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Chapitre D'ouvrage Année : 2011

Spherical Top Theory and Molecular Spectra

Résumé

In this chapter, we present an overview of the present state of the art of the theory of high-resolution spherical-top spectra in the framework of the effective Hamiltonian approach. We describe the specific features of this class of molecules to explain the basic concepts of the theoretical methods used for the analysis (line positions and intensities) and the simulation of absorption and Raman spectra of such species. The non conventional formalism that we use is essentially based on irreducible tensor methods and is especially adapted to computational treatments and global analyses of complex interacting band systems. We give examples concerning mainly methane (CH4) and sulfur hexafluoride (SF6). The efficiency of these methods is not restricted to spherical tops as they also apply to other molecular species or spectroscopic problems. We demonstrate this through recent developments including the modeling of the effects of collisions on line shapes, the modeling of rovibronic effects, as well as extensions to molecules with lower symmetry. The computer implementation of the methods is a full part of the modeling. We conclude the chapter with an overview of the free access programs and databases developed in the Dijon group for spherical top molecules and some other species.
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Dates et versions

hal-00448265 , version 1 (18-01-2010)

Identifiants

  • HAL Id : hal-00448265 , version 1

Citer

Vincent Boudon, Jean-Paul Champion, Tony Gabard, Michel Loete, Maud Rotger, et al.. Spherical Top Theory and Molecular Spectra. Martin Quack, Frederic Merkt. Handbook of High-Resolution Spectroscopy, Fundamentals and Theory, Volume 3: Special Techniques and Applications, John Wiley & Sons, Ltd, pp.1437-1460, 2011. ⟨hal-00448265⟩
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