Search results for "SPECTRA"
showing 10 items of 3542 documents
'School adopts an experiment': the photoluminescence in extra-virgin olive oil and in tonic water
2011
We report a laboratory activity, carried out along with high- and secondary-school students, that can be done to increase the interest of the young in scientific studies. Groups of selected students ‘adopted’ experiments at physics research laboratories, under the guidance of university researchers. Subsequently, the students demonstrated the experiments to the public at large during the annual science festival organized in Palermo by the association PalermoScienza, in collaboration with the University of Palermo. Experiments on the magnetic levitation of superconductors and on the photoluminescence of several substances were proposed. We discuss the experiment on photoluminescence as a cas…
Composite quantum collision models
2017
A collision model (CM) is a framework to describe open quantum dynamics. In its {\it memoryless} version, it models the reservoir $\mathcal R$ as consisting of a large collection of elementary ancillas: the dynamics of the open system $\mathcal{S}$ results from successive "collisions" of $\mathcal{S}$ with the ancillas of $\mathcal R$. Here, we present a general formulation of memoryless {\it composite} CMs, where $\mathcal S$ is partitioned into the very open system under study $S$ coupled to one or more auxiliary systems $\{S_i\}$. Their composite dynamics occurs through internal $S$-$\{S_i\}$ collisions interspersed with external ones involving $\{S_i\}$ and the reservoir $\mathcal R$. W…
Frequency Range Selection Method for Vibrational Spectra
2018
Theoretical calculations of vibrational properties are widely used to explain and predict experimental spectra. However, with standard quantum chemical methods all molecular motions are considered, which is rather time-consuming for large molecules. Because typically only a specific spectral region is of experimental interest, we propose here an efficient method that allows calculation of only a selected frequency interval. After a computationally cheap low-level estimate of the molecular motions, the computational time is proportional to the number of normal modes needed to describe this frequency range. Results for a medium-sized molecule show a reduction in computational time of up to 1 …
First analysis of the ν3+ν5 combination band of SF6 observed at Doppler-limited resolution and effective model for the ν3+ν5-ν5 hot band
2018
Abstract Sulfur hexafluoride is a greenhouse gas with a long lifetime in the atmosphere and an important tracer for air mass circulation atmospheric models. The IR spectrum of this heavy species, however, features many hot bands at room temperature (at which only 30% of the molecules lie in the ground vibrational state), especially those originating from the lowest, v 6 and v 5 = 1 vibrational states. Using a cryogenic long path cell with variable optical path length and temperatures regulated between 168 and 163 K, coupled to Synchrotron Radiation and a high resolution interferometer, Doppler-limited spectra of the very weak ν 3 + ν 5 band near 1450 cm−1 have been recorded. Low temperature…
Observation and analysis of the SF6 ν2+ν4−ν5 band: Improved parameters for the v5= 1 state
2016
Abstract In this paper, we present the high resolution analysis of the weak ν 2 + ν 4 - ν 5 band of SF6 around 735 cm−1. The spectra were recorded on the AILES Beamline at the SOLEIL Synchrotron facility using a cryogenic multipass cell coupled to a Bruker 125HR spectrometer with a maximum resolution of 0.00102 cm−1. For this band, we worked with 4 mbar of SF6 at a temperature of 223 ± 2 K. The optical path length was fixed to 141 m and the spectrum recorded with 0.001 cm−1 of resolution. A new, cold spectrum of the ν 2 + ν 4 band was also collected at 153 K, 15-m path length, and 0.0015 cm−1 resolution. The analysis was performed by using the Dijon group XTDS and SPVIEW software, based on…
