Semi-empirical dipole moment of carbon monoxide and line lists for all its isotopologues revisited

Meshkov, V. V.; Ermilov, Aleksander Yu.; Stolyarov, A. V.; Medvedev, Emile S.; Ushakov, V. G.; Gordon, Iouli E.

doi:10.1016/j.jqsrt.2022.108090

Cited by 17 publications

(24 citation statements)

References 68 publications

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“…1(d); blue stars) that has recently been created. Similar to generation of the HITRAN 2020 line list, the new one was based on a global fit of a parametrized DMC to multiple CO vibrational bands (up to the fifth overtone) [41]. Comparison to our results shows good agreement (at the promille level) both with the present experimental data and ab initio calculations.…”

supporting

confidence: 71%

“…However, the two sets of calculated values tend to diverge with increasing J in the P branch, with differences of 2.0‰ at m ¼ −25 that increase to 3.7‰ at m ¼ −46. Thus, our comparison between the present ab initio intensities and the semiempirical results from [41] also provides a measure of uncertainty in the latter values, which without the present results cannot be easily assessed. This difficulty arises because uncertainties in the intensity data from prior measurements, which were used in the global fit of [41], are often underestimated, as can be seen in Fig.…”

mentioning

confidence: 88%

“…Note the extended range of the y-axis scale compared to the other panels. Panel (d): m dependence of (S=S HT − 1) where S corresponds to experimental (open symbols) and theoretical (orange squares) intensities from this work as well as semiempirical intensities from Ref [41]. (blue stars).…”

mentioning

confidence: 99%

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Subpromille Measurements and Calculations of CO (3–0) Overtone Line Intensities

et al. 2022

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Intensities of lines in the near-infrared second overtone band (3-0) of 12 C 16 O are measured and calculated to an unprecedented degree of precision and accuracy. Agreement between theory and experiment to better than 1 is demonstrated by results from two laboratories involving two independent absorption-and dispersion-based cavity-enhanced techniques. Similarly, independent Fourier transform spectroscopy measurements of stronger lines in this band yield mutual agreement and consistency with theory at the 1 level. This set of highly accurate intensities can provide an intrinsic reference for reducing biases in future measurements of spectroscopic peak areas.

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confidence: 71%

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confidence: 88%

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Subpromille Measurements and Calculations of CO (3–0) Overtone Line Intensities

et al. 2022

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“…19 One of the unsolved problems connected to developing universal models for the band intensities of a given molecule is the accurate measurement and calculation of the highly excited overtone spectra. 20,21 In particular, Medvedev 22 analyzed the nature of the intensities of overtone vibrational transitions and highlighted a number of problems with standard approaches. Subsequent studies 20,21,[23][24][25][26] highlighted artifacts in calculations of overtone intensities and suggested functional solutions to the form of the dipole moment curve (DMC); more details are given in Sec.…”

Section: Introductionmentioning

confidence: 99%

Measurement and calculation of CO (7–0) overtone line intensities

Балашов

Bielska

et al. 2023

The Journal of Chemical Physics

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Intensities of 14 lines in the sixth overtone (7–0) band of carbon monoxide (12C16O) are measured in the visible range between 14 300 and 14 500 cm−1 using a frequency-stabilized cavity ring-down spectrometer. This is the first observation of such a high and weak overtone spectrum of the CO molecule. A theoretical model is constructed and tested based on the use of a high accuracy ab initio dipole moment curve and a semi-empirical potential energy curve. Accurate studies of high overtone transitions provide a challenge to both experiment and theory as the lines are very weak: below 2 × 10−29 cm molecule−1 at 296 K. Agreement between theory and experiment within the experimental uncertainty of a few percent is obtained. However, this agreement is only achieved after issues with the stability of the Davidson correction to the multi-reference configuration interaction calculations are addressed.

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“…To overcome these problems, it is increasingly common to apply a procedure in which the sought functions are determined by fitting their suitable mathematical approximants to available experimental data (see, e.g., refs − ). Unfortunately, the choice of suitable approximants may be a complicated task because the shapes of the genuine functions are not known a priori and because the elementary mathematical functions available may not be flexible enough (see, e.g., refs − and references therein). Therefore, despite the broad variety of their literature variants (especially in the case of the potential energy function), they easily become rather too awkward to allow “smooth” fitting.…”

Section: Introductionmentioning

confidence: 99%

Reduced Radial Curves of Diatomic Molecules

Špirko

2023

J. Chem. Theory Comput.

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The prospect of using the concept of a universal reduced potential energy curve (RPC) for a broader class of radial molecular functions is explored by performing appropriate model calculations for the electric dipole moment functions of the hydrogen halides HF, HCl, and HBr. The reduced radial functions of the model systems, constructed from their best available theoretical approximants, coincide so closely that they can be used as few-parameter universal representations of functions available in the literature. Given the mathematical nature of the problem addressed here, the results are not limited to the functions studied but can be applied equally well to all radial molecular functions that have similar shapes, such as electric quadrupole moment and dipole polarizability functions.

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Semi-empirical dipole moment of carbon monoxide and line lists for all its isotopologues revisited

Cited by 17 publications

References 68 publications

Subpromille Measurements and Calculations of CO (3–0) Overtone Line Intensities

Subpromille Measurements and Calculations of CO (3–0) Overtone Line Intensities

Measurement and calculation of CO (7–0) overtone line intensities

Reduced Radial Curves of Diatomic Molecules

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