Using CMDS to study spectral shapes of methane broadened by nitrogen and comparison with experiment

Tuong Le Cong, Jose-Luis Domenech, Muriel Lepere, Ha Tran

Résultats de recherche: Contribution à un événement scientifique (non publié)Poster

Résumé

Absorption spectra of methane transitions broadened by nitrogen have been calculated for the first time using a requantized classical molecular dynamic simulation [1]. For that, the time evolution of the auto-correlation function of the dipole moment vector, assumed along a C-H axis, was computed using accurate site-site intermolecular potentials for a CH4-N2 system [2-4]. A requantization procedure [5] was applied to the classical rotation and spectra were then derived as the Fourier-Laplace transform of the auto-correlation function. These computed spectra were compared with experimental ones recorded with a tunable diode laser spectrometer [6] and a difference-frequency laser one [7]. Specifically, nine isolated methane lines broadened by nitrogen, belonging to various vibrational bands and having rotational quantum numbers J from 0 to 9, were measured at room temperature and at several pressures from 20 to 945 mbar. Comparisons between measured and calculated spectra were made through their fits using the Voigt profile. The results show that ab initio calculated spectra reproduce with very high fidelity non-Voigt effects on the measurements and that classical molecular dynamic simulations can be used to predict spectral shapes of isolated lines of methane perturbed by nitrogen [8]
langue originaleAnglais
étatPublié - 22 août 2017
EvénementThe 25th colloquium on High-Resolution Molecular Spectroscopy - University of Helsinki, Helsinki, Finlande
Durée: 20 août 201725 août 2017
http://www.helsinki.fi/kemia/HRMS2017/

Une conférence

Une conférenceThe 25th colloquium on High-Resolution Molecular Spectroscopy
Titre abrégéHRMS 2017
PaysFinlande
La villeHelsinki
période20/08/1725/08/17
Adresse Internet

Empreinte digitale

methane
nitrogen
autocorrelation
molecular dynamics
laser spectrometers
quantum numbers
dipole moments
simulation
diodes
absorption spectra
room temperature
profiles
lasers

Citer ceci

Le Cong, T., Domenech, J-L., Lepere, M., & Tran, H. (2017). Using CMDS to study spectral shapes of methane broadened by nitrogen and comparison with experiment. Poster présenté � The 25th colloquium on High-Resolution Molecular Spectroscopy, Helsinki, Finlande.
Le Cong, Tuong ; Domenech, Jose-Luis ; Lepere, Muriel ; Tran, Ha. / Using CMDS to study spectral shapes of methane broadened by nitrogen and comparison with experiment. Poster présenté � The 25th colloquium on High-Resolution Molecular Spectroscopy, Helsinki, Finlande.
@conference{0a37915e3dbc49b7ad5f960f2bd11fb8,
title = "Using CMDS to study spectral shapes of methane broadened by nitrogen and comparison with experiment",
abstract = "Absorption spectra of methane transitions broadened by nitrogen have been calculated for the first time using a requantized classical molecular dynamic simulation [1]. For that, the time evolution of the auto-correlation function of the dipole moment vector, assumed along a C-H axis, was computed using accurate site-site intermolecular potentials for a CH4-N2 system [2-4]. A requantization procedure [5] was applied to the classical rotation and spectra were then derived as the Fourier-Laplace transform of the auto-correlation function. These computed spectra were compared with experimental ones recorded with a tunable diode laser spectrometer [6] and a difference-frequency laser one [7]. Specifically, nine isolated methane lines broadened by nitrogen, belonging to various vibrational bands and having rotational quantum numbers J from 0 to 9, were measured at room temperature and at several pressures from 20 to 945 mbar. Comparisons between measured and calculated spectra were made through their fits using the Voigt profile. The results show that ab initio calculated spectra reproduce with very high fidelity non-Voigt effects on the measurements and that classical molecular dynamic simulations can be used to predict spectral shapes of isolated lines of methane perturbed by nitrogen [8]",
author = "{Le Cong}, Tuong and Jose-Luis Domenech and Muriel Lepere and Ha Tran",
year = "2017",
month = "8",
day = "22",
language = "English",
note = "The 25th colloquium on High-Resolution Molecular Spectroscopy, HRMS 2017 ; Conference date: 20-08-2017 Through 25-08-2017",
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Le Cong, T, Domenech, J-L, Lepere, M & Tran, H 2017, 'Using CMDS to study spectral shapes of methane broadened by nitrogen and comparison with experiment' The 25th colloquium on High-Resolution Molecular Spectroscopy, Helsinki, Finlande, 20/08/17 - 25/08/17, .

