The characteristics of the IR emission features in the spectra of Herbig Ae stars : evidence for chemical evolution

NARCIS (Netherlands)

Boersma, C.; Bouwman, J.; Lahuis, F.; van Kerckhoven, C.; Tielens, A. G. G. M.; Waters, L. B. F. M.; Henning, T.

Context. Infrared ( IR) spectra provide a prime tool to study the characteristics of polycyclic aromatic hydrocarbon ( PAH) molecules in regions of star formation. Herbig Ae/Be stars are a class of young pre-main sequence stellar objects of intermediate mass. They are known to have varying amounts

Modeling of aircraft exhaust emissions and infrared spectra for remote measurement of nitrogen oxides

Directory of Open Access Journals (Sweden)

K. Beier

1994-08-01

Full Text Available Infrared (IR molecular spectroscopy is proposed to perform remote measurements of NOx concentrations in the exhaust plume and wake of aircraft. The computer model NIRATAM is applied to simulate the physical and chemical properties of the exhaust plume and to generate low resolution IR spectra and synthetical thermal images of the aircraft in its natural surroundings. High-resolution IR spectra of the plume, including atmospheric absorption and emission, are simulated using the molecular line-by-line radiation model FASCODE2. Simulated IR spectra of a Boeing 747-400 at cruising altitude for different axial and radial positions in the jet region of the exhaust plume are presented. A number of spectral lines of NO can be identified that can be discriminated from lines of other exhaust gases and the natural atmospheric background in the region around 5.2 µm. These lines can be used to determine NO concentration profiles in the plume. The possibility of measuring nitrogen dioxide NO2 is also discussed briefly, although measurements turn out to be substantially less likely than those of NO. This feasibility study compiles fundamental data for the optical and radiometric design of an airborne Fourier transform spectrometer and the preparation of in-flight measurements for monitoring of aircraft pollutants.

Modeling of aircraft exhaust emissions and infrared spectra for remote measurement of nitrogen oxides

Directory of Open Access Journals (Sweden)

K. Beier

Full Text Available Infrared (IR molecular spectroscopy is proposed to perform remote measurements of NO_x concentrations in the exhaust plume and wake of aircraft. The computer model NIRATAM is applied to simulate the physical and chemical properties of the exhaust plume and to generate low resolution IR spectra and synthetical thermal images of the aircraft in its natural surroundings. High-resolution IR spectra of the plume, including atmospheric absorption and emission, are simulated using the molecular line-by-line radiation model FASCODE2. Simulated IR spectra of a Boeing 747-400 at cruising altitude for different axial and radial positions in the jet region of the exhaust plume are presented. A number of spectral lines of NO can be identified that can be discriminated from lines of other exhaust gases and the natural atmospheric background in the region around 5.2 µm. These lines can be used to determine NO concentration profiles in the plume. The possibility of measuring nitrogen dioxide NO₂ is also discussed briefly, although measurements turn out to be substantially less likely than those of NO. This feasibility study compiles fundamental data for the optical and radiometric design of an airborne Fourier transform spectrometer and the preparation of in-flight measurements for monitoring of aircraft pollutants.

Investigation of IR absorption spectra of oral cavity bacteria

Science.gov (United States)

Belikov, Andrei V.; Altshuler, Gregory B.; Moroz, Boris T.; Pavlovskaya, Irina V.

1996-12-01

The results of comparative investigation for IR and visual absorption spectra of oral cavity bacteria are represented by this paper. There are also shown the main differences in absorption spectra of such pure bacteria cultures as : E- coli, Candida, Staph, Epidermidis, and absorption spectra of bacteria colonies cultured in tooth root canals suspected to harbour several endodontical problems. The results of experimental research targeted to investigate an effect of such combined YAG:Nd and YAG:Cr; Tm; Ho laser parameters like: wavelength, energy density, average power and etc., to oral cavity bacteria deactivation are given finally.

Interpretation of the Near-IR Spectra of the Kuiper Belt Object

Science.gov (United States)

Eluszkiewicz, Janusz; Cady-Pereira, Karen; Brown, Michael E.; Stansberry, John A.

2007-01-01

Visible and near-IR observations of the Kuiper Belt Object (136472) 2005 FY(9) have indicated the presence of unusually long (1 cm or more) optical path lengths in a layer of methane ice. Using microphysical and radiative transfer modeling, we show that even at the frigid temperatures in the outer reaches of the solar system, a slab of low porosity methane ice can indeed form by pressureless sintering of micron-sized grains, and it can qualitatively reproduce the salient features of the measured spectra. A good semiquantitative match with the near-IR spectra can be obtained with a realistic slab model, provided the spectra are scaled to a visible albedo of 0.6, at the low end of the values currently estimated from Spitzer thermal measurements. Consistent with previous modeling studies, matching spectra scaled to higher albedos requires the incorporation of strong backscattering effects. The albedo may become better constrained through an iterative application of the slab model to the analysis of the thermal measurements from Spitzer and the visible/near-IR reflectance spectra. The slab interpretation offers two falsifiable predictions (1) Absence of an opposition surge, which is commonly attributed to the fluffiness of the optical surface. This prediction is best testable with a spacecraft, as Earth-based observations at true opposition will not be possible until early next century. (2) Unlikelihood of the simultaneous occurrence of very long spectroscopic path lengths in both methane and nitrogen ice on the surface of any Kuiper Belt Object, as the more volatile nitrogen would hinder densification in methane ice.

Emission from water vapor and absorption from other gases at 5-7.5 μm in Spitzer-IRS Spectra Of Protoplanetary Disks

Energy Technology Data Exchange (ETDEWEB)

Sargent, B. A. [Center for Imaging Science and Laboratory for Multiwavelength Astrophysics, Rochester Institute of Technology, 54 Lomb Memorial Drive, Rochester, NY 14623 (United States); Forrest, W.; Watson, Dan M.; Kim, K. H.; Richter, I.; Tayrien, C. [Department of Physics and Astronomy, University of Rochester, Rochester, NY 14627 (United States); D' Alessio, P.; Calvet, N. [Department of Astronomy, The University of Michigan, 500 Church Street, 830 Dennison Building, Ann Arbor, MI 48109 (United States); Furlan, E. [National Optical Astronomy Observatory, 950 North Cherry Avenue, Tucson, AZ 85719 (United States); Green, J. [Department of Astronomy, University of Texas, 1 University Station, Austin, TX 78712 (United States); Pontoppidan, K., E-mail: baspci@rit.edu [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States)

2014-09-10

We present spectra of 13 T Tauri stars in the Taurus-Auriga star-forming region showing emission in Spitzer Space Telescope Infrared Spectrograph 5-7.5 μm spectra from water vapor and absorption from other gases in these stars' protoplanetary disks. Seven stars' spectra show an emission feature at 6.6 μm due to the ν{sub 2} = 1-0 bending mode of water vapor, with the shape of the spectrum suggesting water vapor temperatures >500 K, though some of these spectra also show indications of an absorption band, likely from another molecule. This water vapor emission contrasts with the absorption from warm water vapor seen in the spectrum of the FU Orionis star V1057 Cyg. The other 6 of the 13 stars have spectra showing a strong absorption band, peaking in strength at 5.6-5.7 μm, which for some is consistent with gaseous formaldehyde (H{sub 2}CO) and for others is consistent with gaseous formic acid (HCOOH). There are indications that some of these six stars may also have weak water vapor emission. Modeling of these stars' spectra suggests these gases are present in the inner few AU of their host disks, consistent with recent studies of infrared spectra showing gas in protoplanetary disks.

BOOTES-IR: near IR follow-up GRB observations by a robotic system

International Nuclear Information System (INIS)

Castro-Tirado, A.J.; Postrigo, A. de Ugarte; Jelinek, M.

2005-01-01

BOOTES-IR is the extension of the BOOTES experiment, which operates in Southern Spain since 1998, to the near IR (NIR). The goal is to follow up the early stage of the gamma ray burst (GRB) afterglow emission in the NIR, alike BOOTES does already at optical wavelengths. The scientific case that drives the BOOTES-IR performance is the study of GRBs with the support of spacecraft like INTEGRAL, SWIFT and GLAST. Given that the afterglow emission in both, the NIR and the optical, in the instances immediately following a GRB, is extremely bright (reached V = 8.9 in one case), it should be possible to detect this prompt emission at NIR wavelengths too. The combined observations by BOOTES-IR and BOOTES-1 and BOOTES-2 will allow for real time identification of trustworthy candidates to have a high redshift (z > 5). It is expected that, few minutes after a GRB, the IR magnitudes be H ∼ 7-10, hence very high quality spectra can be obtained for objects as far as z = 10 by larger instruments

OD bands in the IR spectra of a deuterated soda-lime-silica glass

Energy Technology Data Exchange (ETDEWEB)

Peuker, C.; Brzezinka, K.W.; Gaber, M.; Kohl, A.; Geissler, H. [Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin (Germany)

2001-07-01

IR spectra of a deuterated glass of the composition (in mol%) 16 Na{sub 2}O . 10 CaO . 74 SiO{sub 2} complete earlier spectroscopic studies on water-poor soda-lime-silica glasses. The approved IR spectroscopic method of the deuterium exchange allows a reliable assignment of the hydroxyl bands also in the case of glasses. By spectra comparison the assignment of the IR bands at 3500 and 2800 cm{sup -1} to hydroxyl groups with different hydrogen bonding is verified. The IR band at about 4500 cm{sup -1} is interpreted as both a combination of the stretching vibrations {nu}O-H and {nu}Si-OH and a combination of the stretching vibration {nu}O-H and the deformation vibration {delta}SiOH. The bands at 1763 and 1602 cm{sup -1} are attributed to combination vibrations of the glass network. (orig.)

Mid-IR Properties of an Unbiased AGN Sample of the Local Universe. 1; Emission-Line Diagnostics

Science.gov (United States)

Weaver, K. A.; Melendez, M.; Muhotzky, R. F.; Kraemer, S.; Engle, K.; Malumuth. E.; Tueller, J.; Markwardt, C.; Berghea, C. T.; Dudik, R. P.;

IR spectral analysis for the diagnostics of crust earthquake precursors

Directory of Open Access Journals (Sweden)

R. M. Umarkhodgaev

2012-11-01

Full Text Available Some possible physical processes are analysed that cause, under the condition of additional ionisation in a pre-breakdown electric field, emissions in the infrared (IR interval. The atmospheric transparency region of the IR spectrum at wavelengths of 7–15 μm is taken into account. This transparency region corresponds to spectral lines of small atmospheric constituents like CH₄, CO₂, N₂O, NO₂, NO, and O₃. The possible intensities of the IR emissions observable in laboratories and in nature are estimated. The acceleration process of the electrons in the pre-breakdown electrical field before its adhesion to the molecules is analyzed. For daytime conditions, modifications of the adsorption spectra of the scattered solar emissions are studied; for nighttime, variations of emission spectra may be used for the analysis.

Investigations of interhydrogen bond dynamical coupling effects in the polarized IR spectra of acetanilide crystals.

Science.gov (United States)

Flakus, Henryk T; Michta, Anna

2010-02-04

This Article presents the investigation results of the polarized IR spectra of the hydrogen bond in acetanilide (ACN) crystals measured in the frequency range of the proton and deuteron stretching vibration bands, nu(N-H) and nu(N-D). The basic spectral properties of the crystals were interpreted quantitatively in terms of the "strong-coupling" theory. The model of the centrosymmetric dimer of hydrogen bonds postulated by us facilitated the explanation of the well-developed, two-branch structure of the nu(N-H) and nu(N-D) bands as well as the isotopic dilution effects in the spectra. On the basis of the linear dichroic and temperature effects in the polarized IR spectra of ACN crystals, the H/D isotopic "self-organization" effects were revealed. A nonrandom distribution of hydrogen isotope atoms (H or D) in the lattice was deduced from the spectra of isotopically diluted ACN crystals. It was also determined that identical hydrogen isotope atoms occupy both hydrogen bonds in the dimeric systems, where each hydrogen bond belongs to a different chain. A more complex fine structure pattern of nu(N-H) and nu(N-D) bands in ACN spectra in comparison with the spectra of other secondary amides (e.g., N-methylacetamide) can be explained in terms of the "relaxation" theory of the IR spectra of hydrogen-bonded systems.

New Solid-Phase IR Spectra of Solar-System Molecules: Methanol, Ethanol, and Methanethiol

Science.gov (United States)

Hudson, Reggie L.; Gerakines, Perry A.; Ferrante, Robert F.

2017-10-01

The presence and abundances of organic molecules in extraterrestrial environments, such as on TNOs, can be determined with infrared (IR) spectroscopy, but significant challenges exist. Reference IR spectra for organics under relevant conditions are vital for such work, yet for many compounds such data either are lacking or fragmentary. In this presentation we describe new laboratory results for methanol (CH3OH), the simplest alcohol, which has been reported to exist in planetary and interstellar ices. Our new results include near- and mid-IR spectra, band strengths, and optical constants at various ice temperatures. Moreover, the influence of H2O-ice is examined. In addition to CH3OH, we also have new results for the related cometary molecules CH3SH and CH3CH2OH. Although IR spectra of such molecules have been reported by many groups over the past 60 years, our work appears to be the first to cover densities, refractive indices, band strengths and optical constants of both the amorphous and crystalline phases. Our results are compared to earlier work, the influence of literature assumptions is explored, and possible revisions to the literature are described. Support from the following is acknowledged: (a) NASA-SSERVI's DREAM2 program, (b) the NASA Astrobiology Institute's Goddard Center for Astrobiology, and (c) a NASA-APRA award.

IR emission and UV extinction in two open clusters

International Nuclear Information System (INIS)

Hackwell, J.A.; Hecht, J.H.

1989-01-01

Recent models of interstellar extinction have shown the importance of understanding both the UV and IR properties of interstellar dust grains. IRAS data have shown variations in 60 and 100 micron emissions presumably due to the presence of IR cirrus, while recent observations in the UV by Fitzpatrick and Massa have identified components in the UV extinction curve which vary in different star regions. A Draine and Anderson model connects these results by proposing that different size variations in interstellar grains would cause distinct changes in both the IR emission and the UV extinction. In order to test this model it is necessary to make observations in well defined locations away from peculiar extinction regions. In the infrared this means looking away from the galactic plane so as to limit non-local sources of IR radiation. Two open clusters that are out of the galactic plane and which contain a number of late B and early A stars suitable for UV extinction studies, and whose IRAS data show variations in the 60/100 micron ratio were studied. Based on the Drain and Anderson model, variations were expected in their UV extinction curves that correlate with the IR cirrus emission

Vibration-rotation band intensities in the IR spectra of polyatomic molecules

International Nuclear Information System (INIS)

El'kin, M.D.; Kosterina, E.K.; Berezin

1995-01-01

Using the curvilinear vibrational coordinates for a nuclear subsystem, expressions for the effective dipole-moment operators are derived in order to analyze the vibrational-rotational transitions in the IR spectra of polyatomic rigid molecules. The explicit expressions obtained for the intensities of hot bands allow one to estimate the influence of the vibration-rotation interaction within the framework of the adopted molecular-vibration model. The suggested method is shown to be suitable for Raman spectra analysis. 12 refs

Resonant inelastic X-ray scattering spectra at the Ir L-edge in Na{sub 2}IrO{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Igarashi, Jun-ichi, E-mail: junichi.igarashi.kiryu@vc.ibaraki.ac.jp [Faculty of Science, Ibaraki University, Mito, Ibaraki 310-8512 (Japan); Nagao, Tatsuya, E-mail: nagao@gunma-u.ac.jp [Faculty of Engineering, Gunma University, Kiryu, Gunma 376-8515 (Japan)

2016-10-15

Highlights: • A theoretical framework of resonant inelastic X-ray scattering (RIXS) on the basis of the itinerant electron scheme has been developed. • The RIXS theory is applied to iridate Na{sub 2}IrO{sub 3}. • The origins of the multi-peak structure of the excitation spectra found in the RIXS experiment have been assigned to the magnetic and excitonic excitations. - Abstract: We analyze resonant X-ray scattering (RIXS) spectra in Na{sub 2}IrO{sub 3} on the basis of the itinerant electron picture. Employing a multi-orbital tight-binding model on a honeycomb lattice, we find that the zigzag magnetic order is the most stable with sizable energy gap in the one-electron band within the Hartree–Fock approximation. We derive the RIXS spectra, which are connected to the generalized density–density correlation function. We calculate the spectra as a function of excitation energy ω, within the random phase approximation. The spectra consist of the peaks with ω < 20 meV, and of the peaks with 0.4 < ω < 0.8 eV. The former peaks are composed of four bound states in the density–density correlation function, and may be identified as the magnetic excitations, while the latter peaks are composed of 16 bound states below the energy continuum of individual electron–hole pair excitations, and may be identified as the excitonic excitations. The calculated spectra agree qualitatively with the recent RIXS experiment.

VizieR Online Data Catalog: IRS spectra with features of crystalline silicates (Chen+, 2016)

Science.gov (United States)

Chen, R.; Luo, A.; Liu, J.; Jiang, B.

2018-04-01

Spectra taken by the IRS (Houck et al. 2004ApJS..154...18H) on the Spitzer space telescope (Werner et al. 2004ApJS..154....1W) are now publicly available. These spectra are produced using the bksub.tbl products from SL and LL modules of final SSC pipeline, version 18.18. From the IRS data archive, we found a collection of 16986 low-resolution spectra. The spectra are merged by four slits: SL2 (5.21-7.56 μm), SL1 (7.57-14.28 μm), LL2 (14.29-20.66 μm), and LL1 (20.67-38.00 μm). As crystalline silicates have no features in the SL2 band, we choose the spectra that include all the other three bands: SL1, LL2, and LL1 so that the object has a continuous spectrum from about 7.5-38 μm. In this way, five of the seven infrared complexes of crystalline silicates are covered, i.e., the 10, 18, 23, 28, and 33 μm complexes. (5 data files).

VNIR Reflectance and MIR Emissivity Spectra of Ordinary Chondrite Meteorites Under Simulated Asteroid Surface Conditions

Science.gov (United States)

Gemma, M.; Shirley, K.; Glotch, T. D.; Ebel, D. S. S.

2017-12-01

Recent missions have revealed much about the nature of many Near-Earth asteroids, including the NEAR-Shoemaker target 433 Eros and Hayabusa target 25142 Itokawa. Both asteroids appear to have mineralogy consistent with ordinary chondrite meteorites. Laboratory spectral analysis of well-constrained meteorite samples can be employed as a reference tool to characterize and constrain data from current and future asteroid studies. A sample set of ordinary chondrite meteorites was chosen from the collection at the American Museum of Natural History. Six meteorites, spanning groups H, L, and LL, were prepared at four different size fractions (25-63 μm, 63-90 μm, 90-125 μm, 125-250 μm) in an attempt to mimic regolith known to exist on asteroids such as 433 Eros and 25142 Itokawa. At the Center for Planetary Exploration at Stony Brook University, spectra of the ordinary chondrite material were measured under simulated asteroid surface conditions ( 10-6 mbar, 150 K chamber temperature, low intensity illumination). The samples were used in two experiments: one measuring visible and near-infrared (VNIR) reflectance spectra at a series of temperatures, and the other measuring mid-infrared (MIR) emissivity spectra. The emissivity measurements require accurate simulation of the thermal environment within asteroid regolith, achieved by inducing a thermal gradient within the sample that results in a surface brightness temperature around 323 K (similar to the surface of 25142 Itokawa). Mid-IR emissivity spectra were collected for each sample at a surface temperature of 323 K, and reflectance spectra were collected in increments of 10 K, over the range 283 K to 373 K. Preliminary VNIR spectra show spreads similar to those seen in Hinrichs and Lucey (2002). Preliminary MIR emissivity spectra suggest that under asteroid surface conditions, the position of the Christiansen feature shifts to shorter wavelengths and emissivity is lower in the Reststrahlen bands when compared to

IR spectral analysis for the diagnostics of crust earthquake precursors

Science.gov (United States)

Umarkhodgaev, R. M.; Liperovsky, V. A.; Mikhailin, V. V.; Meister, C.-V.; Naumov, D. Ju

2012-04-01

In regions of future earthquakes, a few days before the seismic shock, the emanation of radon and hydrogen is being observed, which causes clouds of increased ionisation in the atmosphere. In the present work the possible diagnostics of these clouds using infrared (IR) spectroscopy is considered, which may be important and useful for the general geophysical system of earthquake prediction and the observation of industrial emissions of radioactive materials into the atmosphere. Some possible physical processes are analysed, which cause, under the condition of additional ionisation in a pre-breakdown electrical field, emissions in the IR interval. In doing so, the transparency region of the IR spectrum at wavelengths of 7-15 μm is taken into account. This transparency region corresponds to spectral lines of small atmospheric constituents like CH4, CO2, N2O, NO2, NO, and O3. The possible intensities of the IR emissions observable in laboratories and in nature are estimated. The acceleration process of the electrons in the pre-breakdown electrical field before its adhesion to the molecules is analysed. The laboratory equipment for the investigation of the IR absorption spectrum is constructed for the cases of normal and decreased atmospheric pressures. The syntheses of ozone and nitrous oxides are performed in the barrier discharge. It is studied if the products of the syntheses may be used to model atmospheric processes where these components take part. Spectra of products of the syntheses in the wavelength region of 2-10 μm are observed and analysed. A device is created for the syntheses and accumulation of nitrous oxides. Experiments to observe the IR-spectra of ozone and nitrous oxides during the syntheses and during the further evolution of these molecules are performed. For the earthquake prediction, practically, the investigation of emission spectra is most important, but during the laboratory experiments, the radiation of the excited molecules is shifted by a

Optical emission line spectra of Seyfert galaxies and radio galaxies

International Nuclear Information System (INIS)

Osterbrock, D.E.

1978-01-01

Many radio galaxies have strong emission lines in their optical spectra, similar to the emission lines in the spectra of Seyfert galaxies. The range of ionization extends from [O I] and [N I] through [Ne V] and [Fe VII] to [Fe X]. The emission-line spectra of radio galaxies divide into two types, narrow-line radio galaxies whose spectra are indistinguishable from Seyfert 2 galaxies, and broad-line radio galaxies whose spectra are similar to Seyfert 1 galaxies. However on the average the broad-line radio galaxies have steeper Balmer decrements, stronger [O III] and weaker Fe II emission than the Seyfert 1 galaxies, though at least one Seyfert 1 galaxy not known to be a radio source has a spectrum very similar to typical broad-line radio galaxies. Intermediate-type Seyfert galaxies exist that show various mixtures of the Seyfert 1 and Seyfert 2 properties, and the narrow-line or Seyfert 2 property seems to be strongly correlated with radio emission. (Auth.)

Spectra calculations in central and wing regions of CO2 IR bands between 10 and 20 μm. III: atmospheric emission spectra

International Nuclear Information System (INIS)

Niro, F.; Clarmann, T. von; Jucks, K.; Hartmann, J.-M.

