Search results for "molecular system"
showing 4 items of 44 documents
Population analysis of pair densities. A study on cyclic systems
2000
Abstract Pair population analysis seems a reliable method for evaluating atomic valency states and bond orders from the MO wavefunction of molecular systems. A test on some cyclic organic systems was performed. The results confirm the capability of the method to provide a correct description of the molecules in terms of simple VB approach.
Differences in gene flow in a twofold secondary contact zone of pond turtles in southern Italy (Testudines: Emydidae:Emys orbicularis galloitalica,E.…
2015
Using virtually range-wide sampling for three pond turtle taxa (Emys orbicularis galloitalica, E. o. hellenica, E. trinacris), we analyse gene flow across their southern Italian contact zone. Based on population genetic analyses of 15 highly polymorphic microsatellite loci and a mitochondrial marker, we show that the general genetic pattern matches well with the current taxon delimitation. Yet, single individuals with conflicting genetic identity suggest translocation of turtles by humans. In addition, we identify in south-western France and the vicinity of Rome populations being heavily impacted by introduced turtles. Cline analyses reveal that the major genetic break between E. o. galloit…
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…
Polarization of high harmonic generated spectra in ion
2013
We study the polarization of the harmonics generated by a homonuclear diatomic molecule in the presence of an intense, linearly polarized laser field. The polarization parameters of the emitted radiation are investigated as function of the angle $\theta$ between the laser electric field and the molecular axis. The calculations are carried out by assuming a single active electron model with fixed nuclei; a two-dimensional model of the system is used. We find a different dependence of the parameters of the harmonics vs $\theta$ in the first or second half of the emitted spectrum. In particular, the differences are accentuated for $0^\circ < \theta < 50^\circ$, while for higher angles, until t…