Using CMDS to study spectral shapes of methane broadened by nitrogen and comparison with experiment. / Le Cong, Tuong; Domenech, Jose-Luis; Lepere, Muriel; Tran, Ha.

2017. Poster présenté � The 25th colloquium on High-Resolution Molecular Spectroscopy, Helsinki, Finlande.

Résultats de recherche: Contribution à un événement scientifique (non publié)Poster

TY - CONF

T1 - Using CMDS to study spectral shapes of methane broadened by nitrogen and comparison with experiment

AU - Le Cong, Tuong

AU - Domenech, Jose-Luis

AU - Lepere, Muriel

AU - Tran, Ha

PY - 2017/8/22

Y1 - 2017/8/22

N2 - Absorption spectra of methane transitions broadened by nitrogen have been calculated for the first time using a requantized classical molecular dynamic simulation [1]. For that, the time evolution of the auto-correlation function of the dipole moment vector, assumed along a C-H axis, was computed using accurate site-site intermolecular potentials for a CH4-N2 system [2-4]. A requantization procedure [5] was applied to the classical rotation and spectra were then derived as the Fourier-Laplace transform of the auto-correlation function. These computed spectra were compared with experimental ones recorded with a tunable diode laser spectrometer [6] and a difference-frequency laser one [7]. Specifically, nine isolated methane lines broadened by nitrogen, belonging to various vibrational bands and having rotational quantum numbers J from 0 to 9, were measured at room temperature and at several pressures from 20 to 945 mbar. Comparisons between measured and calculated spectra were made through their fits using the Voigt profile. The results show that ab initio calculated spectra reproduce with very high fidelity non-Voigt effects on the measurements and that classical molecular dynamic simulations can be used to predict spectral shapes of isolated lines of methane perturbed by nitrogen [8]

AB - Absorption spectra of methane transitions broadened by nitrogen have been calculated for the first time using a requantized classical molecular dynamic simulation [1]. For that, the time evolution of the auto-correlation function of the dipole moment vector, assumed along a C-H axis, was computed using accurate site-site intermolecular potentials for a CH4-N2 system [2-4]. A requantization procedure [5] was applied to the classical rotation and spectra were then derived as the Fourier-Laplace transform of the auto-correlation function. These computed spectra were compared with experimental ones recorded with a tunable diode laser spectrometer [6] and a difference-frequency laser one [7]. Specifically, nine isolated methane lines broadened by nitrogen, belonging to various vibrational bands and having rotational quantum numbers J from 0 to 9, were measured at room temperature and at several pressures from 20 to 945 mbar. Comparisons between measured and calculated spectra were made through their fits using the Voigt profile. The results show that ab initio calculated spectra reproduce with very high fidelity non-Voigt effects on the measurements and that classical molecular dynamic simulations can be used to predict spectral shapes of isolated lines of methane perturbed by nitrogen [8]

M3 - Poster

ER -

Le Cong T, Domenech J-L, Lepere M, Tran H. Using CMDS to study spectral shapes of methane broadened by nitrogen and comparison with experiment. 2017. Poster présenté � The 25th colloquium on High-Resolution Molecular Spectroscopy, Helsinki, Finlande.