Quantum mechanical calculation of the collision-induced absorption spectra of N2-N2 with anisotropic interactions

The Journal of Chemical Physics
Tijs KarmanAd van der Avoird

Abstract

We present quantum mechanical calculations of the collision-induced absorption spectra of nitrogen molecules, using ab initio dipole moment and potential energy surfaces. Collision-induced spectra are first calculated using the isotropic interaction approximation. Then, we improve upon these results by considering the full anisotropic interaction potential. We also develop the computationally less expensive coupled-states approximation for calculating collision-induced spectra and validate this approximation by comparing the results to numerically exact close-coupling calculations for low energies. Angular localization of the scattering wave functions due to anisotropic interactions affects the line strength at low energies by two orders of magnitude. The effect of anisotropy decreases at higher energy, which validates the isotropic interaction approximation as a high-temperature approximation for calculating collision-induced spectra. Agreement with experimental data is reasonable in the isotropic interaction approximation, and improves when the full anisotropic potential is considered. Calculated absorption coefficients are tabulated for application in atmospheric modeling.

References

Mar 1, 1989·Physical Review A: General Physics·W MeyerG Birnbaum
Feb 23, 2008·Physical Chemistry Chemical Physics : PCCP·E I DashevskayaJ Troe
Feb 12, 2014·The Journal of Chemical Physics·Béatrice Bussery-Honvault, Jean-Michel Hartmann
Mar 3, 2015·The Journal of Chemical Physics·Tijs KarmanGerrit C Groenenboom

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Citations

Mar 3, 2015·The Journal of Chemical Physics·Tijs KarmanGerrit C Groenenboom
Apr 11, 2018·Nature Chemistry·Tijs KarmanGerrit C Groenenboom
Jul 29, 2016·Physical Chemistry Chemical Physics : PCCP·Robert ZaleśnyJosep M Luis
Jul 24, 2018·Physical Chemistry Chemical Physics : PCCP·Robert ZaleśnyJosep M Luis
Jun 4, 2019·The Journal of Chemical Physics·Hua-Kuang LeeKatharine L C Hunt
Oct 17, 2019·The Journal of Chemical Physics·Wissam FakhardjiMagnus Gustafsson
Sep 3, 2017·The Journal of Chemical Physics·Tijs KarmanGerrit C Groenenboom
Mar 30, 2021·Journal of Geophysical Research. Planets·Tim LichtenbergRaymond T Pierrehumbert

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