Search results for "Spectral line"
showing 10 items of 1453 documents
Pd2Au36(SR)(24) cluster: structure studies
2015
The location of the Pd atoms in Pd2Au36(SC2H4Ph)(24), is studied both experimentally and theoretically. X-ray photoelectron spectroscopy (XPS) indicates oxidized Pd atoms. Palladium K-edge extended X-ray absorption fine-structure (EXAFS) data clearly show Pd-S bonds, which is supported by far infrared spectroscopy and by comparing theoretical EXAFS spectra in R space and circular dichroism spectra of the staple, surface and core doped structures with experimental spectra.
Spectral properties of X-ray bright variable sources in the Taurus Molecular Cloud
2006
We analyze 19 bright variable X-ray sources detected in the XMM-Newton Extended Survey of the Taurus Molecular Cloud (XEST), in order to characterize the variations with time of their coronal properties and to derive informations on the X-ray emitting structures. We performed time-resolved spectroscopy of the EPIC PN and MOS spectra of the XEST sources, using a model with one or two thermal components, and we used the time evolution of the temperatures and emission measures during the decay phase of flares to derive the size of the flaring loops. The light curves of the selected sources show different types of variability: flares, long-lasting decay or rise through the whole observation, sl…
Spectral analysis of the dipping LMXB system XB 1916-053
2019
Context: XB 1916-053 is a low mass X-ray binary system (LMXB) hosting a neutron star (NS) and showing periodic dips. The spectrum of the persistent emission was modeled with a blackbody component having a temperature between 1.31 and 1.67 keV and with a Comptonization component with an electron temperature of 9.4 keV and a photon index $\Gamma$ between 2.5 and 2.9. The presence of absorption features associated with highly ionized elements suggested the presence of partially ionized plasma in the system. Aims: In this work we performed a study of the spectrum of XB 1916-053, which aims to shed light on the nature of the seed photons that contribute to the Comptonization component. Methods: …
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 (…
Rotational collisional line broadening at high temperatures in the N2 fundamental Q-branch studied with stimulated Raman spectroscopy
1986
Self broadened N 2 Q-branch spectra are measured by high resolution stimulated Raman spectroscopy in the pressure region 0.25-1.9 atm. and in the temperature range 295-1310 K. Non additivity of the Q(J) components due to line overlap arising in the highest pressure range explored is carefully taken into account. Excellent fit of the whole spectra is thus obtained for each pressure with linearly density-dependent line widths. Semi-classical calculations of the line-broadening coefficients lead to consistent values with all the measured ones. These calculations are extended to higher J values and to higher temperatures (up to 2500 K). At last, a simple phenomenological model based on a polyno…
Collisional Relaxation Processes Studied by Coherent Raman Spectroscopy for Major Species Present in Combustions
1992
The effects of collisional relaxation processes on the Q-branch profile of major species present in combustions have been studied by high resolution stimulated Raman spectroscopy. Particular interest has focused on the following collisional systems: N2-N2, O2-O2, CO2-CO2, O2-N2, N2-CO2 and N2-H2O. For each colliding pair, starting from accurate determinations of line broadening coefficients over a wide temperature range, state-to-state rates for rotational energy transfers have been deduced by using various fitting laws. Among these rate laws, special attention has been paid to the temperature dependence of the energy corrected scaling (ECS) law combined with a hybrid exponential-power law …
Excitation Energy-Transfer in the LH2 Antenna of Photosynthetic Purple Bacteria via Excitonic B800 and B850 States
2000
A newly developed CIEM method that uses a combination of semi-empirical or ab-initio configuration interaction methods and exciton theory to predict electronic energies, eigenstates, absorption and CD spectra of aggregated chromophoric systems with environmental interactions included is extended and used for estimation of excitation energy transfer rates. Excitonic energy levels of the two ring systems the B800 and the B850 of the light harvesting antenna LH2 of Rhodopseudomonas acidophila and the corresponding absorption spectrum were calculated by assuming inter-ring interactions to be zero. Excitation energy transfer rates were calculated by using the Fermi Golden rule with the dipole - …
High Resolution Coherent Anti-Stokes Raman Spectroscopy (CARS) Of O 2 And CO 2
1988
With the help of high spectral quality (linewidth , 6 MHz) injection-locked flashlamp-pumped dye lasers, high resolution Coherent Anti-Stokes Raman Spectroscopy (CARS) has been applied to the study of the Q-branches of 0 2 and CO 2 . The Q-branch linewidths of 02 were obtained from the first nine transitions (J 2 = 1 to 17) recorded at pressures from 0.094 to 1 atm at room temperature. A least squares program was employed to fit calculated spectra to experimental spectra by adjusting different parameters. The collisional broadening coefficients we have obtained are consistent with available Raman data. We have also studied the Q-branch of the fundamental v1 band of CO 2 in the Fermi resonan…
Theoretical investigation of the electronic structure of fullerenes
1994
Summary form only given. Research in the growing family of fullerene compounds are in continuous expansion. Much theoretical and experimental effort has been devoted to the study of the electronic properties these carbon cages present. However, although significant work has been done, the purpose of this paper is to provide a detailed theoretical analysis of the electronic properties of several fullerenes. We have calculated the electronic structure of these carbon cages within the valence effective Hamiltonian (VEH) approach. The calculated one-electron energy levels are correlated with experimental UPS spectra. The good correlation between calculated and experimental values shows VEH appr…
TDDFT Analysis of Optical Properties of Thiol Monolayer-Protected Gold and Intermetallic Silver–Gold Au144(SR)60 and Au84Ag60(SR)60 Clusters
2014
The optical absorption spectra of atomistic model structures for experimentally isolated all-gold Au144(SR)60 and intermetallic Au84Ag60(SR)60 clusters are systematically analyzed from linear-response time-dependent density functional theory (LR-TDDFT) and time-dependent density functional perturbation theory (TD-DFPT) calculations. The computed spectra, utilizing the atomistic model for Au144(SR)60 published by us in 2009, reproduce closely the experimental observations for corresponding isolated compounds, reported previously by Kumara and Dass in 2011. A collective dipole oscillation within the metal cores of the all-gold and intermetallic clusters is formed as response to light in the v…