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Karman T, van der Avoird A, Groenenboom GC. Collision-induced absorption with exchange effects and anisotropic interactions: theory and application to H2 - H2. J Chem Phys. 2015;142(8):084305doi: 10.1063/1.4907916.
Karman, T., van der Avoird, A., & Groenenboom, G. C. (2015). Collision-induced absorption with exchange effects and anisotropic interactions: theory and application to H2 - H2. The Journal of chemical physics, 142(8), 084305. https://doi.org/10.1063/1.4907916
Karman, Tijs, et al. "Collision-induced absorption with exchange effects and anisotropic interactions: theory and application to H2 - H2." The Journal of chemical physics vol. 142,8 (2015): 084305. doi: https://doi.org/10.1063/1.4907916
Karman T, van der Avoird A, Groenenboom GC. Collision-induced absorption with exchange effects and anisotropic interactions: theory and application to H2 - H2. J Chem Phys. 2015 Feb 28;142(8):084305. doi: 10.1063/1.4907916. PMID: 25725729.
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J Chem Phys. 2015 Feb 28;142(8):084305. doi: 10.1063/1.4907916.

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

The Journal of chemical physics

Tijs Karman, Ad van der Avoird, Gerrit C Groenenboom

Affiliations

  1. Theoretical Chemistry, Institute for Molecules and Materials, Radboud University Nijmegen, Nijmegen, The Netherlands.

PMID: 25725729 DOI: 10.1063/1.4907916

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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