Search results for "Spectroscopie moléculaire"
showing 9 items of 9 documents
High-resolution infrared spectroscopy of the CH2 = CD2 molecule
2018
In this thesis we have considered spectra of the CH2=CD2 molecule. In the experimental part we recorded high-resolution (~ 0.0025 cm-1) infrared spectra and made full assignment of the recorded transitions. We were able to assign for the first time a lot of transitions to the weak combinations υ4+υ10, υ4+υ7 and 2υ10 overtone; forbidden due to the symmetry υ4, υ7+υ10, υ8+υ10; «hot» υ7+υ10–υ10 and υ8+υ10–υ10 bands. More than 7000 previously unknown transitions were assigned to the fundamental bands υ2, υ3, υ6, υ7, υ8, υ10, υ12 and 2υ7 overtone. On the base of operator perturbation theory and the symmetry properties of the studied molecule, we constructed an effective Hamiltonian and then fitt…
Rovibrational spectroscopy of ethylene : Stark effect : Application to ethylene in zeolites
2010
The objective of this report is to present a study as complete as possible of the Stark effect in the asymmetric top molecules of X2Y4 type possessing the D2h symmetry group and to apply it to the problem of the spectroscopy of the ethylene molecule trapped in a zeolite. For the first time, a tensorial formalism adapted to the study of the Stark effect for the O(3) D2h group chain was developed. In parallel, a computer package was worked out as a new generation of software called D2hTDS-ST using a simpler basis, allowing an economy in the calculation time. On the basis of the theoretical and computing tools as well as from the experimental spectra, recorded in the laboratory, we made a firs…
"Expanded" local mode approach and isotopic effect in polyatomic molecules
2014
In this thesis, on the base of the "expanded", local mode approach and general isotopic substitution theory we obtain sets of simple analytical relations between spectroscopic parameters (harmonic frequencies, anharmonic coefficients, ro-vibrational parameters, different kinds of Fermi and Coriolis-type interaction parameters) of the CH2D2, CH3D and CHD3 molecules. All of them are expressed as simple functions of spectroscopic parameters of the mother CH4 molecule. Test calculations with the isotopic relations show that even without including prior informations about the isotopic species, numerical results of calculations are in a good agreement both with experimental data and results of ab…
STUDY OF THE INTERNAL DYNAMICS OF NON PLANAR PYRAMIDAL MOLECULES IN VIBRATIONALY VERY EXCITED STATES.
2007
From the U (p+1) formalism, we built a Hamiltonian adapted to the stretching modes of nonplanar XY3 molecules having the C3v group of geometrical invariance. This Hamiltonian is then coupled with two possible Hamiltonians describing the bending modes of these molecular system: a) based on the U (p+1) approach, a bending Hamiltonian is developed and the interaction between the bending and the stretching modes is taking into account through adapted 2:1 resonance coupling operator defined as a Us(4) x Ub(4) enveloping algebra operator ; b) based on the standard normal modes formalism, a bending modes Hamiltonian is expanded and the 2:1 interaction is taken into account as a tensorial product o…
ROVIBRATIONAL AND STARK SPECTROSCOPY OF THE X2Y4MOLECULES. APPLICATION TO ETHYLENE
2005
This thesis is devoted to the spectroscopy of ethylene in the aim of studying the molecule trapped in zeolites. The first part deals with the tensorial model adapted to the symmetry of the isolated molecule: formalism, Hamiltonian and transition moments. To take the strong electric fields existing into zeolites into account, an extension of the model to the Stark effect is proposed in the second part. The third part describes the programs of the D2hTDS software which have been built for the calculation and analysis of X2Y4-type molecule spectra. The fourth part presents applications to the calculation and analysis of zero-field and Stark ethylene spectra. In particular, the model has been t…
Habilitation Thesis
2004
This habilitation thesis presents a synthesis of my research activities during the last eight years. I have distinguished, one the one hand, researches concerning rovibrational spectroscopy in a singlet electronic state (Part III) and, on the other hand, those concerning rovibronic spectroscopy in a degenerate electronic state (Part IV).
Algebraic study of pyramidal molecules in the very excited vibrational states.
2005
In the frame of the algebraic formalism U(p+1), we developed the method to build a vibrational Hamiltonian corresponding to a set of three identical oscillators. In order to test the model, we apply it to the molecules of stibine and arsine. We introduce a supplementary intermediate group K(3) inspired by the similar formalism used in nuclear physics. This group K(3) gives additional labels for classification of the energy levels. The eigenvalues of these invariant operators distinguish the local states of the molecule. Then we study the coupling of the vibrational modes of stretching and bending for the non plane XY3 molecules. We present the construction of an algebraic operator of coupli…
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).
Applications of Quantum Chemistry in Spectroscopy: Molecules, Complexes of Van der Waals, trapped Molecules
2009
I described in this memory my activities as a researcher at Tomsk well before 2003, in succession to the State University of Tomsk in the Faculty of Physics, Institute of Physics of Siberia, and the Institute of 'Atmospheric Optics, in France since then, mostly at the University of Bourgogne (ICB), but also at the University of Lille I (PhLAM) and the University of Marne-la-Vallée (LCT). Part of my work has been dedicated to the evaluation by calculating ab initio of rovibrational constants for quasi-spherical molecules. The centrifugal distortion constants and the dipole moment of the molecule SO2F2 were calculated to validate the tensor theory and interpreter the spectrum. I twas shown th…