2005-01-01

A theoretical model for the prediction of CO 2 absorption in both central and wing regions of infrared absorption bands was presented in the companion paper I. It correctly accounts for line-mixing effects and was validated by comparisons with laboratory spectra in the 600-1000 cm -1 region. This quality was confirmed using atmospheric transmissions measured by solar occultation experiments in the second paper. The present work completes these studies by now considering atmospheric emission in the 10-20 μm range. Comparisons are made between computed atmospheric radiances and measurements obtained using four different Fourier transform experiments collecting spectra for nadir, up-looking, as well as limb (from balloon and satellite) geometries. Our results confirm that using a Voigt model can lead to very large errors that affect the spectrum more than 300 cm -1 away from the center of the CO 2 ν 2 band. They also demonstrate the capability of our model to represent accurately the radiances in the entire region for a variety of atmospheric paths. This success opens interesting perspectives for the sounding of pressure and temperature profiles, particularly at low altitudes. Another benefit of the quality of the model should be an increased accuracy in the retrieval of atmospheric state parameters from broad features in the measured spectra (clouds, aerosols, heavy trace gases)

FT-IR reflection spectra of single crystals: resolving phonons of different symmetry without using polarised radiation

Directory of Open Access Journals (Sweden)

METODIJA NAJDOSKI

2000-07-01

Full Text Available Fourier-transform infrared (FT-IR reflection spectra, asquired at nearnormal incidence, were recorded from single crystals belonging to six crystal systems: CsCr(SO42.12H2O (alum, cubic, K2CuCl2·2H2O (Mitscherlichite, tetragonal, CaCO3 (calcite, hexagonal, KHSO4 (mercallite, orthorhombic, CaSO4·2H2O (gypsum, monoclinic and CuSO4·5H2O (chalcantite, triclinic. The acquired IR reflection spectra were further transformed into absorption spectra, employing the Kramers-Kronig transformation. Except for the cubic alums, the spectra strongly depend on the crystal face from which they were recorded; this is a consequence of anisotropy. Phonons of a given symmetry (E-species, in tetragonal/hexagonal and B-species, in monoclinic crystals may be resolved without using a polariser. The spectrum may be simplified in the case of an orthorhombic crystal, as well. The longitudinal-optical (LO and transversal-optical (TO mode frequencies were calculated in the case of optically isotropic and the simplified spectra of optically uniaxial crystals.

Cancerous tissue mapping from random lasing emission spectra

International Nuclear Information System (INIS)

Polson, R C; Vardeny, Z V

2010-01-01

Random lasing emission spectra have been collected from both healthy and cancerous tissues. The two types of tissue with optical gain have different light scattering properties as obtained from an average power Fourier transform of their random lasing emission spectra. The difference in the power Fourier transform leads to a contrast between cancerous and benign tissues, which is utilized for tissue mapping of healthy and cancerous regions of patients

Chemical effects in x-ray emission spectra

International Nuclear Information System (INIS)

Fernandes, N.G.

1982-01-01

The chemical bond influence in X-ray emission spectra of hafnium, iodine, iron, sulphur, aluminium and magnesium is detected. The position of one X-ray emission line is determined by three methods: parabolic profile; Gaussian distribution and extra-heavy maximum. (author)

Comet Grains: Their IR Emission and Their Relation to ISM Grains

Science.gov (United States)

Wooden, Diane H.; DeVincenzi, Donald (Technical Monitor)

2002-01-01

Comets and the chodritic, porous interplanetary dust particles (CP IDPs) that they shed in their comae are reservoirs of primitive solar nebula materials. The high porosity and fragility of cometary grains and CP IDPs, and anomalously high deuterium contents of highly fragile, pyroxene-rich Cluster IDPs imply these aggregate particles contain significant abundances of grains from the interstellar medium (ISM). IR spectra of comets (3 - 40 micron) reveal the presence of a warm (nearIR) featureless emission modeled by amorphous carbon grains. Broad and narrow resonances near 10 and 20 microns are modeled by warm chondritic (50% Fe and 50% Mg) amorphous silicates and cooler Mg-rich crystalline silicate minerals, respectively. Cometary amorphous silicates resonances are well matched by IR spectra of CP IDPs dominated by GEMS (0.1 micron silicate spherules) that are thought to be the interstellar Fe-bearing amorphous silicates produced in AGB stars. Acid-etched ultramicrotomed CP IDP samples, however, show that both the carbon phase (amorphous and aliphatic) and the Mg-rich amorphous silicate phase in GEMS are not optically absorbing. Rather, it is Fe and FeS nanoparticles embedded in the GEMS that makes the CP IDPs dark. Therefore, CP IDPs suggest significant processing has occurred in the ISM. ISM processing probably includes in He' ion bombardment in supernovae shocks. Laboratory experiments show He+ ion bombardment amorphizes crystalline silicates, increases porosity, and reduces Fe into nanoparticles. Cometary crystalline silicate resonances are well matched by IR spectra of laboratory submicron Mg-rich olivine crystals and pyroxene crystals. Discovery of a Mg-pure olivine crystal in a Cluster IDP with isotopically anomalous oxygen indicates that a small fraction of crystalline silicates may have survived their journey from AGB stars through the ISM to the early solar nebula. The ISM does not have enough crystalline silicates (ISM Mg-rich crystals leads to the

Insight into regulation of emission color and photodeactivation process from heteroleptic to homoleptic Ir(III) complexes

Energy Technology Data Exchange (ETDEWEB)

Wang, Xin; Zheng, Danning; Feng, Songyan; Wang, Li, E-mail: chemwangl@henu.edu.cn; Li, Junfeng, E-mail: jfli@theochem.kth.se; Zhang, Jinglai, E-mail: zhangjinglai@henu.edu.cn

2017-03-15

The phosphorescent process of two heteroleptic ((DMDPI){sub 2}Ir(tftap) and (tftap){sub 2}Ir(DMDPI)) and one homoleptic (Ir(DMDPI){sub 3}) Ir(III) complexes (See ) is theoretically investigated by density functional theory (DFT) and quadratic response (QR) time-dependent density functional theory (TDDFT) calculations including spin-orbit coupling (SOC). Two or three triplet excited states are confirmed for three complexes, respectively. On the basis of the respective optimized triplet geometry, the emissive wavelength is determined by the ΔSCF-DFT method. Furthermore, the radiative rate constant (k{sub r}) is also calculated corresponding to each triplet state. Combination of k{sub r} and emissive energy, the emission rule is determined. It is found that complex (DMDPI){sub 2}Ir(tftap) follows the dual emission scenarios, while complexes (tftap){sub 2}Ir(DMDPI) and Ir(DMDPI){sub 3} obey the Kasha rule. The nonradiative rate constant (k{sub nr}) is qualitatively evaluated by the construction of triplet potential surface via metal centered ({sup 3}MC d-d) state. Finally, the sequence of quantum yield is compared by both k{sub r} and k{sub nr}. The quantum yield of homoleptic Ir(III) complex Ir(DMDPI){sub 3} is higher than that of heteroleptic Ir(III) complexes (DMDPI){sub 2}Ir(tftap) and (tftap){sub 2}Ir(DMDPI). However, the emissive wavelength of Ir(DMDPI){sub 3} is in the red color region rather than blue color.

An IR investigation of solid amorphous ethanol - Spectra, properties, and phase changes

Science.gov (United States)

Hudson, Reggie L.

2017-12-01

Mid- and far-infrared spectra of condensed ethanol (CH3CH2OH) at 10-160 K are presented, with a special focus on amorphous ethanol, the form of greatest astrochemical interest, and with special attention given to changes at 155-160 K. Infrared spectra of amorphous and crystalline forms are shown. The refractive index at 670 nm of amorphous ethanol at 16 K is reported, along with three IR band strengths and a density. A comparison is made to recent work on the isoelectronic compound ethanethiol (CH3CH2SH), and several astrochemical applications are suggested for future study.

Far IR spectra of Th(IV) halide complexes of some heterocyclic bases

International Nuclear Information System (INIS)

Srivastava, A.K.; Agarwal, R.K.; Srivastava, M.; Kapoor, V.; Srivastava, T.N.

1981-01-01

The synthesis and IR spectra of Th(IV) perchlorato, nitrato and thiocyanato complexes of some heterocyclic bases have been reported. Halogens are common ligands in coordination chemistry forming coordinate bonds with metals readily. Metal halogen (M-X) stretching bands show a strong absorption in the far-IR region. Very little information is available on Th-X stretching frequencies. In the present communication, adducts of Th(IV) halide with certain nitrogen heterocyclic bases such as pyridine, α-picoline, 2-amino pyridine, 2:4-lutidine, 2:6-lutidine, quinoline, 2,2'-bipyridine and 1,10-phenanthroline were synthesised and characterised. Experimental details are given. Results are presented and discussed. (author)

Adding a dimension to the infrared spectra of interfaces: 2D SFG spectroscopy via mid-IR pulse shaping

Science.gov (United States)

Zanni, Martin

2012-02-01

Sum-frequency generation spectroscopy provides an infrared spectrum of interfaces and thus has widespread use in the materials and chemical sciences. In this presentation, I will present our recent work in developing a 2D pulse sequence to generate 2D SFG spectra of interfaces, in analogy to 2D infrared spectra used to measure bulk species. To develop this spectroscopy, we have utilized many of the tricks-of-the-trade developed in the 2D IR and 2D Vis communities in the last decade, including mid-IR pulse shaping. With mid-IR pulse shaping, the 2D pulse sequence is manipulated by computer programming in the desired frequency resolution, rotating frame, and signal pathway. We believe that 2D SFG will become an important tool in the interfacial sciences in an analogous way that 2D IR is now being used in many disciplines.

SPITZER IRS SPECTRA OF LUMINOUS 8 μm SOURCES IN THE LARGE MAGELLANIC CLOUD: TESTING COLOR-BASED CLASSIFICATIONS

International Nuclear Information System (INIS)

Buchanan, Catherine L.; Kastner, Joel H.; Hrivnak, Bruce J.; Sahai, Raghvendra

2009-01-01

We present archival Spitzer Infrared Spectrograph (IRS) spectra of 19 luminous 8 μm selected sources in the Large Magellanic Cloud (LMC). The object classes derived from these spectra and from an additional 24 spectra in the literature are compared with classifications based on Two Micron All Sky Survey (2MASS)/MSX (J, H, K, and 8 μm) colors in order to test the 'JHK8' (Kastner et al.) classification scheme. The IRS spectra confirm the classifications of 22 of the 31 sources that can be classified under the JHK8 system. The spectroscopic classification of 12 objects that were unclassifiable in the JHK8 scheme allow us to characterize regions of the color-color diagrams that previously lacked spectroscopic verification, enabling refinements to the JHK8 classification system. The results of these new classifications are consistent with previous results concerning the identification of the most infrared-luminous objects in the LMC. In particular, while the IRS spectra reveal several new examples of asymptotic giant branch (AGB) stars with O-rich envelopes, such objects are still far outnumbered by carbon stars (C-rich AGB stars). We show that Spitzer IRAC/MIPS color-color diagrams provide improved discrimination between red supergiants and oxygen-rich and carbon-rich AGB stars relative to those based on 2MASS/MSX colors. These diagrams will enable the most luminous IR sources in Local Group galaxies to be classified with high confidence based on their Spitzer colors. Such characterizations of stellar populations will continue to be possible during Spitzer's warm mission through the use of IRAC [3.6]-[4.5] and 2MASS colors.

Classification spectra of Sanduleak and Stephenson emission-line stars

International Nuclear Information System (INIS)

Allen, D.A.

1978-01-01

Low dispersion slit spectra of 89 emission-line stars are described; these stars were originally located and classified by Sanduleak and Stephenson in an objective-prism survey. The new data broadly confirm the classification scheme adopted by Sanduleak and Stephenson. In particular most of the large number of symbiotic stars they classified have been confirmed and others found. Many of these contain strong, broad emission bands in their red spectra. Two new Wolf-Rayet stars, one new planetary nebula and two new bipolar reflection nebulae involving hidden emission-line stars have been found. (author)

Classification spectra of Sanduleak and Stephenson emission-line stars

Energy Technology Data Exchange (ETDEWEB)

Allen, D A [Anglo-Australian Observatory, Epping (Australia)

1978-09-01

Low dispersion slit spectra of 89 emission-line stars are described; these stars were originally located and classified by Sanduleak and Stephenson in an objective-prism survey. The new data broadly confirm the classification scheme adopted by Sanduleak and Stephenson. In particular most of the large number of symbiotic stars they classified have been confirmed and others found. Many of these contain strong, broad emission bands in their red spectra. Two new Wolf-Rayet stars, one new planetary nebula and two new bipolar reflection nebulae involving hidden emission-line stars have been found.

Effect of second-sphere cation nature on the character of IR spectra of molybdeum(4, 5) cyanide complexes

International Nuclear Information System (INIS)

Zubritskaya, D.I.; Semenishin, D.I.; Vretsena, N.B.; Chernyak, B.I.

1989-01-01

The effect of nature of second-sphere cations on IR spectra of molybdeum (4, 5) cyanide complexes is studied. It is found that the increase in the first ionization potential (radius decrease) brings about the increase in the frequency of valent variations ν (CN). This proves the possibility of formation of bridge bonds Mo-CN-M in the compounds (M-alkali, alkaline earth or rare earth metal, Cs, Y). The conclusion is made on a considerable effect of the nature of second-sphere cations and oxidation degree of complexing agent atoms on the nature of IR spectra of octacyanomolybdates (4, 5)

Mid-infrared, long wave infrared (4-12 μm) molecular emission signatures from pharmaceuticals using laser-induced breakdown spectroscopy (LIBS).

Science.gov (United States)

Yang, Clayton S-C; Brown, Ei E; Kumi-Barimah, Eric; Hommerich, Uwe H; Jin, Feng; Trivedi, Sudhir B; Samuels, Alan C; Snyder, A Peter

2014-01-01

In an effort to augment the atomic emission spectra of conventional laser-induced breakdown spectroscopy (LIBS) and to provide an increase in selectivity, mid-wave to long-wave infrared (IR), LIBS studies were performed on several organic pharmaceuticals. Laser-induced breakdown spectroscopy signature molecular emissions of target organic compounds are observed for the first time in the IR fingerprint spectral region between 4-12 μm. The IR emission spectra of select organic pharmaceuticals closely correlate with their respective standard Fourier transform infrared spectra. Intact and/or fragment sample molecular species evidently survive the LIBS event. The combination of atomic emission signatures derived from conventional ultraviolet-visible-near-infrared LIBS with fingerprints of intact molecular entities determined from IR LIBS promises to be a powerful tool for chemical detection.

Dust-deficient Palomar-Green Quasars and the Diversity of AGN Intrinsic IR Emission

Energy Technology Data Exchange (ETDEWEB)

Lyu, Jianwei; Rieke, G. H. [Steward Observatory, University of Arizona, 933 North Cherry Avenue, Tucson, AZ 85721 (United States); Shi, Yong, E-mail: jianwei@email.arizona.edu [School of Astronomy and Space Science, Nanjing University, Nanjing 210093 (China)

2017-02-01

To elucidate the intrinsic broadband infrared (IR) emission properties of active galactic nuclei (AGNs), we analyze the spectral energy distributions (SEDs) of 87 z ≲ 0.5 Palomar-Green (PG) quasars. While the Elvis AGN template with a moderate far-IR correction can reasonably match the SEDs of the AGN components in ∼60% of the sample (and is superior to alternatives such as that by Assef), it fails on two quasar populations: (1) hot-dust-deficient (HDD) quasars that show very weak emission thoroughly from the near-IR to the far-IR, and (2) warm-dust-deficient (WDD) quasars that have similar hot dust emission as normal quasars but are relatively faint in the mid- and far-IR. After building composite AGN templates for these dust-deficient quasars, we successfully fit the 0.3–500 μm SEDs of the PG sample with the appropriate AGN template, an infrared template of a star-forming galaxy, and a host galaxy stellar template. 20 HDD and 12 WDD quasars are identified from the SED decomposition, including seven ambiguous cases. Compared with normal quasars, the HDD quasars have AGNs with relatively low Eddington ratios and the fraction of WDD quasars increases with AGN luminosity. Moreover, both the HDD and WDD quasar populations show relatively stronger mid-IR silicate emission. Virtually identical SED properties are also found in some quasars from z = 0.5 to 6. We propose a conceptual model to demonstrate that the observed dust deficiency of quasars can result from a change of structures of the circumnuclear tori that can occur at any cosmic epoch.

Study of Ultraviolet Emission Spectra in ZnO Thin Films

Directory of Open Access Journals (Sweden)

Y. M. Lu

2013-01-01

Full Text Available Photoluminescence (PL of ZnO thin films prepared on c-Al2O3 substrates by pulsed laser deposition (PLD are investigated. For all samples, roomtemperature (RT spectra show a strong band-edge ultraviolet (UV emission with a pronounced low-energy band tail. The origin of this UV emission is analyzed by the temperature dependence of PL spectra. The result shows that the UV emission at RT contains different recombination processes. At low temperature donor-bound exciton (D0X emission plays a major role in PL spectra, while the free exciton transition (FX gradually dominates the spectrum with increasing temperatures. It notes that at low temperature an emission band (FA appears in low energy side of D0X and FX and can survive up to RT. Further confirmation shows that the origin of the band FA can be attributed to the transitions of conduction band electrons to acceptors (e, A0, in which the acceptor binding energy is estimated to be approximately 121 meV. It is concluded that at room temperature UV emission originates from the corporate contributions of the free exciton and free electrons-to-acceptor transitions.

Polycyclic Aromatic Hydrocarbon Emission in Spitzer /IRS Maps. II. A Direct Link between Band Profiles and the Radiation Field Strength

Energy Technology Data Exchange (ETDEWEB)

Stock, D. J.; Peeters, E., E-mail: dstock84@gmail.com [Department of Physics and Astronomy, University of Western Ontario, London, ON, N6A 3K7 (Canada)

2017-03-10

We decompose the observed 7.7 μ m polycyclic aromatic hydrocarbon (PAH) emission complexes in a large sample of over 7000 mid-infrared spectra of the interstellar medium using spectral cubes observed with the Spitzer /IRS-SL instrument. In order to fit the 7.7 μ m PAH emission complex we invoke four Gaussian components, which are found to be very stable in terms of their peak positions and widths across all of our spectra, and subsequently define a decomposition with fixed parameters, which gives an acceptable fit for all the spectra. We see a strong environmental dependence on the interrelationships between our band fluxes—in the H ii regions all four components are intercorrelated, while in the reflection nebulae (RNs) the inner and outer pairs of bands correlate in the same manner as previously seen for NGC 2023. We show that this effect arises because the maps of RNs are dominated by emission from strongly irradiated photodissociation regions, while the much larger maps of H ii regions are dominated by emission from regions much more distant from the exciting stars, leading to subtly different spectral behavior. Further investigation of this dichotomy reveals that the ratio of two of these components (centered at 7.6 and 7.8 μ m) is linearly related to the UV-field intensity (log G {sub 0}). We find that this relationship does not hold for sources consisting of circumstellar material, which are known to have variable 7.7 μ m spectral profiles.

FT-IR, FT-Raman spectra and DFT calculations of melaminium perchlorate monohydrate

Science.gov (United States)

Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Renganathan, N. G.; Gunasekaran, S.; Anbalagan, G.

2013-08-01

Melaminium perchlorate monohydrate (MPM), an organic material has been synthesized by slow solvent evaporation method at room temperature. Powder X-ray diffraction analysis confirms that MPM crystal belongs to triclinic system with space group P-1. FTIR and FT Raman spectra are recorded at room temperature. Functional group assignment has been made for the melaminium cations and perchlorate anions. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory (DFT) calculations using Firefly (PC GAMESS) version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with experimental values. The assignment of the bands has been made on the basis of the calculated PED. The Mulliken charges, HOMO-LUMO orbital energies are analyzed directly from Firefly program log files and graphically illustrated. HOMO-LUMO energy gap and other related molecular properties are also calculated. The theoretically constructed FT-IR and FT-Raman spectra of MPM coincide with the experimental one. The chemical structure of the compound has been established by 1H and 13C NMR spectra. No detectable signal was observed during powder test for second harmonic generation.

Emission Spectra of Hydrogen-Seeded Helium Arcjets

National Research Council Canada - National Science Library

Welle, R

2000-01-01

.... This work reports on a recent set of experiments in which emission spectra of the plume of a helium arcjet were acquired and analyzed to obtain information on the internal energy modes of the arcjet...

IR spectra and structure of uranyl pivaloyltrifluoroacetylacetonate isolated in argon matrix

International Nuclear Information System (INIS)

Belyaeva, A.A.; Dushin, R.B.; Sidorenko, G.V.; Suglobov, D.N.

1985-01-01

When studying IR absorption spectra of a number of isotopomers of uranyl pivaloyl trifluoroacetonate (UPTFA), isolated in the matrix of argon and dissolved in benzene, and comparing them with the spectra of uranyl hexafluoroacetylacetonate (UHFA) vapours, it has been ascertained, that UPTFA vapours consist of monomers and dimers, and UPTFA solution in benzene - of dimers.It is shown, that the dimers have T-shaped structure, at that, the bond inside the dimer is realized by yl-atom of oxygen of an uranyl ion, included in the equatorial coordination sphere of another uranyl ion. Proofs of the dimer T-like structure distortion in gaseous or matrix-isolated state, as a result of which the difference of the angles between uranyl axes from 90 deg is observed, are given. In the framework of approximated model of isolated uranyl-ion the force constants for all the compounds investigated are calaculted

Influence of pure dephasing on emission spectra from single photon sources

DEFF Research Database (Denmark)

Næsby Rasmussen, Andreas; Skovgård, Troels Suhr; Kristensen, Philip Trøst

2008-01-01

We investigate the light-matter interaction of a quantum dot with the electromagnetic field in a lossy microcavity and calculate emission spectra for nonzero detuning and dephasing. It is found that dephasing shifts the intensity of the emission peaks for nonzero detuning. We investigate the char......We investigate the light-matter interaction of a quantum dot with the electromagnetic field in a lossy microcavity and calculate emission spectra for nonzero detuning and dephasing. It is found that dephasing shifts the intensity of the emission peaks for nonzero detuning. We investigate...

The 3D-HST Survey: Hubble Space Telescope WFC3/G141 Grism Spectra, Redshifts, and Emission Line Measurements for ~ 100,000 Galaxies

Science.gov (United States)

Momcheva, Ivelina G.; Brammer, Gabriel B.; van Dokkum, Pieter G.; Skelton, Rosalind E.; Whitaker, Katherine E.; Nelson, Erica J.; Fumagalli, Mattia; Maseda, Michael V.; Leja, Joel; Franx, Marijn; Rix, Hans-Walter; Bezanson, Rachel; Da Cunha, Elisabete; Dickey, Claire; Förster Schreiber, Natascha M.; Illingworth, Garth; Kriek, Mariska; Labbé, Ivo; Ulf Lange, Johannes; Lundgren, Britt F.; Magee, Daniel; Marchesini, Danilo; Oesch, Pascal; Pacifici, Camilla; Patel, Shannon G.; Price, Sedona; Tal, Tomer; Wake, David A.; van der Wel, Arjen; Wuyts, Stijn

2016-08-01

We present reduced data and data products from the 3D-HST survey, a 248-orbit HST Treasury program. The survey obtained WFC3 G141 grism spectroscopy in four of the five CANDELS fields: AEGIS, COSMOS, GOODS-S, and UDS, along with WFC3 H 140 imaging, parallel ACS G800L spectroscopy, and parallel I 814 imaging. In a previous paper, we presented photometric catalogs in these four fields and in GOODS-N, the fifth CANDELS field. Here we describe and present the WFC3 G141 spectroscopic data, again augmented with data from GO-1600 in GOODS-N (PI: B. Weiner). We developed software to automatically and optimally extract interlaced two-dimensional (2D) and one-dimensional (1D) spectra for all objects in the Skelton et al. (2014) photometric catalogs. The 2D spectra and the multi-band photometry were fit simultaneously to determine redshifts and emission line strengths, taking the morphology of the galaxies explicitly into account. The resulting catalog has redshifts and line strengths (where available) for 22,548 unique objects down to {{JH}}{IR}≤slant 24 (79,609 unique objects down to {{JH}}{IR}≤slant 26). Of these, 5459 galaxies are at z\\gt 1.5 and 9621 are at 0.7\\lt z\\lt 1.5, where Hα falls in the G141 wavelength coverage. The typical redshift error for {{JH}}{IR}≤slant 24 galaxies is {σ }z≈ 0.003× (1+z), I.e., one native WFC3 pixel. The 3σ limit for emission line fluxes of point sources is 2.1× {10}-17 erg s-1 cm-2. All 2D and 1D spectra, as well as redshifts, line fluxes, and other derived parameters, are publicly available.18

FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular conformational analysis of 2,5-di-tert-butyl-hydroquinone

Science.gov (United States)

Subramanian, N.; Sundaraganesan, N.; Dereli, Ö.; Türkkan, E.

