High sensitivity cw-cavity ringdown and Fourier transform absorption spectroscopies of 13CO2

Ding, Yue; Macko, Peter; Romanini, D.; Perevalov, V.I.; Tashkun, S.A.; Teffo, J.-L.; Hu, S.-M.; Campargue, A.

doi:10.1016/j.jms.2004.03.009

Cited by 72 publications

(96 citation statements)

References 35 publications

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“…With respect to the fibered DFB laser set-up used here, it was presented in detail in [19] and applied in the same spectral region to the spectroscopy of carbon dioxide [20]. The reader is referred to these references for more details.…”

Section: Methodsmentioning

confidence: 99%

“…After linearization of the wavenumber scale using fringes of an etalon (see [20] for more details), the spectrum was absolutely calibrated using accurate values of water line positions given in [11] and included in the HITRAN database [22]. We estimate the accuracy of the wavenumber calibration to be better than 0.002 cm À1 as confirmed by (i) the comparison of the line positions measured in the overlapping spectral region corresponding to two successive DFB lasers, (ii) the comparison of the line positions measured by Fourier transform spectroscopy [11,13], and also those obtained recently in the 4200-6600 cm À1 spectral region by the Bruxelles-Reims group with the same 50 m multipass cell associated to a mobile Bruker 120 M spectrometer which was previously applied in the near infrared and visible regions [23,24], and (iii) the rotational analysis (see below) which leads to uncertainty values of the energy levels, generally better than 0.001 cm À1 even if transitions reaching a given upper state are generally spread over several spectral sections which were calibrated independently.…”

Section: Wavenumber Calibrationmentioning

confidence: 99%

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High sensitivity CW-cavity ring down spectroscopy of water in the region of the 1.5μm atmospheric window

Macko

Romanini

Михайленко

et al. 2004

Journal of Molecular Spectroscopy

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150

118

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Section: Methodsmentioning

confidence: 99%

Section: Wavenumber Calibrationmentioning

confidence: 99%

High sensitivity CW-cavity ring down spectroscopy of water in the region of the 1.5μm atmospheric window

Macko

Romanini

Михайленко

et al. 2004

Journal of Molecular Spectroscopy

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150

118

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“…We compared the CO 2 (g) vibrational frequencies and C@O bond lengths using each method/basis set combination with measured frequencies, corrected for anharmonicity (Table A4) (Tashkun et al, 1998;Ding et al, 2004). The QCISD/6-311++G(2d,2p) model has the smallest rootmean squared misfit (RMS 11 ) (13.8 cm…”

Section: A22 Comparison Of Measured and Model Co 2 (G) Vibrationalmentioning

confidence: 99%

Theoretical constraints on the effects of pH, salinity, and temperature on clumped isotope signatures of dissolved inorganic carbon species and precipitating carbonate minerals

Hill

Tripati

Schauble

2014

Geochimica et Cosmochimica Acta

145

194

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The use of carbonate 'clumped isotope' thermometry as a geochemical technique to determine temperature of formation of a carbonate mineral is predicated on the assumption that the mineral has attained an internal thermodynamic equilibrium. If true, then the clumped isotope signature is dependent solely upon the temperature of formation of the mineral without the need to know the isotopic or elemental composition of coeval fluids. However, anomalous signatures can arise under disequilibrium conditions that can make the estimation of temperatures uncertain by several degrees Celsius. Here we use ab initio calculations to examine the potential disequilibrium mineral signatures that may arise from the incorporation of dissolved inorganic carbon (DIC) species (predominantly aqueous carbonate and bicarbonate ions) into growing crystals without full equilibration with the crystal lattice.We explore theoretically the nature of clumping in the individual DIC species and the composite DIC pool under varying pH, salinity, temperature, and isotopic composition, and speculate about their effects upon the resultant disequilibrium clumping of the precipitates. We also calculate equilibrium clumped signatures for the carbonate minerals calcite, aragonite, and witherite. Our models indicate that each DIC species has a distinct equilibrium clumped isotope signature such that, (witherite). We define the calcite clumped crossover pH as the pH at which the composite D 47 (DIC pool) = D 47 (equilibrium calcite). If disequilibrium D 47 (calcite) is misinterpreted as equilibrium D 47 (calcite), it is possible to overestimate or underestimate the growth temperature by small but significant amounts. Increases in salinity lower the clumped crossover pH and may cause larger effects. Extreme effects of pH, salinity, and temperature, such as between cold freshwater lakes at high latitudes to hot hypersaline environments, are predicted to have sizeable effects on the clumped isotope composition of aqueous DIC pools.In order to determine the most reliable and efficient modeling methods to represent aqueous dissolved inorganic carbon (DIC) species and carbonate minerals, we performed convergence and sensitivity testing on several different levels of theory. We used 4 different techniques for modeling the hydration of DIC: gas phase, implicit solvation (PCM and SMD), explicit solvation (ion with 3 water molecules) and supermolecular clusters (ion plus 21 to 32 water molecules with geometries generated by molecular dynamics). For each solvation technique, we performed sensitivity testing by combining different levels of theory (up to 8 ab initio/hybrid methods, each with up to 5 different sizes of basis sets) to understand the limits of each technique. We looked at the degree of convergence with the most complex (and accurate) models in order to select the most reliable and efficient modeling methods. The B3LYP method combined with the 6-311++G(2d,2p) basis set with supermolecular clusters worked well.

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“…It allows a continuous coverage of the 6130-6750 cm À1 spectral region, with a typical sensitivity of 5 · 10 À10 cm À1 . The same setup has recently been applied to the spectroscopy of water vapor [9] and of the 13 CO 2 isotopologue [10].…”

Section: Introductionmentioning

confidence: 99%

High-sensitivity CW-cavity ringdown spectroscopy of 12CO2 near 1.5μm

Majcherova

Macko

Romanini

et al. 2005

Journal of Molecular Spectroscopy

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High sensitivity cw-cavity ringdown and Fourier transform absorption spectroscopies of 13CO2

Cited by 72 publications

References 35 publications

High sensitivity CW-cavity ring down spectroscopy of water in the region of the 1.5μm atmospheric window

High sensitivity CW-cavity ring down spectroscopy of water in the region of the 1.5μm atmospheric window

Theoretical constraints on the effects of pH, salinity, and temperature on clumped isotope signatures of dissolved inorganic carbon species and precipitating carbonate minerals

High-sensitivity CW-cavity ringdown spectroscopy of 12CO2 near 1.5μm

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