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RESEARCH PRODUCT
Pressure‐induced widths and shifts for the ν3 band of methane
Jean-paul ChampionTony GabardR. LynchRobert R. GamacheSteven Neshybasubject
010304 chemical physicsMathematical modelAbsorption spectroscopyIntermolecular forceIsotropyGeneral Physics and Astronomy7. Clean energy01 natural sciencesMethane010309 opticschemistry.chemical_compoundLennard-Jones potentialchemistryPolarizability0103 physical sciencesDispersion (optics)Physics::Atomic and Molecular ClustersPhysics::Chemical PhysicsPhysical and Theoretical ChemistryAtomic physicsdescription
International audience; Widths and shifts of methane lines perturbed by nitrogen are calculated using a complex-valued implementation of Robert-Bonamy (RB) theory. The static intermolecular potential is described as a sum of electrostatic forces and Lennard-Jones (6-12) atom-atom terms, using literature values for all physical parameters. Vibrational dependence of the isotropic potential is obtained from the polarizability of methane assuming a dispersion interaction. The repulsive part of the Lennard-Jones accounts for the greatest part of widths, while dispersion interactions are largely responsible for shifts. Although the average error between calculated and observed linewidths (up to J=8) is less than 6\%, their distribution suggests the influence of interactions not described in the present theory.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1994-12-01 | The Journal of Chemical Physics |