2011-12-01

The purpose of finding conformer among six different possible conformers of 2,5-di-tert-butyl-hydroquinone (DTBHQ), its equilibrium geometry and harmonic wavenumbers were calculated by the B3LYP/6-31G(d,p) method. The infrared and Raman spectra of DTBHQ were recorded in the region 400-4000 cm -1 and 50-3500 cm -1, respectively. In addition, the IR spectra in CCl 4 at various concentrations of DTBHQ are also recorded. The computed vibrational wavenumbers were compared with the IR and Raman experimental data. Computational calculations at B3LYP level with two different basis sets 6-31G(d,p) and 6-311++G(d,p) are also employed in the study of the possible conformer of DTBHQ. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated using VEDA 4 program. The general agreement between the observed and calculated frequencies was established.

Coherent manipulation of spontaneous emission spectra in coupled semiconductor quantum well structures.

Science.gov (United States)

Chen, Aixi

2014-11-03

In triple coupled semiconductor quantum well structures (SQWs) interacting with a coherent driving filed, a coherent coupling field and a weak probe field, spontaneous emission spectra are investigated. Our studies show emission spectra can easily be manipulated through changing the intensity of the driving and coupling field, detuning of the driving field. Some interesting physical phenomena such as spectral-line enhancement/suppression, spectral-line narrowing and spontaneous emission quenching may be obtained in our system. The theoretical studies of spontaneous emission spectra in SQWS have potential application in high-precision spectroscopy. Our studies are based on the real physical system [Appl. Phys. Lett.86(20), 201112 (2005)], and this scheme might be realizable with presently available techniques.

Quantitative analysis of directional spontaneous emission spectra from light sources in photonic crystals

International Nuclear Information System (INIS)

Nikolaev, Ivan S.; Lodahl, Peter; Vos, Willem L.

2005-01-01

We have performed angle-resolved measurements of spontaneous-emission spectra from laser dyes and quantum dots in opal and inverse opal photonic crystals. Pronounced directional dependencies of the emission spectra are observed: angular ranges of strongly reduced emission adjoin with angular ranges of enhanced emission. It appears that emission from embedded light sources is affected both by the periodicity and by the structural imperfections of the crystals: the photons are Bragg diffracted by lattice planes and scattered by unavoidable structural disorder. Using a model comprising diffuse light transport and photonic band structure, we quantitatively explain the directional emission spectra. This work provides detailed understanding of the transport of spontaneously emitted light in real photonic crystals, which is essential in the interpretation of quantum optics in photonic-band-gap crystals and for applications wherein directional emission and total emission power are controlled

Matrix-isolation FT-IR spectra and theoretical study of dimethyl sulfate

Science.gov (United States)

Borba, Ana; Gómez-Zavaglia, Andrea; Simões, Pedro N. N. L.; Fausto, Rui

2005-05-01

The preferred conformations of dimethyl sulfate and their vibrational spectra were studied by matrix-isolation FT-IR spectroscopy and theoretical methods (DFT and MP2, with basis sets of different sizes, including the quadruple-zeta, aug-cc-pVQZ basis). Conformer GG (of C 2 symmetry and exhibiting O sbnd S sbnd O sbnd C dihedral angles of 74.3°) was found to be the most stable conformer in both the gaseous phase and isolated in argon. Upon annealing of the matrix, the less stable observed conformer (GT; with C 1 symmetry) quickly converts to the GG conformer, with the resulting species being embedded in a matrix-cage which corresponds to the most stable matrix-site for GG form. The highest energy TT conformer, which was assumed to be the most stable conformer in previous studies, is predicted by the calculations to have a relative energy of ca. 10 kJ mol -1 and was not observed in the spectra of the matrix-isolated compound.

Manifestation of Crystal Lattice Distortions in the IR Reflection Spectra of Abrasion-Treated ZnSe Ceramics

Science.gov (United States)

Sitnikova, V. E.; Dunaev, A. A.; Mamalimov, R. I.; Pakhomov, P. M.; Khizhnyak, S. D.; Chmel, A. E.

2017-07-01

The Fourier IR reflection spectra of ZnSe ceramics prepared by hot pressing (HP), physical vapor deposition (PVD), and PVD combined with hot isostatic pressing (HIP) are presented. The optical constants of polished and dry-ground specimens were used for comparison. The grinding treatment simulated the erosion of the outer surface of optical elements made of zinc selenide under the influence of solid dust particles and deposits. In the polished specimens residual stresses showed up in the IR reflection spectra of the ZnSePVD and ZnSeHIP ceramics, which had well-defined orientation of grains, but were not present in the spectra of the ZnSeHIP ceramics as a result of mutual compensation of the stresses in the randomly oriented grains of the material. The stresses, which appeared as a shift of the absorption bands calculated by the Kramers-Kronig method, increased significantly after abrasive treatment of the specimens. For all the treated ceramics the intensity of the absorption bands resulting from the anharmonicity of the vibrations in the distorted crystal lattice increased by several times. The last effect also depends on the production prehistory of the ceramics.

Hydrogenated fullerenes in space: FT-IR spectra analysis

Energy Technology Data Exchange (ETDEWEB)

El-Barbary, A. A. [Physics Department, Faculty of Education, Ain-Shams University, Cairo, Egypt Physics Department, Faculty of Science, Jazan University, Jazan (Saudi Arabia)

2016-06-10

Fullerenes and hydrogenated fullerenes are found in circumstellar and interstellar environments. But the determination structures for the detected bands in the interstellar and circumstellar space are not completely understood so far. For that purpose, the aim of this article is to provide all possible infrared spectra for C{sub 20} and C{sub 60} fullerenes and their hydrogenated fullerenes. Density Functional theory (DFT) is applied using B3LYP exchange-functional with basis set 6–31G(d, p). The Fourier transform infrared spectroscopy (FT-IR) is found to be capable of distinguishing between fullerenes, mono hydrogenated fullerenes and fully hydrogenated fullerenes. In addition, deposition of one hydrogen atom outside the fully hydrogenated fullerenes is found to be distinguished by forming H{sub 2} molecule at peak around 4440 cm{sup −1}. However, deposition of one hydrogen atom inside the fully hydrogenated fullerenes cannot be distinguished. The obtained spectral structures are analyzed and are compared with available experimental results.

Hydrogenated fullerenes in space: FT-IR spectra analysis

International Nuclear Information System (INIS)

El-Barbary, A. A.

2016-01-01

Fullerenes and hydrogenated fullerenes are found in circumstellar and interstellar environments. But the determination structures for the detected bands in the interstellar and circumstellar space are not completely understood so far. For that purpose, the aim of this article is to provide all possible infrared spectra for C 20 and C 60 fullerenes and their hydrogenated fullerenes. Density Functional theory (DFT) is applied using B3LYP exchange-functional with basis set 6–31G(d, p). The Fourier transform infrared spectroscopy (FT-IR) is found to be capable of distinguishing between fullerenes, mono hydrogenated fullerenes and fully hydrogenated fullerenes. In addition, deposition of one hydrogen atom outside the fully hydrogenated fullerenes is found to be distinguished by forming H 2 molecule at peak around 4440 cm −1 . However, deposition of one hydrogen atom inside the fully hydrogenated fullerenes cannot be distinguished. The obtained spectral structures are analyzed and are compared with available experimental results.

Spitzer IRS (8-30 micron) Spectra of Basaltic Asteroids 1459 Magnya and 956 Elisa: Mineralogy and Thermal Properties

Science.gov (United States)

Lim, Lucy F.; Emery, J. P.; Moskovitz, N. A.

2009-01-01

We report preliminary results from Spitzer IRS (Infrared Spectrograph) spectroscopy of 956 Elisa, 1459 Magnya, and other small basaltic asteroids with the Spitzer IRS. Program targets include members of the dynamical family of the unique large differentiated asteroid 4 Vesta ("Vestoids"), several outer-main-belt basaltic asteroids whose orbits exclude them from originating on 4 Vesta, and the basaltic near-Earth asteroid 4055 Magellan. The preliminary thermal model (STM) fit to the 5--35 micron spectrum of 956 Elisa gives a radius of 5.4 +/- 0.3 km and a subsolar- point temperature of 282.2 +/- 0.5 K. This temperature corresponds to eta approximately equals 1.06 +/- 0.02, which is substantially higher than the eta approximately equals 0.756 characteristic of large main-belt asteroids. Unlike 4 Vesta and other large asteroids, therefore, 956 Elisa has significant thermal inertia in its surface layer. The wavelength of the Christiansen feature (emissivity maximum near 9 micron), the positions and shapes of the narrow maxima (10 micron, 11 micron) within the broad 9--14 micron silicate band, and the 19--20 micron minimum are consistent with features found in the laboratory spectra of diogenites and of low-Ca pyroxenes of similar composition (Wo<5, En50-En75).

Thermoluminescence emission spectra and optical bleaching of oligoclase

International Nuclear Information System (INIS)

Bos, A.J.J.; Piters, T.M.; Ypma, P.J.

1994-01-01

Thermoluminescence (TL) spectra of oligoclase samples have been recorded in the temperature range from 300 to 700 K and the wavelength range from 300 to 850 nm. Like other feldspars, oligoclase produces blue (peaking at 460 nm) and red (peaking at 765 nm) emission bands. The maximum of the red emission occurs 20 K lower than that of the blue band. Optical bleaching was performed at wavelengths varying from 360 to 800 nm. Bleaching of artificially irradiated oligoclase causes a decrease of the TL signal. The bleaching efficiency increases with decreasing wavelength. Bleaching does not only influence the height of the glow curve but also the shape. An interesting observation is that the ratio of the blue and red band intensities is not affected by a bleaching procedure. No evidence has been found that bleaching influences the shape of the emission spectra. The correlation between the blue and red bands is discussed. (Author)

RESOLVING THE ACTIVE GALACTIC NUCLEUS AND HOST EMISSION IN THE MID-INFRARED USING A MODEL-INDEPENDENT SPECTRAL DECOMPOSITION

Energy Technology Data Exchange (ETDEWEB)

Hernán-Caballero, Antonio; Alonso-Herrero, Almudena [Instituto de Física de Cantabria, CSIC-UC, Avenida de los Castros s/n, E-39005, Santander (Spain); Hatziminaoglou, Evanthia [European Southern Observatory, Karl-Schwarzschild-Strasse 2, D-85748 Garching bei München (Germany); Spoon, Henrik W. W. [Cornell University, CRSR, Space Sciences Building, Ithaca, NY 14853 (United States); Almeida, Cristina Ramos [Instituto de Astrofísica de Canarias, Vía Láctea s/n, E-38205 La Laguna, Tenerife (Spain); Santos, Tanio Díaz [Núcleo de Astronomía de la Facultad de Ingeniería, Universidad Diego Portales, Av. Ejército Libertador 441, Santiago (Chile); Hönig, Sebastian F. [School of Physics and Astronomy, University of Southampton, Southampton SO18 1BJ (United Kingdom); González-Martín, Omaira [Centro de Radioastronomía y Astrofísica (CRyA-UNAM), 3-72 (Xangari), 8701, Morelia (Mexico); Esquej, Pilar, E-mail: ahernan@ifca.unican.es [Departamento de Astrofísica, Facultad de CC. Físicas, Universidad Complutense de Madrid, E-28040 Madrid (Spain)

2015-04-20

We present results on the spectral decomposition of 118 Spitzer Infrared Spectrograph (IRS) spectra from local active galactic nuclei (AGNs) using a large set of Spitzer/IRS spectra as templates. The templates are themselves IRS spectra from extreme cases where a single physical component (stellar, interstellar, or AGN) completely dominates the integrated mid-infrared emission. We show that a linear combination of one template for each physical component reproduces the observed IRS spectra of AGN hosts with unprecedented fidelity for a template fitting method with no need to model extinction separately. We use full probability distribution functions to estimate expectation values and uncertainties for observables, and find that the decomposition results are robust against degeneracies. Furthermore, we compare the AGN spectra derived from the spectral decomposition with sub-arcsecond resolution nuclear photometry and spectroscopy from ground-based observations. We find that the AGN component derived from the decomposition closely matches the nuclear spectrum with a 1σ dispersion of 0.12 dex in luminosity and typical uncertainties of ∼0.19 in the spectral index and ∼0.1 in the silicate strength. We conclude that the emission from the host galaxy can be reliably removed from the IRS spectra of AGNs. This allows for unbiased studies of the AGN emission in intermediate- and high-redshift galaxies—currently inaccesible to ground-based observations—with archival Spitzer/IRS data and in the future with the Mid-InfraRed Instrument of the James Webb Space Telescope. The decomposition code and templates are available at http://denebola.org/ahc/deblendIRS.

Mid-Infrared Spectral Properties of IR QSOs

International Nuclear Information System (INIS)

Xia, X. Y.; Cao, C.; Mao, S.; Deng, Z. G.

2008-01-01

We analyse mid-infrared (MIR) spectroscopic properties for 19 ultra-luminous infrared quasars (IR QSOs) in the local universe based on the spectra from the Infrared Spectrograph on board the Spitzer Space Telescope. The MIR properties of IR QSOs are compared with those of optically-selected Palomar-Green QSOs (PG QSOs) and ultra-luminous infrared galaxies (ULIRGs). The average MIR spectral features from ∼5 to 30 μm, including the spectral slopes, 6.2 μm PAH emission strengths and [NeII] 12.81 μm luminosities of IR QSOs, differ from those of PG QSOs. In contrast, IR QSOs and ULIRGs have comparable PAH and [NeII] luminosities. These results are consistent with IR QSOs being at a transitional stage from ULIRGs to classical QSOs. We also find the correlation between the EW (PAH 6.2 μm) and outflow velocities suggests that star formation activities are suppressed by feedback from AGNs and/or supernovae.

DFT study of structure, IR and Raman spectra of the fluorescent "Janus" dendron built from cyclotriphosphazene core

Science.gov (United States)

Furer, V. L.; Vandyukova, I. I.; Vandyukov, A. E.; Fuchs, S.; Majoral, J. P.; Caminade, A. M.; Kovalenko, V. I.

2011-11-01

The FTIR and FT-Raman spectra of the zero generation dendron, possessing five fluorescent dansyl terminal groups, cyclotriphosphazene core, and one carbamate function G0v were studied. The structural optimization and normal mode analysis were performed for G0v dendron on the basis of the density functional theory (DFT). The calculated geometrical parameters and harmonic vibrational frequencies are predicted in a good agreement with the experimental data. It was found that dendron molecule G0v has a concave lens structure with slightly non-planar cyclotriphosphazene core. The experimental IR and Raman spectra of G0v dendron were interpreted by means of potential energy distributions. Relying on DFT calculations a complete vibrational assignment is proposed. The frequency of ν(N-H) band in the IR spectrum reveal the presence of H-bonds in the G0v dendron.

Optical properties of reduced graphene oxide and CuFe2O4 composites in the IR region

Science.gov (United States)

Ma, De-yue; Li, Xiao-xia; Guo, Yu-xiang; Zeng, Yu-run

2018-01-01

The complex refractive index of reduced graphene oxide and CuFe2O4 composites prepared by hydrothermal method was calculated using infrared Micro-reflective spectra and K-K relation, and the calculation errors were analyzed according to its IR transmission and spectral reflectivity calculated by Fresnel formula. And then normal emissivity of the composite in IR atmospheric window was calculated by means of Fresnel formula and modified refraction angle formula. The calculation accuracy was verified by comparing measured normal total emissivity with the calculated one. The results show that complex refractive index and normal emissivity calculated by the formulas have a high accuracy. It has been found that the composite has a good absorption and radiation characteristics in IR atmospheric window and a strong scattering ability in middle IR region by analyzing its extinction, absorption and radiation properties in IR region. Therefore, it may be used as IR absorption, extinction and radiation materials in some special fields.

IR spectra and properties of solid acetone, an interstellar and cometary molecule

Science.gov (United States)

Hudson, Reggie L.; Gerakines, Perry A.; Ferrante, Robert F.

2018-03-01

Mid-infrared spectra of amorphous and crystalline acetone are presented along with measurements of the refractive index and density for both forms of the compound. Infrared band strengths are reported for the first time for amorphous and crystalline acetone, along with IR optical constants. Vapor pressures and a sublimation enthalpy for crystalline acetone also are reported. Positions of 13C-labeled acetone are measured. Band strengths are compared to gas-phase values and to the results of a density-functional calculation. A 73% error in previous work is identified and corrected.

THE ROLE OF THE ACCRETION DISK, DUST, AND JETS IN THE IR EMISSION OF LOW-LUMINOSITY ACTIVE GALACTIC NUCLEI

Energy Technology Data Exchange (ETDEWEB)

Mason, R. E. [Gemini Observatory, Northern Operations Center, 670 N. A' ohoku Place, Hilo, HI 96720 (United States); Ramos Almeida, C. [Instituto de Astrofísica de Canarias, C/Vía Láctea, s/n, E-38205 La Laguna, Tenerife (Spain); Levenson, N. A. [Gemini Observatory, Southern Operations Center, c/o AURA, Casilla 603, La Serena (Chile); Nemmen, R. [NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States); Alonso-Herrero, A., E-mail: rmason@gemini.edu [Instituto de Física de Cantabria, CSIC-UC, Avenida de los Castros s/n, E-39005 Santander (Spain)

2013-11-10

We use recent high-resolution infrared (IR; 1-20 μm) photometry to examine the origin of the IR emission in low-luminosity active galactic nuclei (LLAGN). The data are compared with published model fits that describe the spectral energy distribution (SED) of LLAGN in terms of an advection-dominated accretion flow, truncated thin accretion disk, and jet. The truncated disk in these models is usually not luminous enough to explain the observed IR emission, and in all cases its spectral shape is much narrower than the broad IR peaks in the data. Synchrotron radiation from the jet appears to be important in very radio-loud nuclei, but the detection of strong silicate emission features in many objects indicates that dust must also contribute. We investigate this point by fitting the IR SED of NGC 3998 using dusty torus and optically thin (τ{sub mid-IR} ∼ 1) dust shell models. While more detailed modeling is necessary, these initial results suggest that dust may account for the nuclear mid-IR emission of many LLAGN.

A high resolution photoemission study of surface core-level shifts in clean and oxygen-covered Ir(2 1 0) surfaces

Energy Technology Data Exchange (ETDEWEB)

Gladys, M.J.; Ermanoski, I.; Jackson, G.; Quinton, J.S.; Rowe, J.E.; Madey, T.E. E-mail: madey@physics.rutgers.edu

2004-04-01

High resolution soft X-ray photoemission electron spectroscopy (SXPS), using synchrotron radiation, is employed to investigate 4f core-level features of four differently-prepared Ir(2 1 0) surfaces: clean planar, oxygen-covered planar, oxygen-induced faceted, and clean faceted surfaces. Surface and bulk peak identifications are supported by measurements at different photon energies (thus probing different electron escape depths) and variable emission angles. Iridium 4f{sub 7/2} photoemission spectra are fitted with Doniach-Sunjic lineshapes. The surface components are identified with core levels positioned at lower binding energies than the bulk components, in contrast to previous reports of binding energy inversion on Ir(1 0 0) (1x1) and (5x1) surfaces. For clean planar Ir(2 1 0) three surface Ir 4f{sub 7/2} features are observed with core-level shifts of -765, -529, and -281 meV, with respect to the bulk; these are associated with the first, second and third layers of atoms, respectively, for atomically rough Ir(2 1 0). Adsorption of oxygen onto the planar Ir(2 1 0) surface is found to cause a suppression and shift of the surface features to higher binding energies. Annealing at T{>=}600 K in oxygen produces a faceted surface as verified by low energy electron diffraction (LEED). A comparison of planar and faceted oxygen-covered surfaces reveals minor differences in the normal emission SXPS spectra, while grazing emission spectra exhibit differences. The SXPS spectrum of the clean, faceted Ir(2 1 0) exhibits small differences in comparison to the clean planar case, with surface features having binding energy shifts of -710, -450, and -230 meV.

Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions

Czech Academy of Sciences Publication Activity Database

Daněček, Petr; Kapitán, Josef; Baumruk, V.; Bednárová, Lucie; Kopecký, V.; Bouř, Petr

2007-01-01

Roč. 126, č. 22 (2007), s. 224513-1 ISSN 0021-9606 R&D Projects: GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA AV ČR IAA400550702 Institutional research plan: CEZ:AV0Z40550506 Keywords : IR * Raman * ROA spectra * Anharmonic effects Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.044, year: 2007

Effect of source encapsulation on the energy spectra of sup 192 Ir and sup 137 Cs seed sources

Energy Technology Data Exchange (ETDEWEB)

Thomason, C [Wisconsin Univ., Madison, WI (USA). Dept. of Medical Physics; Mackie, T R [Wisconsin Univ., Madison, WI (USA). Dept. of Medical Physics Wisconsin Univ., Madison, WI (USA). Dept. of Human Oncology; Lindstrom, M J [Wisconsin Univ., Madison, WI (USA). Biostatistics Center

1991-04-01

The effect of source encapsulation on the energy spectra of {sup 192}Ir and {sup 137}Cs seed sources, both with stainless steel and with platinum encapsulation, was determined from results of Monte Carlo simulation. The fractional scatter dose around these sources has also been determined from Monte Carlo simulation. The platinum-encapsulated {sup 192}Ir source exhibited greater attenuation of the primary spectrum, as expected, and, consistent with this greater attenuation, exhibited more scattered radiation. Significantly less scatter was seen with the {sup 137}Cs source than with either {sup 192}Ir source, as is consistent with the higher-energy photons from {sup 137}Cs. (author).

Theory of X-ray absorption and emission spectra

International Nuclear Information System (INIS)

Mukoyama, Takeshi

2004-01-01

Theoretical studies on X-ray absorption and emission spectroscopy are discussed. Simple expressions for X-ray emission rate and X-ray absorption cross section are presented in the dipole approximation. Various atomic models to obtain realistic wave functions and theoretical calculations for X-ray absorption cross sections and X-ray emission rates are described. In the case of molecules and solids, molecular orbital methods for electronic structures and molecular wave functions are discussed. The emphasis is on the procedures to obtain the excited-state and continuum wave functions for molecules and to calculate the multi-center dipole matrix elements. The examples of the calculated X-ray absorption and emission spectra are shown and compared with the experimental results

Gamma-ray emission spectra from spheres with 14 MeV neutron source

International Nuclear Information System (INIS)

Yamamoto, Junji; Kanaoka, Takeshi; Murata, Isao; Takahashi, Akito; Sumita, Kenji

1989-01-01

Energy spectra of neutron-induced gamma-rays emitted from spherical samples were measured using a 14 MeV neutron source. The samples in use were LiF, Teflon:(CF 2 ) n , Si, Cr, Mn, Co, Cu, Nb, Mo, W and Pb. A diameter of the sphere was either 40 or 60 cm. The gamma-ray energy in the emission spectra covered the range from 500 keV to 10 MeV. Measured spectra were compared with transport calculations using the nuclear data files of JENDL-3T and ENDF/B-IV. The agreements between the measurements and the JENDL-3T calculations were good in the emission spectra for the low energy gamma-rays from inelastic scattering. (author)

Temperature-dependent mid-IR absorption spectra of gaseous hydrocarbons

International Nuclear Information System (INIS)

Klingbeil, Adam E.; Jeffries, Jay B.; Hanson, Ronald K.

