Q
          -branch linewidths of N2 perturbed by H2: Experiments and quantum calculations from an <i>ab initio</i> potential

Gómez, Laura; Martínez, Raúl Z.; Bermejo, Dionisio; Thibault, Franck; Joubert, P.; Bussery‐Honvault, Béatrice; Bonamy, J.

doi:10.1063/1.2731789

Cited by 27 publications

(37 citation statements)

References 28 publications

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“…Nonetheless, we can compare the C 2 H 2 -H 2 PES with the N 2 -H 2 one. [26,61] The C 2 H 2 -H 2 potential is deeper and more anisotropic than the N 2 -H 2 potential. We infer that this is due to the fact that the magnitude of the quadrupole moment of the acetylene is roughly 4.5 times [62,63] the quadrupole of N 2 , [61] and that the polarizability as well as the anisotropic polarizability of the acetylene are larger for acetylene (roughly twice) than for nitrogen.…”

Section: Resultsmentioning

confidence: 99%

“…Comparison of computed and measured PB coefficients is thus a test of the validity of the interaction potential we propose. The method of calculations is very similar to that used for our N 2 -H 2 study [26] and thus only the salient details will be given here.…”

Section: Calculations Of Pressure Broadening Cross Sectionsmentioning

confidence: 99%

“…where [26,52]. A standard interpolation method [52] is then used to compute the radial coefficients for R values needed in the dynamical treatment.…”

Section: B Representation Of the Potential Energy Surfacementioning

confidence: 99%

“…While the supermolecular CCSD(T) method has to be corrected for basis set superposition error (BSSE) [43], it is competitive in accuracy with the perturbative and BSSE-free SAPT method (see also Ref. 26 for additional tests).…”

Section: Introductionmentioning

confidence: 99%

“…The corresponding computer cost is much higher than for semi-classical computations, and thus such quantum calculations are quite rare. [25][26][27][28][29][30] However they are valuable benchmark calculations to evaluate the accuracy of more approximate methods.…”

Section: Introductionmentioning

confidence: 99%

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Linewidths of C2H2 perturbed by H2: experiments and calculations from an ab initio potential

Thibault

Corretja

Viel

et al. 2008

Phys. Chem. Chem. Phys.

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In this work we present a theoretical and experimental study of the acetylene -hydrogen system.A potential surface considering rigid monomers has been obtained by ab initio quantum chemistry methods. This 4-dimensional potential is further employed to compute using the close-clouping approach and the coupled-states approximation pressure broadening coefficients of C 2 H 2 isotropic Raman Q lines over a temperature range of 77 to 2000 K. Experimental data for the acetylene ν 2 Raman lines broadened by molecular hydrogen are obtained using stimulated Raman spectroscopy.The comparison at 143 K of theoretical values with experimental data is promising. Approximations to increase computational efficiency are proposed. *

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Section: Resultsmentioning

confidence: 99%

Section: Calculations Of Pressure Broadening Cross Sectionsmentioning

confidence: 99%

“…where [26,52]. A standard interpolation method [52] is then used to compute the radial coefficients for R values needed in the dynamical treatment.…”

Section: B Representation Of the Potential Energy Surfacementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Linewidths of C2H2 perturbed by H2: experiments and calculations from an ab initio potential

Thibault

Corretja

Viel

et al. 2008

Phys. Chem. Chem. Phys.

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N₂H₂ isotropic Raman Q‐branch linewidths: an Energy‐Corrected Sudden scaling law

Joubert

Bonamy

Gómez

et al. 2008

J Raman Spectroscopy

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The Energy-Corrected Sudden (ECS) model has been widely developed to calculate rovibrational Raman linewidths as well as the overlap between lines through the off-diagonal elements of the relaxation matrix. The accuracy of the results depends on the precision of the input data on which the ECS parameters are fitted. Starting from recent experimental and theoretical data for nitrogen (N 2 ) Q-branch perturbed by hydrogen from 77 to 580 K, we have determined the ECS parameters for this molecular system and calculated systematically the N 2 -H 2 line broadening coefficients for J = 0 to 20 up to 2000 K, which will be useful for combustion diagnostics purposes.

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Improvement of rotational CARS thermometry in fuel‐rich hydrocarbon flames by inclusion of N₂‐H₂ Raman line widths

Bohlin¹,

Vestin²,

Joubert³

et al. 2009

J Raman Spectroscopy

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In rotational coherent anti-Stokes Raman spectroscopy (CARS) thermometry applied to air-fed flames, the temperature sensitivity mainly depends on the intensity distribution of the nitrogen spectral lines. Temperatures are estimated by numerical fitting of theoretical spectra to experimental ones, and one uncertainty in the calculation of theoretical CARS spectra for specific flame conditions is the accuracy in utilized line-broadening coefficients. In a previous article, self-broadened N 2 -N 2 line widths were considered in the spectral calculations as well as those of N 2 -CO, N 2 -CO 2 , N 2 -H 2 O, and N 2 -O 2 . In the present article, we also include N 2 -H 2 line widths calculated from a newly developed model, and it is shown that the evaluated temperature from flame spectra increases with increasing mole fractions of hydrogen. For example, in a very rich flame at = 2.5, the use of available line-width data for all major species gives a temperature raise of 72 K at a temperature of ∼1700 K, in comparison with using self-broadened N 2 -N 2 line widths only. Half of this temperature raise is related to the inclusion of N 2 -H 2 line widths. This article emphasizes the importance of using adequate line-broadening models for rotational CARS thermometry in flames. Copyright

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Q -branch linewidths of N2 perturbed by H2: Experiments and quantum calculations from an ab initio potential

Cited by 27 publications

References 28 publications

Linewidths of C2H2 perturbed by H2: experiments and calculations from an ab initio potential

Linewidths of C2H2 perturbed by H2: experiments and calculations from an ab initio potential

N₂H₂ isotropic Raman Q‐branch linewidths: an Energy‐Corrected Sudden scaling law

Improvement of rotational CARS thermometry in fuel‐rich hydrocarbon flames by inclusion of N₂‐H₂ Raman line widths

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Q -branch linewidths of N2 perturbed by H2: Experiments and quantum calculations from an ab initio potential

Cited by 27 publications

References 28 publications

Linewidths of C2H2 perturbed by H2: experiments and calculations from an ab initio potential

Linewidths of C2H2 perturbed by H2: experiments and calculations from an ab initio potential

N2H2 isotropic Raman Q‐branch linewidths: an Energy‐Corrected Sudden scaling law

Improvement of rotational CARS thermometry in fuel‐rich hydrocarbon flames by inclusion of N2‐H2 Raman line widths

Contact Info

Product

Resources

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N₂H₂ isotropic Raman Q‐branch linewidths: an Energy‐Corrected Sudden scaling law

Improvement of rotational CARS thermometry in fuel‐rich hydrocarbon flames by inclusion of N₂‐H₂ Raman line widths