¹⁸O, ¹⁶O¹²C¹⁷O, ¹⁶O¹³C¹⁸O, ¹⁶O¹³C¹⁷O, ¹⁸O¹²C¹⁸O, ¹⁷O¹²C¹⁸O, ¹⁸O¹³C¹⁸O, ¹⁷O¹²C¹⁷O, ¹⁷O¹³C¹⁸O, and ¹⁷O¹³C¹⁷O have been retrieved. 53 bands were newly assigned. All studied bands belong to the ΔP=5 and ΔP=6 series of transitions, where $P = 2 V_{1} + V_{2} + 3 V_{3}$ is the polyad number (V_i are the vibrational quantum numbers). The accuracy of the line position measurement is about 0.3×10⁻³ cm⁻¹ for the unblended and not very weak lines. The accuracy of the line intensities varies from 4% to 15% depending on the isotopologue, on the intensity of the line and on the extent of the line overlapping. The spectroscopic constants for the majority of the observed bands have been derived. The observed line positions together with those collected from the literature were used to fit the effective Hamiltonian parameters for the ¹⁶O¹²C¹⁷O and ¹⁷O¹²C¹⁷O isotopologues. In both cases the fitted models were capable of reproducing the measured line positions with accuracy compatible with the measurement uncertainties (rms are 0.0011 cm⁻¹ and 0.0009 cm⁻¹ for ¹⁶O¹²C¹⁷O and ¹⁷O¹²C¹⁷O, respectively). The observed intensities were used to fit the effective dipole moment parameters for the ΔP=5 and ΔP=6 series of transitions of ¹⁶O¹²C¹⁷O, ¹⁷O¹²C¹⁷O and ¹⁶O¹²C¹⁸O isotopologues of carbon dioxide.
High sensitivity cavity ring down spectroscopy of 18O enriched carbon dioxide between 5850 and 7000cm-1: I. Analysis and theoretical modeling of the 16O12C18O spectrum
2013, Journal of Quantitative Spectroscopy and Radiative Transfer
Citation Excerpt :
The EH structure and details of the GIP computer code which was used to fit the EH parameters to measured line positions are given in Refs. [23,24]. The input file of measured line positions consists of data used in the previous fit [21,30–43], data from Refs. [1–5, 18–20, 44–47], previous measurements [50–53] which were not included in the previous fit and data from this work (TW). The total number of entries in the data file is over 27,000 (compared to about 6600 in Ref. [22]).
The room temperature absorption spectrum of highly ¹⁸O enriched carbon dioxide has been recorded by very high sensitivity CW-Cavity Ring Down spectroscopy between 5851 and 6990 cm⁻¹ (1.71–1.43 μm). The achieved sensitivity (noise equivalent absorption α_min∼5×10⁻¹⁰−5×10^–11 cm⁻¹) has allowed the detection of more than 19,000 transitions belonging to eleven isotopologues of carbon dioxide. This first report is devoted to the analysis of the ¹⁶O¹²C¹⁸O data. A total of 6452 transitions belonging to 71 bands were rovibrationnally assigned on the basis of the predictions of the effective Hamiltonian model. For comparison, only twelve ¹⁶O¹²C¹⁸O bands were previously measured by Fourier Transform spectroscopy in the region. Line intensities of the weakest transitions are on the order of 2×10^–29 cm/molecule. The studied spectral region is formed by ΔP=8, 9 and 10 series of transitions, where $P = 2 V_{1} + V_{2} + 3 V_{3}$ is the polyad number (V_i are vibrational quantum numbers). The band-by-band analysis has allowed deriving accurate spectroscopic parameters of 69 bands from a fit of the measured line positions. A few resonance perturbations were identified. In particular, the 31112 (P=10) and 51105 (P=11) states belonging to different polyads are anharmonically coupled. The resulting intensity transfer leads to the observation of several extra lines of the 51105-01101 hot band which could be assigned.
A major result of the present work is the measurement of the ΔP=8 bands of ¹⁶O¹²C¹⁸O near 5900 cm⁻¹ which are the main responsible of the absorption of carbon dioxide in natural isotopic abundance in the region but are absent in the current version of the CO₂ spectroscopic databases (HITRAN, GEISA, and CDSD). These ΔP=8 bands may significantly impact the transmission of CO₂ in the 1.70 µm transparency window of importance for Venus spectra.
Using the large set of newly measured line positions and those collected from the literature, the global modeling of the ¹⁶O¹²C¹⁸O line positions within the effective Hamiltonian approach has been performed and a new set of Hamiltonian parameters has been obtained. Using a similar approach, the global fits of the obtained intensity values of the ΔP=8, 9 and 10 series of transitions were used to derive the corresponding set of effective dipole moment parameters.
The obtained results will help to improve importantly the quality of the ¹⁶O¹²C¹⁸O line positions and line intensities in the most currently used spectroscopic databases of carbon dioxide.
Fourier transform spectroscopy of 12C18O<inf>2</inf> and 16O12C18O in the 3800-8500 cm-1 region and the global modeling of the absorption spectrum of 12C18O<inf>2</inf>
2008, Journal of Molecular Spectroscopy
The absorption spectrum of the ¹⁸O enriched carbon dioxide has been recorded at Doppler limited resolution with a Fourier transform spectrometer in the spectral range 3800–8500 cm⁻¹. Seventeen cold bands (14Σ–Σ and 3Σ–Π) and nine hot bands (9Π–Π) of ¹²C¹⁸O₂, nineteen cold bands (18Σ–Σ and 1Σ–Π) and eighteen hot bands (6Σ–Σ, 9Π–Π and 3Δ–Δ) of ¹⁶O¹²C¹⁸O have been observed. Among them, 14 ¹²C¹⁸O₂ bands and 12 ¹⁶O¹²C¹⁸O bands are observed for the first time. The spectroscopic parameters G_v, B_v, and centrifugal distortion constants, have been determined for all observed bands. Effective Hamiltonian parameters for the ¹²C¹⁸O₂ isotopic species are retrieved from the global fitting of the observed line positions presented in this paper and collected from the literature. As the result, 65 obtained effective Hamiltonian parameters reproduce 5443 observed line positions of 73 ¹²C¹⁸O₂ bands with RMS = 0.00145 cm⁻¹.
Line positions and strengths of 16O12C18O, 18O12C18O and 17O12C18O between 2200 and 7000 cm-1
2007, Journal of Molecular Spectroscopy
Line positions and strengths of ¹⁶O¹²C¹⁸O (628), ¹⁸O¹²C¹⁸O (828) and ¹⁷O¹²C¹⁸O (728) were measured between 2200 and 7000 cm⁻¹ using 22 near infrared (NIR) absorption spectra recorded at 0.01–0.013 cm⁻¹ resolution with the McMath–Pierce Fourier transform spectrometer located at the National Solar Observatory on Kitt Peak, Arizona. These data were obtained at room temperature using absorption cells with optical path lengths ranging from 2.4 to 385 m; the cells were filled with natural and ¹⁸O-enriched samples of CO₂ at pressures ranging from 0.54 to 252 torr. The observed line positions were analyzed to obtain the upper state band centers and rotational constants for 17 bands of ¹⁶O¹²C¹⁸O, 19 bands of ¹⁸O¹²C¹⁸O and 8 bands of ¹⁷O¹²C¹⁸O. The majority of the ¹⁸O¹²C¹⁸O and ¹⁷O¹²C¹⁸O bands were measured for the first time. In addition, the rotational constants for the lower states 00001, 01101e and 01101f were derived for all three species using the method of combination differences in which the averaged values obtained from the line positions of two or more bands were least-squares-fitted. Rovibrational parameters were also obtained for the 02201e, 02201f, 10002 and 10001 states of ¹⁸O¹²C¹⁸O. The line position analysis revealed that transitions of the levels 38 ⩽ J′ ⩽ 46 of the 11111f ← 01101f band of ¹⁸O¹²C¹⁸O are perturbed. Perturbed transitions were also observed for the 12212 ← 02201 band and in the high-J transitions (J′ ⩾ 49) of the 20012 ← 00001 band of ¹⁸O¹²C¹⁸O. Band strengths and Herman–Wallis-like F-factor coefficients were determined for 21 bands of ¹⁶O¹²C¹⁸O, 25 bands of ¹⁸O¹²C¹⁸O and 8 bands of ¹⁷O¹²C¹⁸O from least-squares fits to more than 3700 measured transition intensities; band strengths and line positions for 34 of these bands were obtained for the first time.