2007-01-01

Quantitative mid-IR absorption spectra (2500-3400 cm -1 ) for 12 pure hydrocarbon compounds are measured at temperatures ranging from 25 to 500 deg. C using an FTIR spectrometer. The hydrocarbons studied are n-pentane, n-heptane, n-dodecane, 2,2,4-trimethyl-pentane (iso-octane), 2-methyl-butane, 2-methyl-pentane, 2,4,4-trimethyl-1-pentene, 2-methyl-2-butene, propene, toluene, m-xylene, and ethylbenzene. Room-temperature measurements of neat hydrocarbon vapor were made with an instrument resolution of both 0.1 and 1 cm -1 (FWHM) to confirm that the high-resolution setting was required only to resolve the propene absorption spectrum while the spectra of the other hydrocarbons could be resolved with 1 cm -1 resolution. High-resolution (0.1 cm -1 ), room-temperature measurements of neat hydrocarbons were made at low pressure (∼1 Torr, 133 Pa) and compared to measurements of hydrocarbon/N 2 mixtures at atmospheric pressure to verify that no pressure broadening could be observed over this pressure range. The temperature was varied between 25 and 500 o C for atmospheric-pressure measurements of hydrocarbon/N 2 mixtures (X hydrocarbon ∼0.06-1.5%) and it was found that the absorption cross section shows simple temperature-dependent behavior for a fixed wavelength over this temperature range. Comparisons with previous FTIR data over a limited temperature range and with high-resolution laser absorption data over a wide temperature range show good agreement

Synthesis and photophysical studies of blue phosphorescent Ir(III) complexes with dimethylphenylphospine.

Science.gov (United States)

Ham, Ho-Wan; Jung, Kyung-Yoon; Kim, Young-Sik

2012-02-01

New blue emitting mixed ligand iridium(III) complexes comprising one cyclometalating, two phosphines trans to each other such as Ir{(CF3)2Meppy}(PPhMe3)2(H)(L) [L = CI, NCMe, CN] [(CF3)2Meppy = 2-(3', 5'-bis-trifluoromethylphenyl)-4-methylpyridine] were synthesized and studied to tune the phosphorescence wavelength to the deep blue region and to enhance the luminescence efficiencies. To achieve deep blue emission, the trifluoromethyl group substituted on the phenyl ring and the methyl group substituted on the pyridyl ring increased HOMO-LUMO gap and achieved the hypsochromic shift. To gain insight into the factors responsible for the emission color change and the different luminescence efficiency, we investigate the electron-withdrawing capabilities of ancillary ligands using the DFT and TD-DFT calculations on the ground and excited states of the complexes. From these results, we discuss how the ancillary ligand influences the emission peak as well as the metal to ligand charge transfer (MLCT) transition efficiency. The maximum emission spectra of Ir{(CF3)2Meppy}(PPhMe3)2(H)(Cl), [Ir{(CF3),Meppy)(PPhMe3),(H)(NCMe)]+ and Ir{(CF3)2Meppy}(PPhMe3)2(H)(CN) were in the ranges of 441, 435, 434 nm, respectively.

EVIDENCE FOR NON-STELLAR REST-FRAME NEAR-IR EMISSION ASSOCIATED WITH INCREASED STAR FORMATION IN GALAXIES AT z ∼ 1

International Nuclear Information System (INIS)

Lange, Johannes U.; Van Dokkum, Pieter G.; Momcheva, Ivelina G.; Nelson, Erica J.; Leja, Joel; Brammer, Gabriel; Whitaker, Katherine E.; Franx, Marijn

2016-01-01

We explore the presence of non-stellar rest-frame near-IR (2–5 μm) emission in galaxies at z ∼ 1. Previous studies identified this excess in relatively small samples and suggested that such non-stellar emission, which could be linked to the 3.3 μm polycyclic aromatic hydrocarbons feature or hot dust emission, is associated with an increased star formation rate (SFR). In this Letter, we confirm and quantify the presence of an IR excess in a significant fraction of galaxies in the 3D-HST GOODS catalogs. By constructing a matched sample of galaxies with and without strong non-stellar near-IR emission, we find that galaxies with such emission are predominantly star-forming galaxies. Moreover, star-forming galaxies with an excess show increased mid- and far-IR and Hα emission compared to other star-forming galaxies without. While galaxies with a near-IR excess show a larger fraction of individually detected X-ray active galactic nuclei (AGNs), an X-ray stacking analysis, together with the IR-colors and Hα profiles, shows that AGNs are unlikely to be the dominant source of excess in the majority of galaxies. Our results suggest that non-stellar near-IR emission is linked to increased SFRs and is ubiquitous among star-forming galaxies. As such, the near-IR emission might be a powerful tool to measure SFRs in the era of the James Webb Space Telescope

The NASA Ames Polycyclic Aromatic Hydrocarbon Infrared Spectroscopic Database : The Computed Spectra

NARCIS (Netherlands)

Bauschlicher, C. W.; Boersma, C.; Ricca, A.; Mattioda, A. L.; Cami, J.; Peeters, E.; de Armas, F. Sanchez; Saborido, G. Puerta; Hudgins, D. M.; Allamandola, L. J.

The astronomical emission features, formerly known as the unidentified infrared bands, are now commonly ascribed to polycyclic aromatic hydrocarbons (PAHs). The laboratory experiments and computational modeling done at the NASA Ames Research Center to create a collection of PAH IR spectra relevant

VIRTIS on Venus Express thermal emission spectra near 1μm

Science.gov (United States)

Mueller, Nils; Tsang, Constantine; Helbert, Joern; Smrekar, Suzanne; Piccioni, Giuseppe; Drossart, Pierre

2016-10-01

Thermal emission from the surface of Venus is observable through narrow spectral windows close to 1μm. Surface temperature is strongly constrained by surface elevation, due to the thick and dense atmosphere. The data from Visible and InfraRed Thermal Imaging Spectrometer VIRTIS on Venus Express together with altimetry constrain surface emissivity. In VIRTIS observations at 1.02μm, strongly deformed highland plateaus (tesserae) appear to have a lower emissivity consistent with continental crust, an interpretation that implies existence of an early ocean. Comparison between the Magellan stereo digital elevation model (DEM) and altimetry shows that the altimetry height error in rough tesserae greatly exceeds the formal error. In the one tesserae outlier covered by altimetry, DEM, and VIRTIS, the height error could account for the observed emissivity variation. The radiances observed at 1.10 and 1.18μm have a different response to topography, mostly due to spectrally varying absorption in the overlying atmospheric column. Thus if the tesserae have the same emissivity as volcanic plains, its spectrum should be the same as that of plains of the correct surface elevation. In order to investigate this statistically, we create a database of all long exposure duration VIRTIS spectra in the range of 1 - 1.4μm. The spectra are corrected for the ubiquitous straylight from the dayside, based on analysis of spectra showing deep space. Because the 1.10 and 1.18μm peaks are narrow compared to the variation of instrument spectral registration, we fit each spectrum with a synthetic spectrum from an atmospheric radiative transfer model, using wavelength offset and bandwidths as parameters in addition to atmospheric variables. This dataset of ~28 million thermal emission spectra spans a wide range of southern latitudes and night local times, and thus may be useful for studies beyond the question of surface emissivity. A portion of this research was conducted at the Jet Propulsion

An experimental investigation on the properties of laser-induced plasma emission spectra

International Nuclear Information System (INIS)

Tang Xiaoshuan; Li Chunyan; Ji Xuehan; Feng Eryin; Cui Zhifeng

2004-01-01

The authors have measured the time-resolved emission spectra produced by Nd: YAG laser induced Al plasma with different kinds of buffer gas (He, Ar, N 2 and Air). The dependence of emission spectra line intensity and Stark broadening on the time delay, kinds and pressure of buffer gas are studied. The results show that the atomic emission line intensity reaches maximum at 3 μs time delay, the Stark broadening increases with increasing the pressure of buffer gas, and decreases with increasing time delay. The Stark broadening in Ar buffer gas is largest among the four different kinds of buffer gas. (author)

Infrared absorption and emission characteristics of interstellar PAHs [Polycyclic Aromatic Hydrocarbon

International Nuclear Information System (INIS)

Allamandola, L.J.; Tielens, A.G.G.M.; Barker, J.R.

1986-01-01

The mid-infrared interstellar emission spectrum with features at 3050, 1610, 1300, 1150, and 885 cm -1 (3.28, 6.2, 7.7, 8.7 and 11.3 microns) is discussed in terms of the Polycyclic Aromatic Hydrocarbon (PAH) hypothesis. This hypothesis is based on the suggestive, but inconclusive comparison between the interstellar emission spectrum with the infrared absorption and Raman spectra of a few PAHs. The fundamental vibrations of PAHs and PAH-like species which determine the ir and Raman properties are discussed. Interstellar ir band emission is due to relaxation from highly vibrationally excited PAHs which have been excited by ultraviolet photons. The excitation/emission process is described in general and the ir fluorescence from one PAH, chrysene, is traced in detail. Generally, there is sufficient energy to populate several vibrational levels in each mode. Molecular vibrational potentials are anharmonic and emission from these higher levels will fall at lower frequencies and produce weak features to the red of the stronger fundamentals. This process is also described and can account for some spectroscopic details of the interstellar emission spectra previously unexplained. Analysis of the interstellar spectrum shows that PAHs containing between 20 and 30 carbon atoms are responsible for the emission. 43 refs., 11 figs

Infrared absorption and emission characteristics of interstellar PAHs (Polycyclic Aromatic Hydrocarbon)

Energy Technology Data Exchange (ETDEWEB)

Allamandola, L.J.; Tielens, A.G.G.M.; Barker, J.R.

1986-01-01

The mid-infrared interstellar emission spectrum with features at 3050, 1610, 1300, 1150, and 885 cm/sup -1/ (3.28, 6.2, 7.7, 8.7 and 11.3 microns) is discussed in terms of the Polycyclic Aromatic Hydrocarbon (PAH) hypothesis. This hypothesis is based on the suggestive, but inconclusive comparison between the interstellar emission spectrum with the infrared absorption and Raman spectra of a few PAHs. The fundamental vibrations of PAHs and PAH-like species which determine the ir and Raman properties are discussed. Interstellar ir band emission is due to relaxation from highly vibrationally excited PAHs which have been excited by ultraviolet photons. The excitation/emission process is described in general and the ir fluorescence from one PAH, chrysene, is traced in detail. Generally, there is sufficient energy to populate several vibrational levels in each mode. Molecular vibrational potentials are anharmonic and emission from these higher levels will fall at lower frequencies and produce weak features to the red of the stronger fundamentals. This process is also described and can account for some spectroscopic details of the interstellar emission spectra previously unexplained. Analysis of the interstellar spectrum shows that PAHs containing between 20 and 30 carbon atoms are responsible for the emission. 43 refs., 11 figs.

Rotational Isomers, Intramolecular Hydrogen Bond, and IR Spectra of o-Vinylphenol Homologs

Science.gov (United States)

Glazunov, V. P.; Berdyshev, D. V.; Balaneva, N. N.; Radchenko, O. S.; Novikov, V. L.

2018-03-01

The ν(OH) stretching-mode bands in solution IR spectra of five o-vinylphenol (o-VPh) homologs in the slightly polar solvents CCl4 and n-hexane were studied. Several rotamers with free OH groups were found in solutions of o-VPh and its methyl-substituted derivatives in n-hexane. The proportion of rotamers in o-VPh homologs with intramolecular hydrogen bonds (IHBs) O-H...π varied from 22 to 97% in the gas and cyclohexane according to B3LYP/cc-pVTZ calculations. The theoretically estimated effective enthalpies -ΔH of their IHBs varied in the range 0.20-2.24 kcal/mol.

Energy spectra of neutrons accompanying the emission fission of 238U

International Nuclear Information System (INIS)

Smirenkin, G.N.; Lovchikova, G.N.; Trufanov, A.M.; Svirin, M.I.; Polyakov, A.V.; Vinogradov, V.A.; Dmitriev, V.D.; Boykov, G.S.

1996-01-01

The spectra of fission neutrons emitted from 238U are measured for the first time by the time-of-flight method at incident-neutron energies of 16.0 and 17.7 MeV. Analysis of the neutron spectra shows that experimental results at incident-neutron energies of 14.7, 16.0, and 17.7 MeV (above the threshold of chance fission) differ significantly from those obtained at a neutron energy of 2.9 MeV (below the threshold of chance fission). Owing to the prefission emission of neutrons, the observed spectra of neutrons from emission fission exhibit a characteristic growth of the neutron yield in both hard and soft sections of the spectrum of secondary neutrons. This growth manifests itself as a step in the first case and as a rise in the second case, where it results in a noticeable excess of neutrons over the statistical-model predictions for E<2 MeV. The first feature in the spectra of neutrons from emission fission can be associated with the nonequilibrium decay of an excited fissile nucleus. On the contrary, the origin of the second feature has yet to be clarified. Additional measurements of angular distributions of secondary neutrons may prove helpful in this respect

IR spectroscopy at the ITO-organic interface

Energy Technology Data Exchange (ETDEWEB)

Alt, Milan [Karlsruher Institut fuer Technologie, Karlsruhe (Germany); Shazada, Ahmad [Max-Planck Institut fuer Polymerforschung, Mainz (Germany); Tamanai, Akemi; Trollmann, Jens; Glaser, Tobias; Beck, Sebastian; Tengeler, Sven; Pucci, Annemarie [Kirchhoff-Institut fuer Physik, Heidelberg (Germany)

2012-07-01

Thin films of P3HT have been prepared by spin coating and electrooxidative polymerization on platinum- and ITO-coated substrates. Additionally, P3HT-films on silicon substrates have been prepared by spin coating only. The measured IR spectra of the spin coated films allowed for an elaboration of a detailed optical model for P3HT, which has been used to simulate IR reflection-absorption spectra on ITO and Pt substrates. Comparison of simulated spectra with measurements revealed no substrate influence on the IR spectra for the spincoated films. In case of spincoated P3HT-films on ITO-substrate, the obtained IR spectra correspond to simulation data very well up to 6000 wavenumbers. In the electropolymerized P3HT films we have identified residuals of the electrolyte ionic liquid, acting as dopand for P3HT. While IR spectra of the electropolymerized P3HT films on Pt substrate could be explained reasonably well as a superposition of chemically doped P3HT and the ionic electrolyte, the IR spectra of electropolymerized P3HT films on ITO substrates showed strongly deposition-time dependent deviations. These were most likely related to varying properties of the ITO surface between reference and sample measurement due to an interaction of ITO and the electrolyte at the film-substrate interface.

Efficient conversion from UV light to near-IR emission in Yb{sup 3+}-doped triple-layered perovskite CaLaNb{sub 3}O{sub 10}

Energy Technology Data Exchange (ETDEWEB)

Lu, Yuting; Li, Yuze; Qin, Lin; Huang, Yanlin [College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123 (China); Qin, Chuanxiang, E-mail: qinchuanxiang@suda.edu.cn [College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123 (China); Tsuboi, Taiju [Jiangsu-Singapore Joint Research Center for Organic/Bio-Electronics & Information Displays and Institute of Advanced Materials (IAM), Nanjing Tech University, Nanjing 211816 (China); Huang, Wei, E-mail: wei-huang@njtech.edu.cn [Jiangsu-Singapore Joint Research Center for Organic/Bio-Electronics & Information Displays and Institute of Advanced Materials (IAM), Nanjing Tech University, Nanjing 211816 (China)

2015-04-15

Graphical abstract: CaRNb{sub 3}O{sub 10} is a self-activated oxide due to charge transfer transition in octahedral NbO{sub 6} groups. CaLaNb{sub 3}O{sub 10}:Yb{sup 3+} presents intense IR emission due to the cooperative energy transfer from host (NbO{sub 6}) to Yb{sup 3+} is responsible. It could be expected to be potentially applicable for enhancing photovoltaic conversion efficiency of Si-based solar cells. - Abstract: Yb{sup 3+}-doped triple-layered perovskite CaLaNb{sub 3}O{sub 10} micro-particles were synthesized via the solid-state reaction method. The crystal structure and morphology of the polycrystalline samples were investigated by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM) measurements, respectively. The reflectance spectra, photoluminescence (PL) excitation and emission spectra, the decay curves, and the absolute quantum efficiency (QE) of the near-infrared (NIR) emission (910–1100 nm) were measured. Under excitation of UV light, Yb{sup 3+}-doped perovskite shows an intense NIR emission attributed to the {sup 2}F{sub 5/2} → {sup 2}F{sub 7/2} transitions of Yb{sup 3+} ions, which could match maximum spectral response of a Si-based solar cell. This is beneficial for its possible application in an enhancement of the photovoltaic conversion efficiency of solar energy utilization. The efficient energy transfer in Yb{sup 3+}-doped CaLaNb{sub 3}O{sub 10} from NbO{sub 6} groups into Yb{sup 3+} ions was confirmed by the spectra and fluorescent decay measurements. Cooperative energy transfer (CET) was supposed to be the NIR emission mechanism.

Emission spectra of alkali-metal (K,Na,Li)-He exciplexes in cold helium gas

International Nuclear Information System (INIS)

Enomoto, K.; Hirano, K.; Kumakura, M.; Takahashi, Y.; Yabuzaki, T.

2004-01-01

We have observed emission spectra of excimers and exciplexes composed of a light alkali-metal atom in the first excited state and 4 He atoms [K*He n (n=1-6), Na * He n (n=1-4), and Li * He n (n=1,2)] in cryogenic He gas (the temperature 2 K -1 . Differently from exciplexes with heavier alkali-metal atoms, the spectra for the different number of He atoms were well separated, so that their assignment could be made experimentally. Comparing with the spectra of K * He n , we found that the infrared emission spectrum of the K atom excited in liquid He was from K*He 6 . To confirm the assignment, we have also carried out ab initio calculation of adiabatic potential curves and peak positions of the emission spectra of the exciplexes

The use of UV, FT-IR and Raman spectra for the identification of the newest penem analogs: solutions based on mathematic procedure and the density functional theory.

Science.gov (United States)

Cielecka-Piontek, J; Lewandowska, K; Barszcz, B; Paczkowska, M

2013-02-15

The application of ultraviolet, FT-IR and Raman spectra was proposed for identification studies of the newest penem analogs (doripenem, biapenem and faropenem). An identification of the newest penem analogs based on their separation from related substances was achieved after the application of first derivative of direct spectra in ultraviolet which permitted elimination of overlapping effects. A combination of experimental and theoretical studies was performed for analyzing the structure and vibrational spectra (FT-IR and Raman spectra) of doripenem, biapenem and faropenem. The calculations were conducted using the density functional theory with the B3LYP hybrid functional and 6-31G(d,p) basis set. The confirmation of the applicability of the DFT methodology for interpretation of vibrational IR and Raman spectra of the newest penem analogs contributed to determination of changes of vibrations in the area of the most labile bonds. By employing the theoretical approach it was possible to eliminate necessity of using reference standards which - considering the instability of penem analogs - require that correction coefficients are factored in. Copyright © 2012 Elsevier B.V. All rights reserved.

Study of atomic and molecular emission spectra of Sr by laser induced breakdown spectroscopy (LIBS).

Science.gov (United States)

Bhatt, Chet R; Alfarraj, Bader; Ayyalasomayajula, Krishna K; Ghany, Charles; Yueh, Fang Y; Singh, Jagdish P

2015-12-01

Laser Induced Breakdown Spectroscopy (LIBS) is an ideal analytical technique for in situ analysis of elemental composition. We have performed a comparative study of the quantitative and qualitative analysis of atomic and molecular emission from LIBS spectra. In our experiments, a mixture of SrCl2 and Al2O3 in powder form was used as a sample. The atomic emission from Sr and molecular emission from SrCl and SrO observed in LIBS spectra were analyzed. The optimum laser energies, gate delays, and gate widths for selected atomic lines and molecular bands were determined from spectra recorded at various experimental parameters. These optimum experimental conditions were used to collect calibration data, and the calibration curves were used to predict the Sr concentration. Limits of detection (LODs) for selected atomic and molecular emission spectra were determined.

SPITZER IRS SPECTRA OF DEBRIS DISKS IN THE SCORPIUS–CENTAURUS OB ASSOCIATION

Energy Technology Data Exchange (ETDEWEB)

Jang-Condell, Hannah [Department of Physics and Astronomy, University of Wyoming, Laramie, WY 82071 (United States); Chen, Christine H.; Mittal, Tushar; Lisse, Carey M. [Space Telescope Science Institute, 3700 San Martin Dr., Baltimore, MD 21218 (United States); Manoj, P. [Department of Astronomy and Astrophysics, Tata Institute of Fundamental Research, Homi Bhabha Rd., Mumbai 400005 (India); Watson, Dan [Department of Physics and Astronomy, University of Rochester, Rochester, NY 14627 (United States); Nesvold, Erika; Kuchner, Marc [NASA Goddard Space Flight Center, Greenbelt, MD (United States)

2015-08-01

We analyze spectra obtained with the Spitzer Infrared Spectrograph (IRS) of 110 B-, A-, F-, and G-type stars with optically thin infrared excess in the Scorpius–Centaurus OB association. The ages of these stars range from 11 to 17 Myr. We fit the infrared excesses observed in these sources by Spitzer IRS and the Multiband Imaging Photometer for Spitzer (MIPS) to simple dust models according to Mie theory. We find that nearly all of the objects in our study can be fit by one or two belts of dust. Dust around lower mass stars appears to be closer in than around higher mass stars, particularly for the warm dust component in the two-belt systems, suggesting a mass-dependent evolution of debris disks around young stars. For those objects with stellar companions, all dust distances are consistent with truncation of the debris disk by the binary companion. The gaps between several of the two-belt systems can place limits on the planets that might lie between the belts, potentially constraining the mass and locations of planets that may be forming around these stars.

Strong ligand field effects of blue phosphorescent Ir(III) complexes with phenylpyrazole and phosphines.

Science.gov (United States)

Park, Se Won; Ham, Ho Wan; Kim, Young Sik

2012-04-01

In the paper, we describe new Ir complexes for achieving efficient blue phosphorescence. New blue-emitting mixed-ligand Ir complexes comprising one cyclometalating, two phosphines trans to each other such as Ir(dppz)(PPh3)2(H)(L) (Ll= Cl, NCMe+, CN), [dppz = 3,5-Diphenylpyrazole] were synthesized and studied to tune the phosphorescence wavelength to the deep blue region and to enhance the luminescence efficiencies. To gain insight into the factors responsible for the emission color change and the variation of luminescence efficiency, we investigate the electron-withdrawing capabilities of ancillary ligands using DFT and TD-DFT calculations on the ground and excited states of the complexes. To achieve deep blue emission and increase the emission efficiency, (1) we substitute the phenyl group on the 3-position of the pyrazole ring that lowers the triplet energy enough that the quenching channel is not thermally accessible and (2) change the ancillary ligands coordinated to iridium atom to phosphine and cyano groups known as very strong field ligands. Their inclusion in the coordination sphere can increase the HOMO-LUMO gap to achieve the hypsochromic shift in emission color and lower the HOMO and LUMO energy level, which causes a large d-orbital energy splitting and avoids the quenching effect to improve the luminescence efficiency. The maximum emission spectra of Ir(dppz)(PPh3)2(H)(CI) and Ir(dppz)(PPh3)2(H)(CN) were in the ranges of 439, 432 nm, respectively.

Gas phase UV and IR absorption spectra of CxF2x+1CHO (x=1-4)

DEFF Research Database (Denmark)

Hashikawa, Y; Kawasaki, M; Waterland, RL

2004-01-01

The UV and IR spectra of CxF2x+1 CHO (x = 1-4) were investigated using computational and experimental techniques. CxF2x+1CHO (x = 1-4) have broad UV absorption features centered at 300-310 nm. The maximum absorption cross-section increases significantly and shifts slightly to the red with increased...