Energy and radiative properties of the (3)Π1 and (5)Σ+1 states of RbCs: Experiment and theory
2017
We combined high-resolution Fourier-transform spectroscopy and large-scale electronic structure calculation to study energy and radiative properties of the high-lying $(3)^{1}\mathrm{\ensuremath{\Pi}}$ and $(5)^{1}\mathrm{\ensuremath{\Sigma}}^{+}$ states of the RbCs molecule. The laser-induced $(5)^{1}\mathrm{\ensuremath{\Sigma}}^{+},(4)^{1}\mathrm{\ensuremath{\Sigma}}^{+},(3)^{1}\mathrm{\ensuremath{\Pi}}\ensuremath{\rightarrow}A(2)^{1}\mathrm{\ensuremath{\Sigma}}^{+}\ensuremath{\sim} b(1)^{3}\mathrm{\ensuremath{\Pi}}$ fluorescence (LIF) spectra were recorded by the Bruker IFS-125(HR) spectrometer in the frequency range $\ensuremath{\nu}\ensuremath{\in}[5500,10\phantom{\rule{0.16em}{0ex}}00…
Jet-cooled FTIR spectroscopy and analysis of the C–O stretch fundamental of Ni(CO)4
2008
Rovibrational spectra of the C–O stretch band (ν5) of Ni(CO)4 have been recorded at 0.006 cm− 1 resolution by coupling a low pressure continuous supersonic jet with a high resolution interferometer. The spectrum has been analysed thanks to the STDS software (see http://icb.u-bourgogne.fr/OMR/SMA/SHTDS/) that implements the tensorial formalism developed in the Dijon group for tetrahedral molecules. We obtain a very satisfying simulation thanks to an effective Hamiltonian expanded up to order 3. The asymmetry of the high-J lines is due to a small tetrahedral splitting and is well reproduced. The root mean square deviation is 0.96 × 10− 3 cm− 1. The Coriolis constant is somewhat larger than fo…
Gas-Phase Spectroscopic Detection and Structural Elucidation of Carbon-Rich Group 14 Binary Clusters: Linear GeC3Ge
2016
Guided by high-level quantum-chemical calculations at the CCSD(T) level of theory, the first polyatomic germanium-carbon cluster, linear Ge2C3, has been observed at high spectral resolution in the gas phase through its remarkably complex fundamental antisymmetric C-C stretching mode ν3 located at 1932 cm(-1). The observation of a total of six isotopic species permits the derivation of a highly accurate value for the equilibrium Ge-C bond length. The present study suggests that many more Ge-C species might be detectable in the future using a combination of laser-ablation techniques for production and high-resolution infrared and/or microwave techniques for spectroscopic detection.
Rationalisation of the Optical Signatures of nor-Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores By First Principle Tools
2018
Using a computational approach combining the Time-Dependent Density Functional Theory (TD-DFT) and the second-order Coupled Cluster (CC2) approaches, we investigate the spectral properties of a large panel of nor-dihydroxanthene (DHX)-hemicyanine fused dyes. First we compare the theoretical and experimental 0-0 energies for a set of 14 known synthetic compounds and show that a remarkable agreement between theory and experiment is obtained when a suitable environmental model is selected. In addition, we obtain vibrationally-resolved spectra for several compounds and theory also accurately reproduces the experimental band shapes. We show that the electronic transitions in nor-DHX-based fluoro…
Analysis of the rovibrational spectrum of 13CH4 in the Octad range
2013
Abstract We have measured the infrared spectrum of methane 13 CH 4 from 1100 cm −1 (33 THz), below the fundamental range, to about 12 000 cm −1 (360 THz) in the high overtone region at temperatures ranging from 80 K to 300 K by high resolution Fourier transform infrared (FTIR) spectroscopy. With instrumental bandwidths between 0.0027 cm −1 (80 MHz) and 0.01 cm −1 (300 MHz) this provides close to Doppler-limited spectra, using the Zurich prototype spectrometer (ZP2001, Bruker 125HR) combined with a multipath collisional cooling cell. Using perturbation theory and an accurate empirically adjusted potential we have computed ro-vibrational energy levels of 13 CH 4 and 12 CH 4 in the same energy…