Collisional broadening and spectral shapes of absorption lines of free and nanopore-confined O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>gas

Hartmann, Jean‐Michel; Sironneau, V.; Boulet, C.; Svensson, Tomas; Hodges, Joseph T.; Xu, Cuilian

doi:10.1103/physreva.87.032510

Cited by 54 publications

(56 citation statements)

References 59 publications

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“…This requantization was applied only when the torque due to intermolecular interactions is below a properly chosen limit in order to let rotational-speed changes build up during collisions. 19,20 Thanks to the small values of the rotational constants of CO 2 and O 2 , the changes of ω i induced by this requantization do not influence the evolution of the system and its energy is thus conserved. For HCl which has a much larger rotational constant, a new requantization scheme has been used.…”

Section: Classical Molecular Dynamics Simulationsmentioning

confidence: 99%

“…[19][20][21][22] For that, all measured and calculated spectra have been fitted with Voigt profiles, and we then compare the obtained fit residuals and retrieved parameters. This allows another comparison between measured and calculated spectra.…”

Section: Comparison Between Measured and Cmds-calculated Spectralmentioning

confidence: 99%

“…In recent years, classical molecular dynamics simulations (CMDS) have been successfully used to predict the line shapes of linear molecules such as CO 2 or O 2 without use of any adjustable parameter. [19][20][21][22] From reliable intermolecular potentials, one can calculate the auto-correlation function of the dipole moment and then the absorption spectrum. Using a requantization procedure for the classical molecular rotation, the spectrum of a line can be calculated and then compared with the measured profile.…”

Section: Introductionmentioning

confidence: 99%

“…Comparison between CMDS-calculated spectra and measurements for both CO 2 and O 2 absorption lines at different pressures and in various spectral regions showed very good agreement. [19][20][21][22] In the present work, CMDS are thus used for the calculation of the absorption line shapes of HCl diluted in Ar. For that, a new requantization procedure has been adopted in order to represent the rotational motion of HCl molecules.…”

Section: Introductionmentioning

confidence: 99%

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Spectral shapes of Ar-broadened HCl lines in the fundamental band by classical molecular dynamics simulations and comparison with experiments

Doménech

2014

The Journal of Chemical Physics

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Spectral shapes of isolated lines of HCl perturbed by Ar are investigated for the first time using classical molecular dynamics simulations (CMDS). Using reliable intermolecular potentials taken from the literature, these CMDS provide the time evolution of the auto-correlation function of the dipole moment, whose Fourier-Laplace transform leads to the absorption spectrum. In order to test these calculations, room temperature spectra of various lines in the fundamental band of HCl diluted in Ar are measured, in a large pressure range, with a difference-frequency laser spectrometer. Comparisons between measured and calculated spectra show that the CMDS are able to predict the large Dicke narrowing effect on the shape of HCl lines and to satisfactorily reproduce the shapes of HCl spectra at different pressures and for various rotational quantum numbers.

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Section: Classical Molecular Dynamics Simulationsmentioning

confidence: 99%

Section: Comparison Between Measured and Cmds-calculated Spectralmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Spectral shapes of Ar-broadened HCl lines in the fundamental band by classical molecular dynamics simulations and comparison with experiments

Doménech

2014

The Journal of Chemical Physics

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“…calculations based on quantum mechanical scattering and solving transport/relaxation equation [19][20][21] or based on classical molecular dynamic simulations (CMDS) 22,23 can significantly reduce the number of approximations for spectra evaluation.…”

Section: Introductionmentioning

confidence: 99%

Velocity-changing collisions in pure H2 and H2-Ar mixture

Wcisło

Tran

Kassi

et al. 2014

The Journal of Chemical Physics

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We show how to effectively introduce a proper description of the velocity-changing collisions into the model of isolated molecular transition for the case of self-and Ar-perturbed H 2 . We demonstrate that the billiardball (BB) approximation of the H 2 -H 2 and H 2 -Ar potentials gives an accurate description of the velocitychanging collisions. The BB model results are compared with ab initio classical molecular dynamics simulations (CMDS). It is shown that the BB model correctly reproduces not only the principal properties such as frequencies of velocity-changing collisions or collision kernels, but also other characteristics of H 2 -H 2 and H 2 -Ar gas kinetics like rate of speed-changing collisions. Finally, we present line-shape measurement of Q (1) line of the first overtone band of self-perturbed H 2 . We quantify the systematic errors of line-shape analysis caused by the use of oversimplified description of velocity-changing collisions. These conclusions will have significant impact on recent rapidly developing ultra-accurate metrology based on Doppler-limited spectroscopic measurements like Doppler-width thermometry, atmosphere monitoring, Boltzmann constant determination or transition position and intensity determination for fundamental studies.

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Characterization of strongly scattering nanoporous materials as miniaturized multipass cell for tunable diode laser absorption spectroscopy

et al. 2017

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Collisional broadening and spectral shapes of absorption lines of free and nanopore-confined O2gas

Cited by 54 publications

References 59 publications

Spectral shapes of Ar-broadened HCl lines in the fundamental band by classical molecular dynamics simulations and comparison with experiments

Spectral shapes of Ar-broadened HCl lines in the fundamental band by classical molecular dynamics simulations and comparison with experiments

Velocity-changing collisions in pure H2 and H2-Ar mixture

Characterization of strongly scattering nanoporous materials as miniaturized multipass cell for tunable diode laser absorption spectroscopy

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