Discrimination of Chinese Sauce liquor using FT-IR and two-dimensional correlation IR spectroscopy

Science.gov (United States)

Sun, Su-Qin; Li, Chang-Wen; Wei, Ji-Ping; Zhou, Qun; Noda, Isao

2006-11-01

We applied the three-step IR macro-fingerprint identification method to obtain the IR characteristic fingerprints of so-called Chinese Sauce liquor (Moutai liquor and Kinsly liquor) and a counterfeit Moutai. These fingerprints can be used for the identification and discrimination of similar liquor products. The comparison of their conventional IR spectra, as the first step of identification, shows that the primary difference in Sauce liquor is the intensity of characteristic peaks at 1592 and 1225 cm -1. The comparison of the second derivative IR spectra, as the second step of identification, shows that the characteristic absorption in 1400-1800 cm -1 is substantially different. The comparison of 2D-IR correlation spectra, as the third and final step of identification, can discriminate the liquors from another direction. Furthermore, the method was successfully applied to the discrimination of a counterfeit Moutai from the genuine Sauce liquor. The success of the three-step IR macro-fingerprint identification to provide a rapid and effective method for the identification of Chinese liquor suggests the potential extension of this technique to the identification and discrimination of other wine and spirits, as well.

Fiber optic lasers with emission to the region 2-3 μm of IR medium

International Nuclear Information System (INIS)

Anzuelo Sanchez, G.; Osuna Galan, I.; Camas Anzueto, J.; Martinez Rios, A.; Selvas Aguilar, R.

2009-01-01

We present recent advances in laser emission in the 2-2-5 μm mid-IR, using a chalcogenide fiber with low loss and a high Raman gain in the region 2-10 μm. We present a review of fiber lasers operating in 2-3 μm of the mid IR. (Author)

Spontaneous emission spectra from a staggered-array undulator

International Nuclear Information System (INIS)

Shimada, Shigeki; Okada, Kouji; Masuda, Kai; Sobajima, Masaaki; Yoshikawa, Kiyoshi; Ohnishi, Masami; Yamamoto, Yasushi; Toku, Hisayuki

1997-01-01

A staggered-array undulator set inside the superconducting solenoid coils is shown to be able to provide high undulator fields larger than the longitudinal magnetic fields, a small undulator period, easy tunability through the solenoid coil current, and compact and easy fabrication. The overall performance characteristics of this undulator were studied mainly with respect to iron and aluminum disk widths, and spontaneous emission spectra through the numerical calculations. The maximum undulator field is found to be obtained for the ratio of the aluminum disk width to the undulator period of 0.45. The line widths (FWHM) of the spontaneous emission spectra, however, do not show N w -1 dependence on the number of the undulator period N w for practical beams with a Gaussian distribution, compared with for a single electron. The energy spread among various parameters is seen to play an important role in reducing the FWHM with increase of N w . The large tunability of the wavelength is proved to cover 6-10 mm by changing the solenoid magnetic field from 0.4 T to 1.6 T. (author)

Rapid, nondestructive estimation of surface polymer layer thickness using attenuated total reflection fourier transform infrared (ATR FT-IR) spectroscopy and synthetic spectra derived from optical principles.

Science.gov (United States)

Weinstock, B André; Guiney, Linda M; Loose, Christopher

2012-11-01

We have developed a rapid, nondestructive analytical method that estimates the thickness of a surface polymer layer with high precision but unknown accuracy using a single attenuated total reflection Fourier transform infrared (ATR FT-IR) measurement. Because the method is rapid, nondestructive, and requires no sample preparation, it is ideal as a process analytical technique. Prior to implementation, the ATR FT-IR spectrum of the substrate layer pure component and the ATR FT-IR and real refractive index spectra of the surface layer pure component must be known. From these three input spectra a synthetic mid-infrared spectral matrix of surface layers 0 nm to 10,000 nm thick on substrate is created de novo. A minimum statistical distance match between a process sample's ATR FT-IR spectrum and the synthetic spectral matrix provides the thickness of that sample. We show that this method can be used to successfully estimate the thickness of polysulfobetaine surface modification, a hydrated polymeric surface layer covalently bonded onto a polyetherurethane substrate. A database of 1850 sample spectra was examined. Spectrochemical matrix-effect unknowns, such as the nonuniform and molecularly novel polysulfobetaine-polyetherurethane interface, were found to be minimal. A partial least squares regression analysis of the database spectra versus their thicknesses as calculated by the method described yielded an estimate of precision of ±52 nm.

Emission spectra of Rb*Hen exciplexes in a cold 4He gas

International Nuclear Information System (INIS)

Hirano, K.; Enomoto, K.; Kumakura, M.; Takahashi, Y.; Yabuzaki, T.

2003-01-01

We report on the systematic observation of emission spectra of Rb * He n exciplexes (n=1,2,...,6), realized by exciting Rb atoms to the 5 2 P states (Rb * ) in a cold 4 He gas. The observed broad spectral components are assigned to Rb * He n (n=1-6) using theoretical spectra obtained from ab initio potential curves. The dynamics of the exciplex formation is discussed, based on the observed temperature dependence of the spectra. The He gas density dependence of the spectra of Rb * He is understood as a change in the population distribution over the vibrational levels. The present results are compared with our previous work with Cs [K. Enomoto et al., Phys. Rev. A 66, 042505 (2002)], and differences are explained in terms of the difference in the fine-structure splitting. Furthermore, we show the emission spectrum observed after the excitation of Rb in liquid He and conclude that it is the fluorescence from the exciplex Rb * He 6

Qualitative analysis of the rare earth element by simulation of inductively coupled plasma emission spectra

International Nuclear Information System (INIS)

Hashimoto, M.S.; Tobishima, Taeko; Kamitake, Seigo; Yasuda, Kazuo.

1985-01-01

The emission lines for qualitative analysis of rare earth elements by a simulation technique of ICP spectra were proposed. The spectra were simulated by employing a Gaussian (or a Lorentzian at high concentrations) profile. The simulated spectra corresponded quite well with the observed ones. The emission lines were selected so that the interference was as small as possible. The present qualitative analysis is based on a pattern recognition method where observed intensity ratios of the emission lines in each element are compared with those of a single analyte element. The qualitative analysis was performed for twelve standard solutions containing a single rare earth element and for eight standard solutions containing an element other than rare earth elements. The selection of the emission lines and the algorithm of the present qualitative analysis were justified. (author)

Quantitative gas analysis with FT-IR

DEFF Research Database (Denmark)

Bak, J.; Larsen, A.

1995-01-01

Calibration spectra of CO in the 2.38-5100 ppm concentration range (22 spectra) have been measured with a spectral resolution of 4 cm(-1), in the mid-IR (2186-2001 cm(-1)) region, with a Fourier transform infrared (FT-IR) instrument. The multivariate calibration method partial least-squares (PLS1...

RADIO MONITORING OF THE PERIODICALLY VARIABLE IR SOURCE LRLL 54361: NO DIRECT CORRELATION BETWEEN THE RADIO AND IR EMISSIONS

Energy Technology Data Exchange (ETDEWEB)

Forbrich, Jan, E-mail: jan.forbrich@univie.ac.at [University of Vienna, Department of Astrophysics, Türkenschanzstraße 17, A-1180 Vienna (Austria); Rodríguez, Luis F.; Palau, Aina; Zapata, Luis A. [Instituto de Radioastronomía y Astrofísica, UNAM, Apdo. Postal 3-72 (Xangari), 58089 Morelia, Michoacán (Mexico); Muzerolle, James [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States); Gutermuth, Robert A. [Department of Astronomy, University of Massachusetts, Amherst, MA 01003 (United States)

2015-11-20

LRLL 54361 is an infrared source located in the star-forming region IC 348 SW. Remarkably, its infrared luminosity increases by a factor of 10 over roughly one week every 25.34 days. To understand the origin of these remarkable periodic variations, we obtained sensitive 3.3 cm JVLA radio continuum observations of LRLL 54361 and its surroundings in six different epochs: three of them during the IR-on state and three during the IR-off state. The radio source associated with LRLL 54361 remained steady and did not show a correlation with the IR variations. We suggest that the IR is tracing the results of fast (with a timescale of days) pulsed accretion from an unseen binary companion, while the radio traces an ionized outflow with an extent of ∼100 AU that smooths out the variability over a period of the order of a year. The average flux density measured in these 2014 observations, 27 ± 5 μJy, is about a factor of two less than that measured about 1.5 years before, 53 ± 11 μJy, suggesting that variability in the radio is present, but over larger timescales than in the IR. We discuss other sources in the field, in particular two infrared/X-ray stars that show rapidly varying gyrosynchrotron emission.

An assessment of surface emissivity variation effects on plasma uniformity analysis using IR cameras

Science.gov (United States)

Greenhalgh, Abigail; Showers, Melissa; Biewer, Theodore

2017-10-01

The Prototype-Material Plasma Exposure eXperiment (Proto-MPEX) is a linear plasma device operating at Oak Ridge National Laboratory (ORNL). Its purpose is to test plasma source and heating concepts for the planned Material Plasma Exposure eXperiment (MPEX), which has the mission to test the plasma-material interactions under fusion reactor conditions. In this device material targets will be exposed to high heat fluxes (>10 MW/m2). To characterize the heat fluxes to the target a IR thermography system is used taking up to 432 frames per second videos. The data is analyzed to determine the surface temperature on the target in specific regions of interest. The IR analysis has indicated a low level of plasma uniformity; the plasma often deposits more heat to the edge of the plate than the center. An essential parameter for IR temperature calculation is the surface emissivity of the plate (stainless steel). A study has been performed to characterize the variation in the surface emissivity of the plate as its temperature changes and its surface finish is modified by plasma exposure.

Mass loss from OH/IR stars - Models for the infrared emission of circumstellar dust shells

Science.gov (United States)

Justtanont, K.; Tielens, A. G. G. M.

1992-01-01

The IR emission of a sample of 24 OH/IR stars is modeled, and the properties of circumstellar dust and mass-loss rate of the central star are derived. It is shown that for some sources the observations of the far-IR emission is well fitted with a lambda exp -1 law, while some have a steeper index of 1.5. For a few sources, the presence of circumstellar ice grains is inferred from detailed studies of the observed 10-micron feature. Dust mass-loss rates are determined from detailed studies for all the stars in this sample. They range from 6.0 x 10 exp -10 solar mass/yr for an optically visible Mira to 2.2 x 10 exp -6 solar mass/yr for a heavily obscured OH/IR star. These dust mass-loss rates are compared to those calculated from IRAS photometry using 12-, 25-, and 60-micron fluxes. The dust mass-loss rates are also compared to gas mass-loss rates determined from OH and CO observations. For stars with tenuous shells, a dust-to-gas ratio of 0.001 is obtained.

Analysis of Fe species in zeolites by UV-VIS-NIR, IR spectra and voltammetry. Effect of preparation, Fe loading and zeolite type

Czech Academy of Sciences Publication Activity Database

Čapek, Libor; Kreibich, Viktor; Dědeček, Jiří; Grygar, Tomáš; Wichterlová, Blanka; Sobalík, Zdeněk; Martens, J. A.; Brosius, R.; Tokarová, V.

2005-01-01

Roč. 80, 1-3 (2005), s. 279-289 ISSN 1387-1811 R&D Projects: GA MŠk OC D15.20 Grant - others:European Union(XE) G5RD-CT-2001-00595 Institutional research plan: CEZ:AV0Z40400503 Keywords : Fe-zeolites * UV-VIS spectra * IR spectra * voltammetry * Fe complexes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.355, year: 2005

Assisted Interpretation of Laser-Induced Fluorescence Spectra of Egg-Based Binding Media Using Total Emission Fluorescence Spectroscopy

International Nuclear Information System (INIS)

Anglos, D.; Nevin, A.

2006-01-01

Laser-induced fluorescence (LIF) spectroscopy can provide nondestructive, qualitative analysis of protein-based binding media found in artworks. Fluorescence emissions from proteins in egg yolk and egg white are due to auto fluorescent aromatic amino acids as well as other native and age-related fluorophores, but the potential of fluorescence spectroscopy for the differentiation between binding media is dependent on the choice of a suitable excitation wavelength and limited by problems in interpretation. However, a better understanding of emission spectra associated with LIF can be achieved following comparisons with total emission fluorescence spectra where a series of consecutive emission spectra are recorded over a specific range. Results using nanosecond UV laser sources for LIF of egg-based binding media are presented which are rationalised following comparisons with total emission spectra. Specifically, fluorescence is assigned to tryptophan and oxidation products of amino acids; in the case of egg yolk, fatty-acid polymerisation and age-related degradation products account for the formation of fluorophores.

Role of Al coordination in barium phosphate glasses on the emission features of Ho{sup 3+} ion in the visible and IR spectral ranges

Energy Technology Data Exchange (ETDEWEB)

Satyanarayana, T.; Kalpana, T.; Ravi Kumar, V. [Department of Physics, Acharya Nagarjuna University-Nuzvid Campus, Nuzvid-521 201, A.P. (India); Veeraiah, N., E-mail: nvr8@rediffmail.co [Department of Physics, Acharya Nagarjuna University-Nuzvid Campus, Nuzvid-521 201, A.P. (India)

2010-03-15

The glasses of the composition (39-x)BaO-xAl{sub 2}O{sub 3}-60P{sub 2}O{sub 5}:1.0Ho{sub 2}O{sub 3} (in mol%) with x value ranging from 1.0 to 4.0 have been synthesized. The IR spectral studies of these glasses have indicated that there is a gradual transformation of Al{sup 3+} ions from tetrahedral to octahedral with increase in the concentration of Al{sub 2}O{sub 3} up to 3.0 mol%. Optical absorption and fluorescence spectra (in the visible and NIR regions) of these glasses have been recorded at room temperature. The Judd-Ofelt theory could successfully be applied to characterize the absorption and luminescence spectra of Ho{sup 3+} ions in these glasses. From the luminescence spectra, various radiative properties like transition probability A, branching ratio beta{sub r}, the radiative lifetime tau{sub r} and emission cross-section sigma{sup E} for various emission levels of these glasses have been evaluated. The radiative lifetime of the {sup 5}S{sub 2}->{sup 5}I{sub 8} (green emission) transition has also been measured. The variations observed in these parameters have been discussed in the light of varying co-ordinations (tetrahedral and octahedral positions) of Al{sup 3+} ions in the glass network. The influence of hydroxyl groups on the luminescence efficiency of the transition {sup 5}S{sub 2}->{sup 5}I{sub 8} has also been discussed. Finally the optimum concentration of Al{sub 2}O{sub 3} for getting maximum luminescence output has also been identified and reported.

Luminescent sensitization and blue shift emission of Ir(ppy){sub 2}(VPHD) by copolymerization with MMA

Energy Technology Data Exchange (ETDEWEB)

An Baoli, E-mail: blan@staff.shu.edu.cn [Department of Chemistry, College of Science, Shanghai University, Shanghai 200444 (China); Dai Fanzeng; Zhang Yanling; Song Jian; Huang, Xiao-Di [Department of Chemistry, College of Science, Shanghai University, Shanghai 200444 (China); Xu, Jia-Qiang, E-mail: xujiaqiang@shu.edu.cn [Department of Chemistry, College of Science, Shanghai University, Shanghai 200444 (China); State Key Laboratory of Transducer Technology, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050 (China)

2011-08-15

Ir(ppy){sub 2}(VPHD) (ppy=2-phenyl pyridine, VPHD=6-(4-vinylphenyl)-2,4-hexanedione) was copolymerized with methyl methacrylate (MMA). The copolymer had high quantum yield of 52.3{+-}0.5% in dilute ethyl acetate solution, and the yield increased around 45% than that of the iridium monomer. The maximum emission peaks for the copolymers shifted from 515 to 489 nm while the iridium complex content was less than 0.005 mol% in the feed. The blue emission at 489 nm and the green emission at 520 nm were analyzed by Lorenz function. They are attributed to {sup 1}MLCT and {sup 3}MLCT emissions, respectively. - Highlights: > PMMA-Ir(ppy){sub 2}(VPHD) as luminescent material with high yield of 53%. > The blue color emission at 489 nm from {sup 1}MLCT in conformity with Lorenz function. > The quantum yield for the copolymer increases 45% than that of the iridium monomer. > The {sup 3}MLCT Ex. intensity versus the monomer concentration is in conformity with Boltzmann function.

Deposition and characterization of IrOx nanofoils on carbon nanotube templates by reactive magnetron sputtering

International Nuclear Information System (INIS)

Chen, Yi-Min; Cai, Jhen-Hong; Huang, Ying-Sheng; Lee, Kuei-Yi; Tsai, Dah-Shyang; Tiong, Kwong-Kau

2012-01-01

Large surface area IrO x nanofoils (IrO x NF) were deposited on multi-wall carbon nanotube (MWCNT) templates, forming IrO x /MWCNT nanocomposites, by reactive radio frequency magnetron sputtering using Ir metal target. The structural and spectroscopic properties of IrO x NF were characterized. The micrographs of field emission scanning electron microscopy showed the formation of foil-like structure for the as-deposited samples. Transmission electron microscopy analysis revealed the contiguous presence of glassy iridium oxide, iridium metal, and iridium dioxide nanocrystals in the foil. X-ray photoelectron spectroscopy analysis provided the information of the oxidation states and the stoichiometry of IrO x NF. Raman spectra revealed the amorphous-like phase of the as-deposited IrO x NF. The nanofoil structure provided ultra-high surface area for electrical charge storage which made the IrO x /MWCNT nanocomposites as an attractive candidate for the supercapacitor applications.

Spitzer mid-IR spectroscopy of powerful 2Jy and 3CRR radio galaxies. II. AGN power indicators and unification

Energy Technology Data Exchange (ETDEWEB)

Dicken, D. [CEA-Saclay, F-91191 Gif-sur-Yvette (France); Tadhunter, C. [University of Sheffield, Hounsfield Road, Sheffield S3 7RH (United Kingdom); Morganti, R. [ASTRON, P.O. Box 2, 7990 AA Dwingeloo (Netherlands); Axon, D.; Robinson, A.; Magagnoli, M. [Rochester Institute of Technology, 84 Lomb Memorial Drive, Rochester, NY 14623 (United States); Kharb, P. [Indian Institute of Astrophysics, II Block, Koramangala, Bangalore 560034 (India); Ramos Almeida, C. [Instituto de Astrofisica de Canarias (IAC), C/V ia Lactea, s/n, E-38205 La Laguna, Tenerife (Spain); Mingo, B. [Department of Physics and Astronomy, University of Leicester, University Road, Leicester LE1 7RH (United Kingdom); Hardcastle, M. [School of Physics, Astronomy and Mathematics, University of Hertfordshire, College Lane, Hatfield AL10 9AB (United Kingdom); Nesvadba, N. P. H.; Singh, V. [Institut d' Astrophysique Spatiale, CNRS, Université Paris Sud, F-91405 Orsay (France); Kouwenhoven, M. B. N. [Kavli Institute for Astronomy and Astrophysics, Peking University, Yi He Yuan Lu 5, Haidian Qu, Beijing 100871 (China); Rose, M.; Spoon, H. [224 Space Sciences Building, Cornell University, Ithaca, NY 14853 (United States); Inskip, K. J. [Max Planck Institute for Astronomy, Königstuhl 17, D-69117 Heidelberg (Germany); Holt, J., E-mail: daniel.dicken@cea.fr [Leiden Observatory, Leiden University, P.O. Box 9513, 2300 RA Leiden (Netherlands)

2014-06-20

It remains uncertain which continuum and emission line diagnostics best indicate the bolometric powers of active galactic nuclei (AGNs), especially given the attenuation caused by the circumnuclear material and the possible contamination by components related to star formation. Here we use mid-IR spectra along with multiwavelength data to investigate the merit of various diagnostics of AGN radiative power, including the mid-IR [Ne III] λ25.89 μm and [O IV] λ25.89 μm fine-structure lines, the optical [O III] λ5007 forbidden line, and mid-IR 24 μm, 5 GHz radio, and X-ray continuum emission, for complete samples of 46 2Jy radio galaxies (0.05 < z < 0.7) and 17 3CRR FRII radio galaxies (z < 0.1). We find that the mid-IR [O IV] line is the most reliable indicator of AGN power for powerful radio-loud AGNs. By assuming that the [O IV] is emitted isotropically, and comparing the [O III] and 24 μm luminosities of the broad- and narrow-line AGNs in our samples at fixed [O IV] luminosity, we show that the [O III] and 24 μm emission are both mildly attenuated in the narrow-line compared to the broad-line objects by a factor of ≈2. However, despite this attenuation, the [O III] and 24 μm luminosities are better AGN power indicators for our sample than either the 5 GHz radio or the X-ray continuum luminosities. We also detect the mid-IR 9.7 μm silicate feature in the spectra of many objects but not ubiquitously: at least 40% of the sample shows no clear evidence for these features. We conclude that, for the majority of powerful radio galaxies, the mid-IR lines are powered by AGN photoionization.

Effect of low-temperature argon matrices on IR spectra and structure of flexible N-acetylglycine molecules

International Nuclear Information System (INIS)

Stepan'yan, S.G.; Ivanov, A.Yu.; Adamowicz, L.

2016-01-01

The influence of the matrix environment on structure and IR spectra of the N-acetylglycine conformers was studied. Based on the FTIR spectra of N-acetyl-glycine isolated in low temperature argon matrices we determined its conformational composition. The spectra bands of main and two minor conformers of N-acetylglycine were identified in the FTIR spectra. The structure of the observed conformers was stabilized by different intramolecular hydrogen bonds. The Gibbs free energies of the conformers (CCSD(T)/CBS method) were performed and population of the con-formers at 360 K were determined. They were 85.3% for the main conformer and 9.6 and 5.1% for the mi-nor N-acetylglycine conformers. We also determined size and shape of the cavities which were formed by embedding of the N-acetylglycine conformers in argon matrices during deposition. It was found that for the planar main conformer the most energetically preferred cavity was formed by substituting of 7 argon atoms. At the same time, bulky minor conformers were embedded in a cavity formed by substituting of 8 argon atoms. Complexation energies as well as the deformation energies of the argon crystal and conformers of N-acetylglycine were calculated. Also we determined values of the matrix shifts of vibrational frequencies of N-acetylglycine conformers.

Emission spectra from super-critical rippled plasma density profiles illuminated by intense laser pulses

International Nuclear Information System (INIS)

Ondarza R, R.; Boyd, T.J.M.

2000-01-01

High-order harmonic emission from the interaction of intense femtosecond laser pulses with super-critical plasmas characterized by a rippled density profile at the vacuum-plasma interface has been observed from particle-in-cell (PIC) simulations. A plasma simulation box several laser wavelengths in extent was prepared with a rippled density of a fraction of a laser wavelength. Emission spectra at the very initial stage of the interaction were recorded with spectral characteristics dissimilar to those previously reported in the literature. The reflected light spectra were characterized by a strong emission at the plasma line and by a series of harmonics at multiples of the ripple frequency. Harmonic spectra were obtained for different values of the plasma ripple frequency. In all cases the harmonics were emitted at the precise multiple harmonic number of the ripple frequency. Another important feature apparent from the simulations was that the emission peaks appeared to havea complex structure as compared with those for unrippled plasmas. For the cases when the plasma was rippled the peaks that corresponded to the multiples of the rippled density typically showed a double peak for the first few harmonics. The reflected emission plots for the main laser pulse showed strong emission at the plasma frequency and at multiples of that frequency as reported by the authors in the literature. (Author)

Study of aluminum emission spectra in astrophysical plasmas

International Nuclear Information System (INIS)

Jin Zhan; Zhang Jie

2001-01-01

High temperature, high density and strong magnetic fields in plasmas produced by ultra-high intensity and ultrashort laser pulses are similar to the main characteristics of astrophysical plasmas. This makes it possible to simulate come astrophysical processes at laboratories. The author presents the theoretic simulation of aluminum emission spectra in astrophysical plasmas. It can be concluded that using laser produced plasmas, the authors can obtain rich information on astrophysical spectroscopy, which is unobservable for astronomer

Electron-electron correlation, resonant photoemission and X-ray emission spectra

International Nuclear Information System (INIS)

Parlebas, J.C.; Kotani, Akio; Tanaka, Satoshi.

