Search results for "TENSORIAL FORMALISM"
showing 6 items of 16 documents
Etude des effets collisionnels dans les molécules tétraédriques. Applications au méthane perturbé par l'argon
1996
This thesis is devoted to the study of relaxational and collisional line-broadening processes in the first vibrational polyads of tetrahedral molecules. In a first part, the particular internal dynamics of such molecules is discussed. The second chapter reviews the literature on phenomena induced by intermolecular interactions involving this type of molecules. More theoretical aspects are developed in the second part. The so-called tetrahedral tensorial formalism adapted to the construction of Hamiltonians and transition moments of tetrahedral molecules is described. Main features of the infrared line-shapes theories and of semi-classical line-broadening and line-shifting calculations are a…
The bending triad of the quasi-spherical top molecule SO2F2 in the 550 cm(-1) region
2006
International audience; The analysis of the v(3)/v(7)/v(9) bending triad of SO2F2 has been recently performed with the Watson's Hamiltonian up to octic terms employing 79 rovibrational parameters but including only the first order Coriolis interaction terms, fixed to ab initio values [H. Burger, J. Demaison, F. Hegelund, L. Margules, I. Merke, J. Mol. Struct. 612 (2002) 133-141]. Since SO2F2 is a quasi-spherical top, it can also be considered as derived from the SO42- sulfate ion. We have thus developed a new tensorial formalism in the O(3) > Td > C2v group chain [M. Rotger, V. Boudon, M. Loete, J. Mol. Spectrosc. 216 (2002) 297-307]. This approach allows a systematic development of rovibra…
From the spherical top to the asymmetric top
2004
This habilitation report presents a synthesis of my research work during the last 14 years. I have distinguished my experimental activities (part III), my theoretical work on the spectroscopy of quasi-spherical tops (part IV) and that concerning the spectroscopy of molecules trapped in solids (part V).
The SO2F2 quasi-spherical top: Correspondence between tensorial and Watson's formalisms
2006
Abstract The SO2F2 quasi-spherical top molecule with C2v symmetry is considered as a distorted spherical top deriving from the SO 4 2 − tetrahedral ion. We present here a detailed correspondence between the tensorial formalism using the Td⊃C2v reorientation and the usual Hamiltonian of Watson. We have also performed ab initio calculations in order to determine the centrifugal distorsion constants in the vibrational ground state.
Spectroscopie des hexafluorures à nombre impair d'électrons
1995
From a theoretical point of view, a tensorial formalism adapted to the study of molecules or octahedral ions with a half-integer angular momentum has been developed for the first time. We have used here the method of projective representations, more consistent than that of double groups. A complete set of coupling coefficients and formulas, as well as the corresponding computing programs have been elaborated. This has firstly allowed to write a simple model describing the vibronic structure of colored hexafluorides. Then, somme applications of this formalism to the study of rovibronic couplings of XY6 molecules in a fourfold degenerate electronic state have been considered, especially conce…
Spherical Top Theory and Molecular Spectra
2011
In this article, 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 (including pure rotation) 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 (…