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Journal of Quantitative Spectroscopy and Radiative Transfer

Abstract

References (0)

Cited by (12)

Room temperature linelists for CO<inf>2</inf> asymmetric isotopologues with ab initio computed intensities

CDSD-296, high resolution carbon dioxide spectroscopic databank: Version for atmospheric applications

Infrared spectroscopy of <sup>17</sup>O- and <sup>18</sup>O-enriched carbon dioxide: Line positions and intensities in the 3200-4700cm<sup>-1</sup> region. Global modeling of the line positions of <sup>16</sup>O<sup>12</sup>C<sup>17</sup>O and <sup>17</sup>O<sup>12</sup>C<sup>17</sup>O

High sensitivity cavity ring down spectroscopy of <sup>18</sup>O enriched carbon dioxide between 5850 and 7000cm<sup>-1</sup>: I. Analysis and theoretical modeling of the <sup>16</sup>O<sup>12</sup>C<sup>18</sup>O spectrum

Fourier transform spectroscopy of <sup>12</sup>C<sup>18</sup>O<inf>2</inf> and <sup>16</sup>O<sup>12</sup>C<sup>18</sup>O in the 3800-8500 cm<sup>-1</sup> region and the global modeling of the absorption spectrum of <sup>12</sup>C<sup>18</sup>O<inf>2</inf>

Line positions and strengths of <sup>16</sup>O<sup>12</sup>C<sup>18</sup>O, <sup>18</sup>O<sup>12</sup>C<sup>18</sup>O and <sup>17</sup>O<sup>12</sup>C<sup>18</sup>O between 2200 and 7000 cm<sup>-1</sup>