Collision-induced absorption with exchange effects and anisotropic interactions: theory and application to H2 - H2

The Journal of Chemical Physics
Tijs KarmanG C Groenenboom

Abstract

We discuss three quantum mechanical formalisms for calculating collision-induced absorption spectra. First, we revisit the established theory of collision-induced absorption, assuming distinguishable molecules which interact isotropically. Then, the theory is rederived incorporating exchange effects between indistinguishable molecules. It is shown that the spectrum can no longer be written as an incoherent sum of the contributions of the different spherical components of the dipole moment. Finally, we derive an efficient method to include the effects of anisotropic interactions in the computation of the absorption spectrum. This method calculates the dipole coupling on-the-fly, which allows for the uncoupled treatment of the initial and final states without the explicit reconstruction of the many-component wave functions. The three formalisms are applied to the collision-induced rotation-translation spectra of hydrogen molecules in the far-infrared. Good agreement with experimental data is obtained. Significant effects of anisotropic interactions are observed in the far wing.

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Citations

Jun 4, 2019·The Journal of Chemical Physics·Hua-Kuang LeeKatharine L C Hunt
Sep 3, 2017·The Journal of Chemical Physics·Tijs KarmanGerrit C Groenenboom
Oct 17, 2019·The Journal of Chemical Physics·Wissam FakhardjiMagnus Gustafsson
Jun 24, 2020·The Journal of Chemical Physics·Wissam FakhardjiMagnus Gustafsson
Jul 24, 2021·The Journal of Chemical Physics·Taha SelimGerrit C Groenenboom

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