1991-01-01

In this short review paper we essentially focus on the high energy spectroscopies which involve second order quantum processes, i.e., resonance photoemission, Auger and X-ray emission spectroscopies, denoted respectively by RXPS, AES and XES. First, we summarize the main 3p-RXPS and AES results obtained in Cu and Ni metals; especially we recall that the satellite near the 3p-threshold in the spectra, which arises from a d-hole pair bound state, needs a careful treatment of the electron-electron correlation. Then we analyze the RXPS spectra in a few Ce compounds (CeO 2 , Ce 2 O 3 and CeF 3 ) involving 3d or 4d core levels and we interpret the spectra consistently with the other spectroscopies, such as core XPS and XAS which are first order quantum processes. Finally within the same one-impurity model and basically with the same sets of parameters, we review a theory for the Ce 5p→3d XES, as well as for the corresponding RXES, where (1) the incident X-ray is tuned to resonate with the 3d→4f transition and (2) the X-ray emission due to the 5p→3d transition is actually observed. The paper ends with a general discussion. (author) 77 refs

Complementary online aerosol mass spectrometry and offline FT-IR spectroscopy measurements: Prospects and challenges for the analysis of anthropogenic aerosol particle emissions

Science.gov (United States)

Faber, Peter; Drewnick, Frank; Bierl, Reinhard; Borrmann, Stephan

2017-10-01

The aerosol mass spectrometer (AMS) is well established in investigating highly time-resolved dynamics of submicron aerosol chemical composition including organic aerosol (OA). However, interpretation of mass spectra on molecular level is limited due to strong fragmentation of organic substances and potential reactions inside the AMS ion chamber. Results from complementary filter-based FT-IR absorption measurements were used to explain features in high-resolution AMS mass spectra of different types of OA (e.g. cooking OA, cigarette smoking OA, wood burning OA). Using this approach some AMS fragment ions were validated in this study as appropriate and rather specific markers for a certain class of organic compounds for all particle types under investigation. These markers can therefore be used to get deeper insights in the chemical composition of OA based on AMS mass spectra in upcoming studies. However, the specificity of other fragment ions such as C2H4O2+ (m/z 60.02114) remains ambiguous. In such cases, complementary FT-IR measurements allow the interpretation of highly time-resolved AMS mass spectra at the level of molecular functional groups. Furthermore, this study discusses the challenges in reducing inorganic interferences (e.g. from water and ammonium salts) in FT-IR spectra of atmospheric aerosols to decrease spectral uncertainties for better comparisons and, thus, to get more robust results.

LO-TO splittings, effective charges and interactions in electro-optic meta-nitroaniline crystal as studied by polarized IR reflection and transmission spectra

Science.gov (United States)

Szostak, M. M.; Le Calvé, N.; Romain, F.; Pasquier, B.

1994-10-01

The polarized IR reflection spectra of the meta-nitroaniline ( m-NA) single crystal along the a, b and c crystallographic axes as well as the b and c polarized transmission spectra have been measured in the 100-400 cm -1 region. The LO-TO splitting values have been calculated from the reflection spectra by fitting them with the four parameter dielectric function. The dipole moment derivatives, relevant to dynamic effective charges, of the vibrations have also been calculated and used to check the applicability of the oriented gas model (OGM) to reflection spectra. The discrepancies from the OGM have been discussed in terms of vibronic couplings, weak hydrogen bondings (HB) and intramolecular charge transfer.

Fluorescence of Bacteria, Pollens, and Naturally Occurring Airborne Particles: Excitation/Emission Spectra

National Research Council Canada - National Science Library

Hill, Steven C; Mayo, Michael W; Chang, Richard K

2009-01-01

The fluorescence intensity as a function of excitation and emission wavelengths (EEM spectra) was measured for different species of bacteria, biochemical constituents of cells, pollens, and vegetation...

Lifetime-vibrational interference effects in resonantly excited x-ray emission spectra of CO

Energy Technology Data Exchange (ETDEWEB)

Skytt, P.; Glans, P.; Gunnelin, K. [Uppsala Univ. (Sweden)] [and others

1997-04-01

The parity selection rule for resonant X-ray emission as demonstrated for O{sub 2} and N{sub 2} can be seen as an effect of interference between coherently excited degenerate localized core states. One system where the core state degeneracy is not exact but somewhat lifted was previously studied at ALS, namely the resonant X-ray emission of amino-substituted benzene (aniline). It was shown that the X-ray fluorescence spectrum resulting from excitation of the C1s at the site of the {open_quotes}aminocarbon{close_quotes} could be described in a picture separating the excitation and the emission processes, whereas the spectrum corresponding to the quasi-degenerate carbons could not. Thus, in this case it was necessary to take interference effects between the quasi-degenerate intermediate core excited states into account in order to obtain agreement between calculations and experiment. The different vibrational levels of core excited states in molecules have energy splittings which are of the same order of magnitude as the natural lifetime broadening of core excitations in the soft X-ray range. Therefore, lifetime-vibrational interference effects are likely to appear and influence the band shapes in resonant X-ray emission spectra. Lifetime-vibrational interference has been studied in non-resonant X-ray emission, and in Auger spectra. In this report the authors discuss results of selectively excited soft X-ray fluorescence spectra of molecules, where they focus on lifetime-interference effects appearing in the band shapes.

Nonclassical polarization effects in fluorescence emission spectra from microdroplets

Science.gov (United States)

Arnold, S.; Goddard, N. L.; Hill, S. C.

1999-12-01

We report a pronounced nonclassical polarization effect on the shape of fluorescence emission spectra from isolated microdroplets containing a dilute solution of soluble fluors or a dilute layer of surfactant fluors. We see different spectral shapes for 90° scattering when comparing between IVV, IVH, IHH, IHV. However, we measure the largest difference in spectral shape in the surfactant case, with the incident polarization directed toward the detector (IHV vs IHH). Imaging reveals that the emission in this case principally arises from two distinct regions near the surface of the droplet, which are diametrically opposed and along the axis of the incident laser beam. The effect appears to be the direct result of coupling between molecular emission moments and electromagnetic modes of the droplet. It is not the molecule which radiates but the molecule microvessel. Directional emission is sensitive to the polarization of the electromagnetic mode which is stimulated by the coupling.

Theoretical study of IR and photoelectron spectra of small gallium-arsenide clusters

Energy Technology Data Exchange (ETDEWEB)

Pouchan, Claude; Marchal, Rémi; Hayashi, Shinsuke [Université de Pau et des Pays de l' Adour, IPREM/ECP, UMR CNRS 5254 (France)

2015-01-22

Relative stabilities of small Ga{sub n}As{sub m} clusters, as well as their structural electronic and vibrational properties, were computed and analysed using a CCSD(T) reference method since experimental data in this area are sparse or unknown. With the aim of investigating larger clusters, we explored several DFT functionals and basis sets able to mimic the reliable CCSD(T) approach. Among them, the PBE0/SBKJC+sp,d appears as the most efficient to describe the structural and vibrational properties since average differences of about 0.042Å and 5.1cm{sup −1} were obtained for bond lengths and fundamental vibrational frequencies, respectively for the first small clusters [1] of the series found from our GSAM method [2]. As further test, this model is used in order to investigate and revisit an experimental IR spectrum of Ga{sub n}As{sub m} mixture previously published by Li et al. [3]. More complicated is the difficulty which arises in the electronic description due to the presence of numerous low lying electronic states nearly degenerated to correctly describe the electronic structure. The case of Ga{sub 2}As will be discussed and the photoelectron spectra of the Ga{sub 2}As anion reanalyzed on the ground of our calculations [4] comparatively to the experimental spectra obtained by Neumark and co-workers [5].

Spitzer/IRS Observations Of Multiple Main-Belt And Binary Near-Earth Asteroids

Science.gov (United States)

Enriquez, J. Emilio; Marchis, F.; Emery, J. P.; Im, S.

2010-10-01

Since the discovery of Ida's companion in 1993, 195 companions of asteroids have been discovered. To understand the formation process of these interesting bodies, their physical properties such as their bulk density, size, shape, and surface roughness need to be determined. During the Spitzer Cycle-4, we obtained IRS thermal emission spectra (5-42 um) of 23 known binary systems. The majority of asteroids are from the main-belt (16), while the rest are NEOs (7). After extracting the thermal spectra, we used a modified Standard Thermal Model (STM) to calculate their equivalent diameter (from 0.8 km to 237 km), their albedo (from 0.04 for C-type to 0.394 for a V-type) and their beaming factor related to the surface roughness and thermal inertia. We derive their emissivity spectra, which is useful to detect silicate features. Combining these measurements with 3D-models of these multiple asteroid systems obtained by lightcurve inversion, we should be able to derive an accurate estimate of their bulk-density and contrast them with their taxonomic classes. Preliminary studies by Marchis et al. (2008)1, suggested a relationship between bulk density and the taxonomic class of asteroids, which varies from 0.9 g/cc for C-complex to 2.4 g/cc for S-complex asteroids. The National Science Foundation supported this research under award number AAG-0807468. It was conducted with the Spitzer space telescope, which is operated by JPL under a contract with NASA. 1 Marchis et al. , 2008, "Mid-infrared Spectra of Binary Asteroids With Spitzer/IRS", 40th DPS Meeting, Bulletin of the American Astronomical Society, 40, 508

Vibrational spectra (FT-IR, FT-Raman), frontier molecular orbital, first hyperpolarizability, NBO analysis and thermodynamics properties of Piroxicam by HF and DFT methods

Science.gov (United States)

Suresh, S.; Gunasekaran, S.; Srinivasan, S.

2015-03-01

The solid phase FT-IR and FT-Raman spectra of 4-Hydroxy-2-methyl-N-(2-pyridinyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide (Piroxicam) have been recorded in the region 4000-400 and 4000-100 cm-1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of piroxicam in the ground state have been calculated by Hartree-Fock (HF) and density functional theory (DFT) methods using 6-311++G(d,p) basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimental obtained by FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of the title compound has been made on the basis of the calculated potential energy distribution (PED). The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MESP) are also performed. The linear polarizability (α) and the first order hyper polarizability (β) values of the title compound have been computed. The molecular stability arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

Mars atmosphere studies with the SPICAM IR emission phase function observations

Science.gov (United States)

Trokhimovskiy, Alexander; Fedorova, Anna; Montmessin, Franck; Korablev, Oleg; Bertaux, Jean-Loup

Emission Phase Function (EPF) observations is a powerful tool for characterization of atmosphere and surface. EPF sequence provides the extensive coverage of scattering angles above the targeted surface location which allow to separate the surface and aerosol scattering, study a vertical distribution of minor species and aerosol properties. SPICAM IR instrument on Mars Express mission provides continuous atmospheric observations in near IR (1-1.7 mu) in nadir and limb starting from 2004. For the first years of SPICAM operation only a very limited number of EPFs was performed. But from the mid 2013 (Ls=225, MY31) SPICAM EPF observations become rather regular. Based on the multiple-scattering radiative transfer model SHDOM, we analyze equivalent depths of carbon dioxide (1,43 mu) and water vapour (1,38 mu) absorption bands and their dependence on airmass during observation sequence to get aerosol optical depths and properties. The derived seasonal dust opacities from near IR can be used to retrieve the size distribution from comparison with simultaneous results of other instruments in different spectral ranges. Moreover, the EPF observations of water vapour band allow to access poorly known H2O vertical distribution for different season and locations.

Physical aspects of electron emission spectra shape for ferroelectrics-electrets

International Nuclear Information System (INIS)

Kolesnikov, V.V.; Kozakov, A.T.

2002-01-01

One introduces a theoretical approach establishing a link between the peculiarities of spectrum of electron emission from ferroelectrics-electrets and the behavior of potential at a specimen surface. From these points of view one analyzes physical nature of the key peculiarities in the experimental spectra. One points out strong effect of electret charge relaxation on their shape due to bifurcation (branching) of peculiarities in a spectrum. A complex shape of spectrum of electron emission from ferroelectrics-electrets results from peculiarities of distribution of electrical field and polarization along their surface [ru

FT-IR emissivity measurements of Nb melt using an electrostatic levitation furnace

International Nuclear Information System (INIS)

Sakata, K.; Watanabe, Y.; Okada, J.T.; Kumar, M.V.; Paradis, P.-F.; Ishikawa, T.

2015-01-01

Highlights: • Since molten Nb has a high melting point, its thermal properties were measured using FT-IR combined with an electrostatic levitator. • The measured ε_T of molten Nb at the melting temperature in this study was 0.29, and the C_p was calculated as 41.9 J ⋅ mol"−"1 ⋅ K"−"1. - Abstract: Total hemispherical emissivity (ε_T) and constant pressure heat capacity (C_p) of molten Nb, which has a high melting point, was measured using FT-IR combined with an electrostatic levitator. In order to heat the sample to temperatures higher than 2000 °C and avoid chemical reactions between the sample and a crucible, a containerless method was needed. By applying these methods, the measured ε_T of molten Nb at the melting temperature was 0.29, and the C_p was calculated as 41.9 J ⋅ mol"−"1 ⋅ K"−"1. Both data showed good agreement with the literature values. In addition, the result was compared with the Drude model and the difference of emissivity between Zr and Nb was discussed.

Experimental and theoretical studies on IR, Raman, and UV-Vis spectra of quinoline-7-carboxaldehyde.

Science.gov (United States)

Kumru, M; Küçük, V; Kocademir, M; Alfanda, H M; Altun, A; Sarı, L

2015-01-05

Spectroscopic properties of quinoline-7-carboxaldehyde (Q7C) have been studied in detail both experimentally and theoretically. The FT-IR (4000-50 cm(-1)), FT-Raman (4000-50 cm(-1)), dispersive-Raman (3500-50 cm(-1)), and UV-Vis (200-400 nm) spectra of Q7C were recorded at room temperature (25 °C). Geometry parameters, potential energy surface about CCH(O) bond, harmonic vibrational frequencies, IR and Raman intensities, UV-Vis spectrum, and thermodynamic characteristics (at 298.15K) of Q7C were computed at Hartree-Fock (HF) and density functional B3LYP levels employing the 6-311++G(d,p) basis set. Frontier molecular orbitals, molecular electrostatic potential, and Mulliken charge analyses of Q7C have also been performed. Q7C has two stable conformers that are energetically very close to each other with slight preference to the conformer that has oxygen atom of the aldehyde away from the nitrogen atom of the quinoline. Copyright © 2014 Elsevier B.V. All rights reserved.

OH/IR stars in the Galaxy

International Nuclear Information System (INIS)

Baud, B.

1978-01-01

Radio astronomical observations leading to the discovery of 71 OH/IR sources are described in this thesis. These OH/IR sources are characterized by their double peaked OH emission profile at a wavelength of 18 cm and by their strong IR infrared emission. An analysis of the distribution and radial velocities of a number of previously known and new OH/IR sources was performed. The parameter ΔV (the velocity separation between two emission peaks of the 18 cm line profile) was found to be a good criterion for a population classification with respect to stellar age

Emission line spectra of Herbig-Haro objects

International Nuclear Information System (INIS)

Brugel, E.W.; Boehm, K.H.; Mannery, E.

1981-01-01

Spectrophotometric data have been obtained for 12 Herbig-Haro nebulae with the multichannel spectrometer on the Mt. Palomar 5.08 m telescope and with the image intensified dissector scanner on the Kitt Peak 2.13 m telescope. Optical emission line fluxes are presented for the following Herbig-Haro objects: H-H 1 (NW), H-H 1 (SE), H-H 2A, H-H 2G, H-H 2H, H-H 3, H-H 7, H-H 11, H-H 24A, H-H 30, H-H 32, and H-H 40. Values for the electron temperature and electron density have been determined for 10 of these condensations. Significant inhomogeneities in the line-forming regions of these H-H objects are indicated by the derived N/sub e/-T/sub e/ diagrams. Empirical two-component density models have been constructed to interpret the emission line spectra of the five brightest condensations. Slightly less satisfactory homogeneous models are presented for the remaining five objects

Emissive spectra of shock-heated argon

International Nuclear Information System (INIS)

Tang Jingyou; Gu Yan; Peng Qixian; Bai Yulin; Li Ping

2003-01-01

To study the radiant properties of argon under weak shock compression, an aluminum target filled with gaseous argon at ambient states was impacted by a tungsten alloy projectile which was launched from a two-stage light gun to 2.00 km/s. The radiant signals of single shock-compressed argon were recorded by a six-channel pyrometer and oscilloscopes, which varied with time linearly for the five channels from 405 nm to 700 nm and exponentially for the channel 800 nm, and the corresponding velocity of shock wave was determined to be 4.10 ± 0.09 km/s. By the present experiment, it has been shown that the absorbability of the shock-heated argon is low for visual light and the optical depths of argon gas turn from thin to thick as wavelengths gradually increase. The time-resolved spectra in the rising-front of the radiant signal in the re-shocked argon were recorded by means of an OMA, and strong emissive spectrum bands near 450 nm light-wave length but no linear spectrum were found. The emissive spectrum properties of shock-compression argon were qualitatively explained by the state parameters and ionization degree

EVIDENCE FOR SECONDARY EMISSION AS THE ORIGIN OF HARD SPECTRA IN TeV BLAZARS

International Nuclear Information System (INIS)

Zheng, Y. G.; Kang, T.

2013-01-01

We develop a model for the possible origin of hard, very high energy (VHE) spectra from a distant blazar. In the model, both the primary photons produced in the source and secondary photons produced outside it contribute to the observed high-energy γ-ray emission. That is, the primary photons are produced through the synchrotron self-Compton process, and the secondary photons are produced through high-energy proton interactions with background photons along the line of sight. We apply the model to a characteristic case of VHE γ-ray emission in the distant blazar 1ES 1101-232. Assuming suitable electron and proton spectra, we obtain excellent fits to the observed spectra of this blazar. This indicated that the surprisingly low attenuation of the high-energy γ-rays, especially the shape of the VHE γ-ray tail of the observed spectra, can be explained by secondary γ-rays produced in interactions of cosmic-ray protons with background photons in intergalactic space.

On the use of spectra from portable Raman and ATR-IR instruments in synthesis route attribution of a chemical warfare agent by multivariate modeling.

Science.gov (United States)

Wiktelius, Daniel; Ahlinder, Linnea; Larsson, Andreas; Höjer Holmgren, Karin; Norlin, Rikard; Andersson, Per Ola

2018-08-15

Collecting data under field conditions for forensic investigations of chemical warfare agents calls for the use of portable instruments. In this study, a set of aged, crude preparations of sulfur mustard were characterized spectroscopically without any sample preparation using handheld Raman and portable IR instruments. The spectral data was used to construct Random Forest multivariate models for the attribution of test set samples to the synthetic method used for their production. Colored and fluorescent samples were included in the study, which made Raman spectroscopy challenging although fluorescence was diminished by using an excitation wavelength of 1064 nm. The predictive power of models constructed with IR or Raman data alone, as well as with combined data was investigated. Both techniques gave useful data for attribution. Model performance was enhanced when Raman and IR spectra were combined, allowing correct classification of 19/23 (83%) of test set spectra. The results demonstrate that data obtained with spectroscopy instruments amenable for field deployment can be useful in forensic studies of chemical warfare agents. Copyright © 2018 Elsevier B.V. All rights reserved.

Emission spectra of dimethoxybenzenes by controlled electron impact

International Nuclear Information System (INIS)

Ogawa, Teiichiro; Imasaka, Totaro; Toyoda, Minoru; Tsuji, Masaharu; Ishibashi, Nobuhiko

1975-01-01

The emission spectra of o-, m-, and p-dimethoxybenzenes under controlled electron impact excitation (200 eV) were measured in the 220 - 450 nm region at very low pressures. The photoemissions of the excited parent species and such fragment species as H, CH, CO, and CO + were observed and assigned. The relative intensities of the photoemissions of the parent species were compared with those of the fluorescence spectra (photoexcitation) in an n-hexane solution. The excited parent species, H, and CH were concluded to be produced in one-electron processes; however, the CO + species were assumed to be produced in both one- and two-electron processes, and the relative contributions are evaluated. It was concluded that the rate of the predissociation of o-dimethoxybenzene was faster than those of the other two isomers, and the observed characteristics of o-dimethoxybenzene had something to do with this faster rate. (auth.)

Library search with regular reflectance IR spectra

International Nuclear Information System (INIS)

Staat, H.; Korte, E.H.; Lampen, P.

1989-01-01

Characterisation in situ for coatings and other surface layers is generally favourable, but a prerequisite for precious items such as art objects. In infrared spectroscopy only reflection techniques are applicable here. However for attenuated total reflection (ATR) it is difficult to obtain the necessary optical contact of the crystal with the sample, when the latter is not perfectly plane or flexible. The measurement of diffuse reflectance demands a scattering sample and usually the reflectance is very poor. Therefore in most cases one is left with regular reflectance. Such spectra consist of dispersion-like feature instead of bands impeding their interpretation in the way the analyst is used to. Furthermore for computer search in common spectral libraries compiled from transmittance or absorbance spectra a transformation of the reflectance spectra is needed. The correct conversion is based on the Kramers-Kronig transformation. This somewhat time - consuming procedure can be speeded up by using appropriate approximations. A coarser conversion may be obtained from the first derivative of the reflectance spectrum which resembles the second derivative of a transmittance spectrum. The resulting distorted spectra can still be used successfully for the search in peak table libraries. Experiences with both transformations are presented. (author)

FT-IR, FT-Raman and UV-visible spectra of potassium 3-furoyltrifluoroborate salt

Science.gov (United States)

Iramain, Maximiliano A.; Davies, Lilian; Brandán, Silvia Antonia

2018-04-01

The potassium 3-furoyltrifluoroborate salt has been experimentally characterized by means of FT-IR, FT-Raman and UV-Visible spectroscopies. Here, the predicted FT-IR, FT-Raman and UV-visible spectra by using theoretical B3LYP/6-31G* and 6-311++G** calculations show very good correlations with the corresponding experimental ones. The solvation energies were predicted by using both levels of calculations. The NBO analyses reveal the high stability of the salt by using the B3LYP/6-31G* level of theory while the AIM studies evidence the ionic characteristics of the salt in both media. The strong blue colour observed on the K atom by using the molecular electrostatic potential mapped suggests that this region act as typical electrophilic site. The gap values have revealed that the salt in gas phase is more reactive than in solution, as was reported in the literature while, the F13⋯H6 interaction together with the Ksbnd O bond observed by the studies of their charges could probably modulate the reactivities of this salt in aqueous solution. The force fields were computed with the SQMFF methodology and the Molvib program to perform the complete vibrational analysis. Then, the 39 vibration normal modes classified as 26 A'+ 13 A″ were completely assigned and their force constants are also reported.

THE ULTRAVIOLET-TO-MID-INFRARED SPECTRAL ENERGY DISTRIBUTION OF WEAK EMISSION LINE QUASARS

International Nuclear Information System (INIS)

Lane, Ryan A.; Shemmer, Ohad; Diamond-Stanic, Aleksandar M.; Fan Xiaohui; Anderson, Scott F.; Brandt, W. N.; Schneider, Donald P.; Plotkin, Richard M.; Richards, Gordon T.; Strauss, Michael A.

