Search results for "polyads"
showing 7 items of 7 documents
Global modeling of the lower three polyads of PH_{3} Preliminary results
2009
International audience; In order to model the high-resolution infrared spectrum of the phosphine molecule in the 3 mu m region, a global approach involving the lower three polyads of the molecule (Dyad, Pentad and Octad) as been applied using an effective hamiltonian in the form of irreducible tensors. This model allowed to describe all the 15 vibrational states involved and to consider explicitly all relevant ro-vibrational interactions that cannot be accounted for by conventional perturbation approaches. 2245 levels (up to J=14) observed through transitions arising from 34 cold and hot bands including all available existing data as well as new experimental data have been fitted simultaneo…
The vibrational levels of methane obtained from analyses of high-resolution spectra
2006
International audience; Methane and its tetrahedral isotopologues are spherical-top molecules whose high-resolution rovibrational spectra can only be analyzed in detail, thanks to sophisticated symmetry-adapted tensorial models. However, the effective Hamiltonian parameters of such models do not give direct access to the positions of the vibrational sublevels. In this paper, we present a calculation of the vibrational level positions for 12CH4, 13CH4, 12CD4 and 13CD4 performed using the effective Hamiltonian parameters obtained through recent analyses. We also include the results of a re-analysis of the octad system of 12CH4 performed with a higher order of the development which slightly im…
Collisional Broadening, Line Shifting, and Line Mixing in the Stimulated Raman 2-v2 Q-Branch of CH4
1991
0021-9606; Self-, argon-, and helium-broadening coefficients have been measured for 13 lines in the 2v2 Raman Q branch of CH4 using stimulated inverse Raman spectroscopy. The linewidths clearly show the symmetry-state dependence characteristic of pressure broadening, and inelastic processes in general, involving spherical-top molecules. Pressure-induced line shifts have also been measured for these features in pure methane. The pressure-shift coefficients do not display the symmetry-state dependence found for the linewidths. By applying the Rosenkranz perturbation treatment to a pair of collisionally mixed lines, we have been able to obtain an estimate of individual state-to-state contribut…
Extension of the MIRS computer package for the modeling of molecular spectra : from effective to full ab initio ro-vibrational hamiltonians in irredu…
2012
The MIRS software for the modeling of ro-vibrational spectra of polyatomic molecules was considerably extended and improved. The original version (Nikitin, et al. JQSRT, 2003, pp. 239--249) was especially designed for separate or simultaneous treatments of complex band systems of polyatomic molecules. It was set up in the frame of effective polyad models by using algorithms based on advanced group theory algebra to take full account of symmetry properties. It has been successfully used for predictions and data fitting (positions and intensities) of numerous spectra of symmetric and spherical top molecules within the vibration extrapolation scheme. The new version offers more advanced possib…
Preliminary-Analysis of the Pentad of 13CH4 from Raman and Infrared-Spectra
1991
0022-2852
Synthesis, Electrochemistry, and Photophysics of Aza-BODIPY Porphyrin Dyes
2016
International audience; The synthesis of dyad and triad aza-BODIPY-porphyrin systems in two steps starting from an aryl-substituted aza-BODIPY chromophore is described. The properties of the resulting aza-BODIPY-porphyrin conjugates have been extensively investigated by means of electrochemistry, spectroelectrochemistry, and absorption/emission spectroscopy. Fluorescence measurements have revealed a dramatic loss of luminescence intensity, mainly due to competitive energy transfer and photoinduced electron transfer involving charge separation followed by recombination.
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 (…