Pierre-Richard Dahoo - Infrared Spectroscopy of Symmetric and Spherical Top Molecules for Space Observation, Volume 2

Chapter 3provides a description of the substitution model applied to the study of NH 3in rare gas matrices. An atom–atom potential is used to calculate the interaction between the trapped molecule and its environment. A numerical method is applied to determine the perturbed motions of the molecule. The IR spectral profiles are determined and compared to the experimental spectra. The influence of lattice phonon modes on the shift and width of spectral lines is also discussed.

Chapters 4and 5provide a description of the extended substitution model, based on the effect of the local symmetry around the equilibrium position of the molecule in the cage for calculating IR spectra in natural nanocages, such as clathrates and fullerene. This model relies on the substitution model used for building theoretical models in IR spectroscopy in rare gas matrices. The model is applied to CH 4and NH 3molecules included in clathrate nanocages ( Chapter 4) and NH 3in a fullerene nanocage.

In Chapter 6, the theoretical models developed in Volumes 1 and 2 to deal with the adsorption of diatomic and triatomic molecules on a graphite substrate, are applied to the NH 3molecule in order to determine the IR absorption spectra at a very low temperature. This substrate is often used to model the surface of interstellar dust grains.

Pierre Richard DAHOO

Azzedine LAKHLIFI

June 2021

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