2011-01-01

We present Spitzer Space Telescope photometry of 18 Sloan Digital Sky Survey (SDSS) quasars at 2.7 ≤ z ≤ 5.9 which have weak or undetectable high-ionization emission lines in their rest-frame ultraviolet (UV) spectra (hereafter weak-lined quasars, or WLQs). The Spitzer data are combined with SDSS spectra and ground-based, near-infrared (IR) photometry of these sources to produce a large inventory of spectral energy distributions (SEDs) of WLQs across the rest-frame ∼0.1-5 μm spectral band. The SEDs of our sources are inconsistent with those of BL Lacertae objects which are dominated by synchrotron emission due to a jet aligned close to our line of sight, but are consistent with the SED of ordinary quasars with similar luminosities and redshifts that exhibit a near-to-mid-IR 'bump', characteristic of hot dust emission. This indicates that broad emission lines in WLQs are intrinsically weak, rather than suffering continuum dilution from a jet, and that such sources cannot be selected efficiently from traditional photometric surveys.

THE ULTRAVIOLET-TO-MID-INFRARED SPECTRAL ENERGY DISTRIBUTION OF WEAK EMISSION LINE QUASARS

Energy Technology Data Exchange (ETDEWEB)

Lane, Ryan A.; Shemmer, Ohad [Department of Physics, University of North Texas, Denton, TX 76203 (United States); Diamond-Stanic, Aleksandar M. [Center for Astrophysics and Space Sciences, University of California, San Diego, La Jolla, CA 92093 (United States); Fan Xiaohui [Steward Observatory, University of Arizona, 933 North Cherry Avenue, Tucson, AZ 85721 (United States); Anderson, Scott F. [Department of Astronomy, University of Washington, Box 351580, Seattle, WA 98195 (United States); Brandt, W. N.; Schneider, Donald P. [Department of Astronomy and Astrophysics, The Pennsylvania State University, University Park, PA 16802 (United States); Plotkin, Richard M. [Astronomical Institute ' Anton Pannekoek' , University of Amsterdam, Science Park 904, NL-1098 XH Amsterdam (Netherlands); Richards, Gordon T. [Department of Physics, Drexel University, 3141 Chestnut Street, Philadelphia, PA 19104 (United States); Strauss, Michael A., E-mail: RyanLane@my.unt.edu, E-mail: ohad@unt.edu [Princeton University Observatory, Peyton Hall, Princeton, NJ 08544 (United States)

2011-12-20

We present Spitzer Space Telescope photometry of 18 Sloan Digital Sky Survey (SDSS) quasars at 2.7 {<=} z {<=} 5.9 which have weak or undetectable high-ionization emission lines in their rest-frame ultraviolet (UV) spectra (hereafter weak-lined quasars, or WLQs). The Spitzer data are combined with SDSS spectra and ground-based, near-infrared (IR) photometry of these sources to produce a large inventory of spectral energy distributions (SEDs) of WLQs across the rest-frame {approx}0.1-5 {mu}m spectral band. The SEDs of our sources are inconsistent with those of BL Lacertae objects which are dominated by synchrotron emission due to a jet aligned close to our line of sight, but are consistent with the SED of ordinary quasars with similar luminosities and redshifts that exhibit a near-to-mid-IR 'bump', characteristic of hot dust emission. This indicates that broad emission lines in WLQs are intrinsically weak, rather than suffering continuum dilution from a jet, and that such sources cannot be selected efficiently from traditional photometric surveys.

Theoretically predicted soft x-ray emission and absorption spectra of graphitic-structured BC2N

Science.gov (United States)

Muramatsu, Yasuji

Theoretical B K, C K and N K x-ray emission/absorption spectra of three possible graphitic-structured BC2N clusters are predicted based on the B2p-, C2p-, and N2p- density-of-states (DOS) calculated by discrete variational (DV)-X[alpha] molecular orbital calculations. Several prominent differences in DOS spectral features among BC2Ns, h-BN, and graphite are confirmed from comparison of calculated B2p-, C2p-, and N2p-DOS spectra. These variations in the spectra allow BC2N structures to be positively identified by high-resolution x-ray emission/absorption spectroscopy in the B K, C K, and N K regions.

THE NASA AMES POLYCYCLIC AROMATIC HYDROCARBON INFRARED SPECTROSCOPIC DATABASE: THE COMPUTED SPECTRA

International Nuclear Information System (INIS)

Bauschlicher, C. W.; Ricca, A.; Boersma, C.; Mattioda, A. L.; Cami, J.; Peeters, E.; Allamandola, L. J.; Sanchez de Armas, F.; Puerta Saborido, G.; Hudgins, D. M.

2010-01-01

The astronomical emission features, formerly known as the unidentified infrared bands, are now commonly ascribed to polycyclic aromatic hydrocarbons (PAHs). The laboratory experiments and computational modeling done at the NASA Ames Research Center to create a collection of PAH IR spectra relevant to test and refine the PAH hypothesis have been assembled into a spectroscopic database. This database now contains over 800 PAH spectra spanning 2-2000 μm (5000-5 cm -1 ). These data are now available on the World Wide Web at www.astrochem.org/pahdb. This paper presents an overview of the computational spectra in the database and the tools developed to analyze and interpret astronomical spectra using the database. A description of the online and offline user tools available on the Web site is also presented.

A Spectral Library of Emissivity Spectra for MERTIS on BepiColombo

Science.gov (United States)

Maturilli, A.; Helbert, J.; Varatharajan, I.; D'Amore, M.; Hiesinger, H.

2018-05-01

At PSL we measured emissivity spectra in vacuum for a suite of Mercury surface analogues for temperatures from 100°C to >400°C. The spectral library is completed by reflectance on samples fresh and post-heating (0.2 to 200 µm spectral range).

Photoluminescence emission spectra of Makrofol® DE 1-1 upon irradiation with ultraviolet radiation

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M. El Ghazaly

Full Text Available Photoluminescence (PL emission spectra of Makrofol® DE 1-1 (bisphenol-A based polycarbonate upon irradiation with ultraviolet radiation of different wavelengths were investigated. The absorption-and attenuation coefficient measurements revealed that the Makrofol® DE 1-1 is characterized by high absorbance in the energy range 6.53–4.43 eV but for a lower energy than 4.43 eV, it is approximately transparent. Makrofol® DE 1-1 samples were irradiated with ultraviolet radiation of wavelength in the range from 250 (4.28 eV to 400 (3.10 eV nm in step of 10 nm and the corresponding photoluminescence (PL emission spectra were measured with a spectrofluorometer. It is found that the integrated counts and the peak height of the photoluminescence emission (PL bands are strongly correlated with the ultraviolet radiation wavelength. They are increased at the ultraviolet radiation wavelength 280 nm and have maximum at 290 nm, thereafter they decrease and diminish at 360 nm of ultraviolet wavelength. The position of the PL emission band peak was red shifted starting from 300 nm, which increased with the increase the ultraviolet radiation wavelength. The PL bandwidth increases linearly with the increase of the ultraviolet radiation wavelength. When Makrofol® DE 1-1 is irradiated with ultraviolet radiation of short wavelength (UVC, the photoluminescence emission spectra peaks also occur in the UVC but of a relatively longer wavelength. The current new findings should be considered carefully when using Makrofol® DE 1-1 in medical applications related to ultraviolet radiation. Keywords: Photoluminescence spectra, Makrofol® DE 1-1, UV–vis spectrophotometry, Attenuation coefficient, Ultraviolet radiation

Förster resonance energy transfer, absorption and emission spectra in multichromophoric systems. III. Exact stochastic path integral evaluation.

Science.gov (United States)

Moix, Jeremy M; Ma, Jian; Cao, Jianshu

2015-03-07

A numerically exact path integral treatment of the absorption and emission spectra of open quantum systems is presented that requires only the straightforward solution of a stochastic differential equation. The approach converges rapidly enabling the calculation of spectra of large excitonic systems across the complete range of system parameters and for arbitrary bath spectral densities. With the numerically exact absorption and emission operators, one can also immediately compute energy transfer rates using the multi-chromophoric Förster resonant energy transfer formalism. Benchmark calculations on the emission spectra of two level systems are presented demonstrating the efficacy of the stochastic approach. This is followed by calculations of the energy transfer rates between two weakly coupled dimer systems as a function of temperature and system-bath coupling strength. It is shown that the recently developed hybrid cumulant expansion (see Paper II) is the only perturbative method capable of generating uniformly reliable energy transfer rates and emission spectra across a broad range of system parameters.

Spectra of matrix isolated metal atoms and clusters

International Nuclear Information System (INIS)

Meyer, B.

1977-01-01

The matrix isolation spectra of all of the 40 presently known atomic metal species show strong matrix effects. The transition energies are increased, and the bands are broad and exhibit splitting of sublevels which are degenerate in the gas phase. Several models have been proposed for splitting of levels, but basic effects are not yet understood, and spectra cannot be predicted, yet it is possible to correlate gas phase and matrix in many of the systems. Selective production of diatomics and clusters via thermal and optical annealing of atomic species can be monitored by optical spectra, but yields spectroscopically complex systems which, however, especially in the case of transition metals, can be used as precursors in novel chemical reactions. A combination of absorption, emission, ir, Raman, ESR, and other methods is now quickly yielding data which will help correlate the increasing wealth of existing data. 55 references, 6 figures

Visualizing Infrared (IR) Spectroscopy with Computer Animation

Science.gov (United States)

Abrams, Charles B.; Fine, Leonard W.

1996-01-01

IR Tutor, an interactive, animated infrared (IR) spectroscopy tutorial has been developed for Macintosh and IBM-compatible computers. Using unique color animation, complicated vibrational modes can be introduced to beginning students. Rules governing the appearance of IR absorption bands become obvious because the vibrational modes can be visualized. Each peak in the IR spectrum is highlighted, and the animation of the corresponding normal mode can be shown. Students can study each spectrum stepwise, or click on any individual peak to see its assignment. Important regions of each spectrum can be expanded and spectra can be overlaid for comparison. An introduction to the theory of IR spectroscopy is included, making the program a complete instructional package. Our own success in using this software for teaching and research in both academic and industrial environments will be described. IR Tutor consists of three sections: (1) The 'Introduction' is a review of basic principles of spectroscopy. (2) 'Theory' begins with the classical model of a simple diatomic molecule and is expanded to include larger molecules by introducing normal modes and group frequencies. (3) 'Interpretation' is the heart of the tutorial. Thirteen IR spectra are analyzed in detail, covering the most important functional groups. This section features color animation of each normal mode, full interactivity, overlay of related spectra, and expansion of important regions. This section can also be used as a reference.

Measurement of the Shape of the Optical-IR Spectrum of Prompt Emission from Gamma-Ray Bursts

Science.gov (United States)

Grossan, Bruce; Kistaubayev, M.; Smoot, G.; Scherr, L.

2017-06-01

While the afterglow phase of gamma-ray bursts (GRBs) has been extensively measured, detections of prompt emission (i.e. during bright X-gamma emission) are more limited. Some prompt optical measurements are regularly made, but these are typically in a single wide band, with limited time resolution, and no measurement of spectral shape. Some models predict a synchrotron self-absorption spectral break somewhere in the IR-optical region. Measurement of the absorption frequency would give extensive information on each burst, including the electron Lorentz factor, the radius of emission, and more (Shen & Zhang 2008). Thus far the best prompt observations have been explained invoking a variety of models, but often with a non-unique interpretation. To understand this apparently heterogeneous behavior, and to reduce the number of possible models, it is critical to add data on the optical - IR spectral shape.Long GRB prompt X-gamma emission typically lasts ~40-80 s. The Swift BAT instrument rapidly measures GRB positions to within a few arc minutes and communicates them via the internet within a few seconds. We have measured the time for a fast-moving D=700 mm telescope to point and settle to be less than 9 s anywhere on the observable sky. Therefore, the majority of prompt optical-IR emission can be measured responding to BAT positions with this telescope. In this presentation, we describe our observing and science programs, and give our design for the Burst Simultaneous Three-channel Instrument (BSTI), which uses dichroics to send eparate bands to 3 cameras. Two EMCCD cameras, give high-time resolution in B and V; a third camera with a HgCdTe sensor covers H band, allowing us to study extinguished bursts. For a total exposure time of 10 s, we find a 5 sigma sensitivity of 21.3 and 20.3 mag in B and R for 1" seeing and Kitt Peak sky brightness, much fainter than typical previous prompt detections. We estimate 5 sigma H-band sensitivity for an IR optimized telescope to be

Infrared multiphoton dissociation of acrolein. Time-resolved observation of CO ( v = 1) IR emission at 4.7 μm

Science.gov (United States)

Chowdhury, P. K.; Rama Rao, K. V. S.; Mittal, J. P.

1994-02-01

In contrast to the photochemistry of electronically excited acrolein producing vinyl and formyl radicals via CC bond rupture, multiphoton vibrationally excited molecules undergo concerted dissociation generating CO and ethylene. Vibrational excitation in the CO product is detected immediately following the CO 2 laser pulse by observing IR emission at 4.7 μm. The decay of the IR emission was studied as a function of acrolein pressure. A vibrational-vibrational relaxation rate constant of CO ( v=1) by acrolein is found to be 1240 ± 200 Torr -1 s -1.

Dual emitter IrQ(ppy)2 for OLED applications: Synthesis and spectroscopic analysis

International Nuclear Information System (INIS)

Ciobotaru, I.C.; Polosan, S.; Ciobotaru, C.C.

2014-01-01

The synthesis of organometallic compound with iridium and two types of ligands, quinoline and phenylpyridine, was done successfully. The absorption spectra of this compound have shown broad peaks in a visible region assigned to metal-to-ligands charge transfer and in UV region assigned to intraligand absorptions. The photoluminescence spectra exhibit dual character in which the red emission is more intense than the green one. In cathodoluminescence measurements, under electron beam, the powder obtained after recrystallization from dichloromethane, shows similar behaviors with photoluminescence spectra. The cathodoluminescence images have shown a luminescent crystalline powder with triclinic structure. This compound exhibits combined vibrational modes, which proves the presence in the same molecule of both ligands. Density Functional Theory calculation was involved in order to identify the main vibrations of this compound. Highlights: • Mixed-ligand of IrQ(ppy) 2 synthesis which gives green and red phosphorescence due to the MCLT processes coming from two types of ligands. • Absorption, photoluminescence, infrared spectroscopy and cathodoluminescence measurements for characterization of IrQ(ppy) 2 organometallic compound. • Experimental results have been compared with the output files obtained from Density Functional Theory by using the Gaussian 03W software

DFT study of IR and Raman spectra of phosphotrihydrazone dendrimer with terminal phenolic groups

Science.gov (United States)

Furer, V. L.; Vandyukov, A. E.; Majoral, J. P.; Caminade, A. M.; Kovalenko, V. I.

2017-09-01

FT Raman and infrared spectra of phosphotrihydrazone (S)P[N(CH3)Ndbnd CHsbnd C6H4sbnd OH]3 (G0) were recorded. This compound is a zero generation phosphorus dendrimer with terminal phenolic groups. Optimal geometry and vibrational frequencies were calculated for G0 using the density functional theory (DFT). The molecule studied has C3 symmetry. In the molecule G0, each sbnd C6H4sbnd CHdbnd Nsbnd N(CH3)sbnd P arm is flat. Optimized geometric parameters correspond to experimental data. The core of the dendrimer manifests itself as a band at 647 cm-1 in the Raman spectrum of G0 related to Pdbnd S stretching. Phenolic end functions exhibit a well-defined band at 3374 cm-1 in the experimental IR spectrum of G0. The observed frequency of the OH stretching vibrations of the phenolic groups is lower than the theoretical value due to the intermolecular Osbnd H⋯O hydrogen bond. This hydrogen bond is also responsible for the higher intensity of this band in the experimental IR spectrum compared with the theoretical value. DFT calculations suggest full assignment of normal modes. Global and local descriptors characterize the reactivity of the core and end groups.

Polarization of electron cyclotron emission spectra in LHD

International Nuclear Information System (INIS)

Vries, P.C. de; Nagayama, Y.; Kawahata, K.; Inagaki, S.; Sasao, H.; Nagasaki, K.

1999-07-01

Electron cyclotron emission (ECE) can be used to determine the electron temperature profile in magnetized plasmas. The complex structure of the magnetic field configuration in the Large Helical Device (LHD), which has a large shear, complicates the analysis of the ECE spectrum. In a sheared magnetic field the propagation of X and O-mode polarization through the plasma are coupled, causing mode conversion and polarization rotation. Mode scrambling is also caused by wall reflections. In this report, this mode conversion in LHD is numerically analyzed. It was found that at low density mode conversion scrambles the ECE spectra. However, at higher density (n eo > 1.0·10 19 m -3 ) the polarization mode is found to rotate with the sheared magnetic field, yielding only a negligible mode conversion. Wall reflections are found to depolarize the ECE spectrum. Notwithstanding the LHD magnetic configuration, it is shown that temperature profiles could be revealed from the ECE spectra. (author)

PAH EMISSION AT THE BRIGHT LOCATIONS OF PDRs: THE grandPAH HYPOTHESIS

International Nuclear Information System (INIS)

Andrews, H.; Tielens, A. G. G. M.; Boersma, C.; Allamandola, L. J.; Werner, M. W.; Livingston, J.

2015-01-01

The polycyclic aromatic hydrocarbon (PAH) emission observed in the Spitzer Infrared Spectrograph spectra of bright mid-IR locations of NGC 7023, NGC 2023, and NGC 1333 was analyzed. These objects show large variations in PAH band ratios when studied through spectral mapping. Nevertheless, the mid-IR spectra at these bright spots show a remarkably similar PAH emission. We used the NASA Ames PAH IR Spectroscopic Database to fit the observations and analyze the derived PAH populations. Our results show that PAH emission in the 5–15 μm range appears to be rather insensitive to variations of the radiation field. Similar PAH populations of neutral small to medium-sized PAHs (∼50%), with ionized species contributing in slightly less than 50%, provide very good fits. Analyzing the degeneracy of the results shows that subtle (but intrinsic) variations in the emission properties of individual PAHs lead to observable differences in the resulting spectra. On top of this, we found that variations of <30% in the PAH abundances would lead to noticeable spectral differences between the three photodissociation regions (PDRs). Therefore, PAH populations must be remarkably similar at these different lines of sight. To account for this, we suggest the concept of grandPAHs as a unique mixture of the most stable PAHs emitting at these spots. Using NGC 7023 as an example, the grandPAHs refer to the robust PAH population that results from the intense processing of PAHs at the border limit between the PDR and the molecular cloud, where, due to the UV radiation that destroys the PAH population, the abundance of PAHs starts decreasing as we move toward the star

PAH EMISSION AT THE BRIGHT LOCATIONS OF PDRs: THE grandPAH HYPOTHESIS

Energy Technology Data Exchange (ETDEWEB)

Andrews, H.; Tielens, A. G. G. M. [Leiden Observatory, Leiden University, P.O. Box 9513, 2300 RA Leiden (Netherlands); Boersma, C.; Allamandola, L. J. [NASA Ames Research Center, MS 245-6, Moffett Field, CA 94035 (United States); Werner, M. W.; Livingston, J., E-mail: heandrew@strw.leidenuniv.nl, E-mail: Christiaan.Boersma@nasa.gov [Jet Propulsion Laboratory, MC 264-767, 4800 Oak Grove Drive, Pasadena, CA 91109 (United States)

2015-07-01

The polycyclic aromatic hydrocarbon (PAH) emission observed in the Spitzer Infrared Spectrograph spectra of bright mid-IR locations of NGC 7023, NGC 2023, and NGC 1333 was analyzed. These objects show large variations in PAH band ratios when studied through spectral mapping. Nevertheless, the mid-IR spectra at these bright spots show a remarkably similar PAH emission. We used the NASA Ames PAH IR Spectroscopic Database to fit the observations and analyze the derived PAH populations. Our results show that PAH emission in the 5–15 μm range appears to be rather insensitive to variations of the radiation field. Similar PAH populations of neutral small to medium-sized PAHs (∼50%), with ionized species contributing in slightly less than 50%, provide very good fits. Analyzing the degeneracy of the results shows that subtle (but intrinsic) variations in the emission properties of individual PAHs lead to observable differences in the resulting spectra. On top of this, we found that variations of <30% in the PAH abundances would lead to noticeable spectral differences between the three photodissociation regions (PDRs). Therefore, PAH populations must be remarkably similar at these different lines of sight. To account for this, we suggest the concept of grandPAHs as a unique mixture of the most stable PAHs emitting at these spots. Using NGC 7023 as an example, the grandPAHs refer to the robust PAH population that results from the intense processing of PAHs at the border limit between the PDR and the molecular cloud, where, due to the UV radiation that destroys the PAH population, the abundance of PAHs starts decreasing as we move toward the star.

Life-time resolved emission spectra in CdI2 crystals

International Nuclear Information System (INIS)

Kawabata, Seiji; Nakagawa, Hideyuki

2007-01-01

The emission spectrum of CdI 2 is composed of ultraviolet (UV), green (G) and yellow (Y and Y') bands peaking at 3.38, 2.50, 2.16 and 2.25 eV, respectively. In order to determine the initial states of the Y- and G-luminescence, decay curves have been measured at 6 and 80 K by varying emission energy. The observed decay curves are composed of two or three exponential components. These decay components were named τ 1 , τ 2 , τ 3 , τ 3' and τ 4 . The emission spectrum for each decay component, i.e., the life-time resolved emission spectrum, was constructed from the observed decay curves. At 6 K, three bands at 2.12, 2.49 and 2.64 eV are obtained for τ 1 , τ 2 and τ 3 components, respectively. At 80 K, a dominant band for the τ 4 component and a weak band for the τ 3' component appear on the same energy position at 2.25 eV. The origin of each emission band in the life-time resolved emission spectra will be briefly discussed

Photoluminescence emission spectra of Makrofol® DE 1-1 upon irradiation with ultraviolet radiation

Science.gov (United States)

El Ghazaly, M.; Aydarous, Abdulkadir

Photoluminescence (PL) emission spectra of Makrofol® DE 1-1 (bisphenol-A based polycarbonate) upon irradiation with ultraviolet radiation of different wavelengths were investigated. The absorption-and attenuation coefficient measurements revealed that the Makrofol® DE 1-1 is characterized by high absorbance in the energy range 6.53-4.43 eV but for a lower energy than 4.43 eV, it is approximately transparent. Makrofol® DE 1-1 samples were irradiated with ultraviolet radiation of wavelength in the range from 250 (4.28 eV) to 400 (3.10 eV) nm in step of 10 nm and the corresponding photoluminescence (PL) emission spectra were measured with a spectrofluorometer. It is found that the integrated counts and the peak height of the photoluminescence emission (PL) bands are strongly correlated with the ultraviolet radiation wavelength. They are increased at the ultraviolet radiation wavelength 280 nm and have maximum at 290 nm, thereafter they decrease and diminish at 360 nm of ultraviolet wavelength. The position of the PL emission band peak was red shifted starting from 300 nm, which increased with the increase the ultraviolet radiation wavelength. The PL bandwidth increases linearly with the increase of the ultraviolet radiation wavelength. When Makrofol® DE 1-1 is irradiated with ultraviolet radiation of short wavelength (UVC), the photoluminescence emission spectra peaks also occur in the UVC but of a relatively longer wavelength. The current new findings should be considered carefully when using Makrofol® DE 1-1 in medical applications related to ultraviolet radiation.

Photoluminescence emission at room temperature in zinc oxide nano-columns

International Nuclear Information System (INIS)

Rocha, L.S.R.; Deus, R.C.; Foschini, C.R.; Moura, F.; Garcia, F. Gonzalez; Simões, A.Z.

2014-01-01

Highlights: • ZnO nanoparticles were obtained by microwave-hydrothermal method. • X-ray diffraction reveals a hexagonal structure. • Photoluminescence emission evidenced two absorption peaks, at around 480 nm and 590 nm wavelengths. - Abstract: Hydrothermal microwave method (HTMW) was used to synthesize crystalline zinc oxide (ZnO) nano-columns at the temperature of 120 °C with a soaking time of 8 min. ZnO nano-columns were characterized by using X-ray analyses (XRD), infrared spectroscopy (FT-IR), thermogravimetric analyses (TG-DTA), field emission gun and transmission electron microscopy (FEG-SEM and TEM) and photoluminescence properties (PL). XRD results indicated that the ZnO nano-columns are free of any impurity phase and crystallize in the hexagonal structure. Typical FT-IR spectra for ZnO nano-columns presented well defined bands, indicating a substantial short-range order in the system. PL spectra consist of a broad band at 590 nm and narrow band at 480 nm corresponding to a near-band edge emission related to the recombination of excitons and level emission related to structural defects. These results show that the HTMW synthesis route is rapid, cost effective, and could be used as an alternative to obtain ZnO nano-columns in the temperature of 120 °C for 8 min

Photoluminescence emission at room temperature in zinc oxide nano-columns

Energy Technology Data Exchange (ETDEWEB)

Rocha, L.S.R.; Deus, R.C. [Universidade Estadual Paulista – Unesp, Faculdade de Engenharia de Guaratinguetá, Av. Dr. Ariberto Pereira da Cunha, 333, Bairro Portal das Colinas, CEP 12516-410 Guaratinguetá, SP (Brazil); Foschini, C.R. [Universidade Estadual Paulista – Unesp, Instituto de Química, Laboratório Interdisciplinar em Cerâmica (LIEC), Rua Professor Francisco Degni s/n, CEP 14800-90 Araraquara, SP (Brazil); Moura, F.; Garcia, F. Gonzalez [Universidade Federal de Itajubá – Unifei, Campus Itabira, Rua São Paulo, 377, Bairro Amazonas, CEP 35900-37 Itabira, MG (Brazil); Simões, A.Z., E-mail: alezipo@yahoo.com [Universidade Estadual Paulista – Unesp, Faculdade de Engenharia de Guaratinguetá, Av. Dr. Ariberto Pereira da Cunha, 333, Bairro Portal das Colinas, CEP 12516-410 Guaratinguetá, SP (Brazil)

2014-02-01

Highlights: • ZnO nanoparticles were obtained by microwave-hydrothermal method. • X-ray diffraction reveals a hexagonal structure. • Photoluminescence emission evidenced two absorption peaks, at around 480 nm and 590 nm wavelengths. - Abstract: Hydrothermal microwave method (HTMW) was used to synthesize crystalline zinc oxide (ZnO) nano-columns at the temperature of 120 °C with a soaking time of 8 min. ZnO nano-columns were characterized by using X-ray analyses (XRD), infrared spectroscopy (FT-IR), thermogravimetric analyses (TG-DTA), field emission gun and transmission electron microscopy (FEG-SEM and TEM) and photoluminescence properties (PL). XRD results indicated that the ZnO nano-columns are free of any impurity phase and crystallize in the hexagonal structure. Typical FT-IR spectra for ZnO nano-columns presented well defined bands, indicating a substantial short-range order in the system. PL spectra consist of a broad band at 590 nm and narrow band at 480 nm corresponding to a near-band edge emission related to the recombination of excitons and level emission related to structural defects. These results show that the HTMW synthesis route is rapid, cost effective, and could be used as an alternative to obtain ZnO nano-columns in the temperature of 120 °C for 8 min.

High-resolution TNG spectra of T Tauri stars. Near-IR GIANO observations of the young variables XZ Tauri and DR Tauri

Science.gov (United States)

Antoniucci, S.; Nisini, B.; Biazzo, K.; Giannini, T.; Lorenzetti, D.; Sanna, N.; Harutyunyan, A.; Origlia, L.; Oliva, E.

2017-10-01

Aims: We aim to characterise the star-disk interaction region in T Tauri stars that show photometric and spectroscopic variability. Methods: We used the GIANO instrument at the Telescopio Nazionale Galileo to obtain near-infrared high-resolution spectra (R 50 000) of XZ Tau and DR Tau, which are two actively accreting T Tauri stars classified as EXors. Equivalent widths and profiles of the observed features are used to derive information on the properties of the inner disk, the accretion columns, and the winds. Results: Both sources display composite H I line profiles, where contributions from both accreting gas and high-velocity winds can be recognised. These lines are progressively more symmetric and narrower with increasing upper energy which may be interpreted in terms of two components with different decrements or imputed to self-absorption effects. XZ Tau is observed in a relatively high state of activity with respect to literature observations. The variation of the He I 1.08 μm line blue-shifted absorption, in particular, suggests that the inner wind has undergone a dramatic change in its velocity structure, connected with a recent accretion event. DR Tau has a more stable wind as its He I 1.08 μm absorption does not show variations with time in spite of strong variability of the emission component. The IR veiling in the two sources can be interpreted as due to blackbody emission at temperatures of 1600 K and 2300 K for XZ Tau and DR Tau, respectively, with emitting areas 30 times larger than the central star. While for XZ Tau these conditions are consistent with emission from the inner rim of the dusty disk, the fairly high temperature inferred for DR Tau might suggest that its veiling originates from a thick gaseous disk located within the dust sublimation radius. Strong and broad metallic lines, mainly from C I and Fe I, are detected in XZ Tau, similar to those observed in other EXor sources during burst phases. At variance, DR Tau shows weaker and

Detecting infrared luminescence and non-chemical signaling of living cells: single cell mid-IR spectroscopy in cryogenic environments

Science.gov (United States)

Pereverzev, Sergey

2017-02-01

Many life-relevant interaction energies are in IR range, and it is reasonable to believe that some biochemical reactions inside cells can results in emission of IR photons. Cells can use this emission for non-chemical and non-electrical signaling. Detecting weak infrared radiation from live cells is complicated because of strong thermal radiation background and absorption of radiation by tissues. A microfluidic device with live cells inside a vacuum cryogenic environment should suppress this background, and thereby permit observation of live cell auto-luminescence or signaling in the IR regime. One can make IR-transparent windows not emitting in this range, so only the cell and a small amount of liquid around it will emit infrared radiation. Currently mid-IR spectroscopy of single cells requires the use of a synchrotron source to measure absorption or reflection spectra. Decreasing of thermal radiation background will allow absorption and reflection spectroscopy of cells without using synchrotron light. Moreover, cell auto-luminescence can be directly measured. The complete absence of thermal background radiation for cryogenically cooled samples allows the use IR photon-sensitive detectors and obtaining single molecule sensitivity in IR photo-luminescence measurements. Due to low photon energies, photo-luminescence measurements will be non-distractive for pressures samples. The technique described here is based upon US patent 9366574.

FT-IR spectra of the anti-HIV nucleoside analogue d4T (Stavudine). Solid state simulation by DFT methods and scaling by different procedures

Science.gov (United States)

Alcolea Palafox, M.; Kattan, D.; Afseth, N. K.

2018-04-01

A theoretical and experimental vibrational study of the anti-HIV d4T (stavudine or Zerit) nucleoside analogue was carried out. The predicted spectra in the three most stable conformers in the biological active anti-form of the isolated state were compared. Comparison of the conformers with those of the natural nucleoside thymidine was carried out. The calculated spectra were scaled by using different scaling procedures and three DFT methods. The TLSE procedure leads to the lowest error and is thus recommended for scaling. With the population of these conformers the IR gas-phase spectra were predicted. The crystal unit cell of the different polymorphism forms of d4T were simulated through dimer forms by using DFT methods. The scaled spectra of these dimer forms were compared. The FT-IR spectrum was recorded in the solid state in the 400-4000 cm-1 range. The respective vibrational bands were analyzed and assigned to different normal modes of vibration by comparison with the scaled vibrational values of the different dimer forms. Through this comparison, the polymorphous form of the solid state sample was identified. The study indicates that d4T exist only in the ketonic form in the solid state. The results obtained were in agreement with those determined in related anti-HIV nucleoside analogues.

On the Use of Fourier Transform Infrared (FT-IR) Spectroscopy and Synthetic Calibration Spectra to Quantify Gas Concentrations in a Fischer-Tropsch Catalyst System

Science.gov (United States)

Ferguson, Frank T.; Johnson, Natasha M.; Nuth, Joseph A., III

2015-01-01

One possible origin of prebiotic organic material is that these compounds were formed via Fischer-Tropsch-type (FTT) reactions of carbon monoxide and hydrogen on silicate and oxide grains in the warm, inner-solar nebula. To investigate this possibility, an experimental system has been built in which the catalytic efficiency of different grain-analog materials can be tested. During such runs, the gas phase above these grain analogs is sampled using Fourier transform infrared (FT-IR) spectroscopy. To provide quantitative estimates of the concentration of these gases, a technique in which high-resolution spectra of the gases are calculated using the high-resolution transmission molecular absorption (HITRAN) database is used. Next, these spectra are processed via a method that mimics the processes giving rise to the instrumental line shape of the FT-IR spectrometer, including apodization, self-apodization, and broadening due to the finite resolution. The result is a very close match between the measured and computed spectra. This technique was tested using four major gases found in the FTT reactions: carbon monoxide, methane, carbon dioxide, and water. For the ranges typical of the FTT reactions, the carbon monoxide results were found to be accurate to within 5% and the remaining gases accurate to within 10%. These spectra can then be used to generate synthetic calibration data, allowing the rapid computation of the gas concentrations in the FTT experiments.

Infrared spectra of mineral species

CERN Document Server

Chukanov, Nikita V

2014-01-01

This book details more than 3,000 IR spectra of more than 2,000 mineral species collected during last 30 years. It features full descriptions and analytical data of each sample for which IR spectrum was obtained.

Carbon stars with alpha-C:H emission

Science.gov (United States)

Gerbault, Florence; Goebel, John H.

1989-01-01

Many carbon stars in the IRS low resolution spectra (LRS) catalog were found which display emission spectra that compare favorable with the absorption spectrum of alpha-C:H. These stars have largely been classified as 4X in the LRS which has led to their interpretation by others in terms of displaying a mixture of the UIRF's 8.6 micron band and SiC at 11.5 microns. It was also found that many of these stars have a spectral upturn at 20+ microns which resembles the MgS band seen in carbon stars and planetary nebulae. It was concluded that this group of carbon stars will evolve into planetary nebulae like NGC 7027 and IC 418. In the presence of hard ultraviolet radiation the UIRF's will light up and be displayed as narrow emission bands on top of the broad alpha-C:H emission bands.

Life-time resolved emission spectra in CdCl2 crystals

International Nuclear Information System (INIS)

Kawabata, S.; Nakagawa, H.; Kitaura, M.

2005-01-01

The emission spectrum of CdCl 2 is composed of ultraviolet (UV) and yellow (Y) bands peaking at 3.70 and 2.30 eV, respectively. In order to determine the initial states of the Y-luminescence, decay curves of the Y-emission were measured at 8K by varying emission energy in the range from 1.64 eV to 3.13 eV. The observed decay curves are composed of two or three exponential components. The values of lifetime for them were 900, 460 and 60 μs. The emission spectrum for each decay component, i.e., life-time resolved emission spectrum, was analyzed by the observed decay curves. The emission spectrum for the component of 460 μs lifetime exhibits a dominant band at 2.30 eV and a satellite band at 3.03 eV. The emission spectrum for the component of 60 μs lifetime is reproduced by the three Gaussian bands peaking at 2.21, 2.65 and 2.87 eV. For the component of 900 μs lifetime, only a single band appears at 1.73 eV. The origin of the emission bands in life-time resolved emission spectra is briefly discussed, and the initial states of Y-luminescence are explained by the excited states of a [Cd 2+ Cl - 6 ] 4- complex molecular ion. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Isolated Gramicidin Peptides Probed by IR Spectroscopy

NARCIS (Netherlands)

Rijs, A. M.; Kabelac, M.; Abo-Riziq, A.; Hobza, P.; de Vries, M. S.

2011-01-01

We report double-resonant IR/UV ion-dip spectroscopy of neutral gramicidin peptides in the gas phase. The IR spectra of gramicidin A and C, recorded in both the 1000 cm(-1) to 1800 cm(-1) and the 2700 to 3750 cm(-1) region, allow structural analysis. By studying this broad IR range, various local

On the Spatially Resolved Star Formation History in M51. I. Hybrid UV+IR Star Formation Laws and IR Emission from Dust Heated by Old Stars

Science.gov (United States)

Eufrasio, R. T.; Lehmer, B. D.; Zezas, A.; Dwek, E.; Arendt, R. G.; Basu-Zych, A.; Wiklind, T.; Yukita, M.; Fragos, T.; Hornschemeier, A. E.; Markwardt, L.; Ptak, A.; Tzanavaris, P.

2017-12-01

We present LIGHTNING, a new spectral energy distribution fitting procedure, capable of quickly and reliably recovering star formation history (SFH) and extinction parameters. The SFH is modeled as discrete steps in time. In this work, we assumed lookback times of 0-10 Myr, 10-100 Myr, 0.1-1 Gyr, 1-5 Gyr, and 5-13.6 Gyr. LIGHTNING consists of a fully vectorized inversion algorithm to determine SFH step intensities and combines this with a grid-based approach to determine three extinction parameters. We apply our procedure to the extensive far-UV-to-far-IR photometric data of M51, convolved to a common spatial resolution and pixel scale, and make the resulting maps publicly available. We recover, for M51a, a peak star formation rate (SFR) between 0.1 and 5 Gyr ago, with much lower star formation activity over the past 100 Myr. For M51b, we find a declining SFR toward the present day. In the outskirt regions of M51a, which includes regions between M51a and M51b, we recover an SFR peak between 0.1 and 1 Gyr ago, which corresponds to the effects of the interaction between M51a and M51b. We utilize our results to (1) illustrate how UV+IR hybrid SFR laws vary across M51 and (2) provide first-order estimates for how the IR luminosity per unit stellar mass varies as a function of the stellar age. From the latter result, we find that IR emission from dust heated by stars is not always associated with young stars and that the IR emission from M51b is primarily powered by stars older than 5 Gyr.

ELEMENTAL ABUNDANCES IN THE EJECTA OF OLD CLASSICAL NOVAE FROM LATE-EPOCH SPITZER SPECTRA

International Nuclear Information System (INIS)

Helton, L. Andrew; Vacca, William D.; Gehrz, Robert D.; Woodward, Charles E.; Shenoy, Dinesh P.; Wagner, R. Mark; Evans, Aneurin; Krautter, Joachim; Schwarz, Greg J.; Starrfield, Sumner

2012-01-01

We present Spitzer Space Telescope mid-infrared IRS spectra, supplemented by ground-based optical observations, of the classical novae V1974 Cyg, V382 Vel, and V1494 Aql more than 11, 8, and 4 years after outburst, respectively. The spectra are dominated by forbidden emission from neon and oxygen, though in some cases, there are weak signatures of magnesium, sulfur, and argon. We investigate the geometry and distribution of the late time ejecta by examination of the emission line profiles. Using nebular analysis in the low-density regime, we estimate lower limits on the abundances in these novae. In V1974 Cyg and V382 Vel, our observations confirm the abundance estimates presented by other authors and support the claims that these eruptions occurred on ONe white dwarfs (WDs). We report the first detection of neon emission in V1494 Aql and show that the system most likely contains a CO WD.

ELEMENTAL ABUNDANCES IN THE EJECTA OF OLD CLASSICAL NOVAE FROM LATE-EPOCH SPITZER SPECTRA

Energy Technology Data Exchange (ETDEWEB)

Helton, L. Andrew; Vacca, William D. [SOFIA Science Center, USRA, NASA Ames Research Center, M.S. N232-11, Moffett Field, CA 94035 (United States); Gehrz, Robert D.; Woodward, Charles E.; Shenoy, Dinesh P. [Minnesota Institute for Astrophysics, School of Physics and Astronomy, 116 Church Street S.E., University of Minnesota, Minneapolis, MN 55455 (United States); Wagner, R. Mark [Department of Astronomy, The Ohio State University, 140 West 18th Avenue, Columbus, OH 43210 (United States); Evans, Aneurin [Astrophysics Group, Keele University, Keele, Staffordshire ST5 5BG (United Kingdom); Krautter, Joachim [Landessternwarte-Zentrum fuer Astronomie der Universitaet, Koenigstuhl, D-69117 Heidelberg (Germany); Schwarz, Greg J. [American Astronomical Society, 2000 Florida Avenue, NW, Suite 400, Washington, DC 20009 (United States); Starrfield, Sumner, E-mail: ahelton@sofia.usra.edu [School of Earth and Space Exploration, Arizona State University, P.O. Box 871404, Tempe, AZ 85287 (United States)

2012-08-10

We present Spitzer Space Telescope mid-infrared IRS spectra, supplemented by ground-based optical observations, of the classical novae V1974 Cyg, V382 Vel, and V1494 Aql more than 11, 8, and 4 years after outburst, respectively. The spectra are dominated by forbidden emission from neon and oxygen, though in some cases, there are weak signatures of magnesium, sulfur, and argon. We investigate the geometry and distribution of the late time ejecta by examination of the emission line profiles. Using nebular analysis in the low-density regime, we estimate lower limits on the abundances in these novae. In V1974 Cyg and V382 Vel, our observations confirm the abundance estimates presented by other authors and support the claims that these eruptions occurred on ONe white dwarfs (WDs). We report the first detection of neon emission in V1494 Aql and show that the system most likely contains a CO WD.

Modification of Optical Properties of Seawater Exposed to Oil Contaminants Based on Excitation-Emission Spectra

Science.gov (United States)

Baszanowska, E.; Otremba, Z.

2015-10-01

The optical behaviour of seawater exposed to a residual amount of oil pollution is presented and a comparison of the fluorescence spectra of oil dissolved in both n-hexane and seawater is discussed based on excitation-emission spectra. Crude oil extracted from the southern part of the Baltic Sea was used to characterise petroleum properties after contact with seawater. The wavelength-independent fluorescence maximum for natural seawater and seawater artificially polluted with oil were determined. Moreover, the specific excitation-emission peaks for natural seawater and polluted water were analysed to identify the natural organic matter composition. It was found that fluorescence spectra identification is a promising method to detect even an extremely low concentration of petroleum residues directly in the seawater. In addition, alien substances disturbing the fluorescence signatures of natural organic substances in a marine environment is also discussed.

Solubility and IR studies of gamma-irradiated arabinoxylan

International Nuclear Information System (INIS)

Ebringerova, A.; Kacurakova, M.; Hromadkova, Z.; Pruzinec, J.

1989-01-01

The structural and solubility changes of a water-insoluble arabinoxylan with a low degree of branching was studied after γ-irradiation by IR spectroscopy and chemical analysis of the polysaccharide and its polymeric fractions. New functional groups like hydroperoxidic, carbonylic and endiolic ones were found after irradiation. The IR spectra shows that the structural changes involved by radiolytic treatment are reflected in the shape of the IR spectra of both polymeric fractions. The ratio of absorbance of the peaks at 1725 and 2920 cm -1 increased with radiation dose. (author) 17 refs.; 2 figs.; 2 tabs

Mid-Infrared Emission Features in the ISM: Feature-to-Features Flux Ratios

Science.gov (United States)

Lu, N. Y.

1998-01-01

Using a limited, but representative sample of sources in the ISM of our Galaxy with published spectra from the Infrared Space Observatory, we analyze flux ratios between the major mid-IR emission features (EFs) centered around 6.2, 7.7, 8.6 and 11.3 mu, respectively.

IR and Raman spectra of nitroanthracene isomers: substitional effects based on density functional theory study.

Science.gov (United States)

Alparone, Andrea; Librando, Vito

2012-04-01

Structure, IR and Raman spectra of 1-, 2- and 9-nitroanthracene isomers (1-NA, 2-NA and 9-NA) were calculated and analyzed through density functional theory computations using the B3LYP functional with the 6-311+G** basis set. Steric and π-conjugative effects determine the characteristic ONCC dihedral angles, which vary from 0° (2-NA) to 28-29° (1-NA) and 59° (9-NA), influencing the relative order of stability along the series 9-NA3000 cm(-1) and utility to discriminate the NA isomers. Structural and spectroscopic results suggest that the unknown mutagenic activity of 1-NA is expected to be between that of 9-NA and 2-NA. Copyright © 2011 Elsevier B.V. All rights reserved.

Combined two-photon excitation and d → f energy-transfer in Ir/lanthanide dyads with time-gated selection from a two-component emission spectrum.

Science.gov (United States)

Edkins, Robert M; Sykes, Daniel; Beeby, Andrew; Ward, Michael D

2012-10-14

In a pair of Ir/Eu and Ir/Tb dyads, two-photon excitation of the Ir-phenylpyridine chromophore at 780 nm is followed by partial d → f energy-transfer to give a combination of short-lived Ir-based (blue) and long-lived lanthanide-based (red or green) emission; these components can be selected separately by time-gated detection.

Fourier transform infrared emission spectra of atomic rubidium: g- and h-states

Czech Academy of Sciences Publication Activity Database

Civiš, Svatopluk; Ferus, Martin; Kubelík, Petr; Chernov, Vladislav E.; Zanozina, Ekaterina M.

2012-01-01

Roč. 45, č. 17 (2012), s. 175002 ISSN 0953-4075 R&D Projects: GA AV ČR IAAX00100903 Institutional support: RVO:61388955 Keywords : Fourier transform infrared emission spectra * atomic rubidium * physical chemistry Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.031, year: 2012

Time-space distribution of laser-induced plasma parameters and its influence on emission spectra of the laser plumes

International Nuclear Information System (INIS)

Ershov-Pavlov, E.A.; Katsalap, K.Yu.; Stepanov, K.L.; Stankevich, Yu.A.

2008-01-01

A physical model is developed accounting for dynamics and radiation of plasma plumes induced by nanosecond laser pulses on surface of solid samples. The model has been applied to simulate emission spectra of the laser erosion plasma at the elemental analysis of metals using single- and double-pulse excitation modes. Dynamics of the sample heating and expansion of the erosion products are accounted for by the thermal conductivity and gas dynamic equations, respectively, supposing axial symmetry. Using the resulting time-space distributions of the plasma parameters, emission spectra of the laser plumes are evaluated by solving the radiation transfer equation. Particle concentration in consecutive ionization stages is described by the Saha equation in the Debye approximation. The population of excited levels is determined according to Boltzmann distribution. Local characteristics determining spectral emission and absorption coefficients are obtained point-by-point along an observation line. Voigt spectral line profiles are considered with main broadening mechanisms taken into account. The plasma dynamics and plume emission spectra have been studied experimentally and by the model. A Q-switched Nd:YAG laser at 1064 nm wavelength has been used to irradiate Al sample with the pulses of 15 ns and 50 mJ duration and energy, respectively. It has resulted in maximum power density of 0.8 MW/cm 2 on the sample surface. The laser plume emission spectra have been recorded at a side-on observation. Problems of the spectra contrast and of the elemental analysis efficiency are considered relying on a comparative study of the measurement and simulation results at the both excitation modes

Interstellar dehydrogenated PAH anions: vibrational spectra

Science.gov (United States)

Buragohain, Mridusmita; Pathak, Amit; Sarre, Peter; Gour, Nand Kishor

2018-03-01

Interstellar polycyclic aromatic hydrocarbon (PAH) molecules exist in diverse forms depending on the local physical environment. Formation of ionized PAHs (anions and cations) is favourable in the extreme conditions of the interstellar medium (ISM). Besides in their pure form, PAHs are also likely to exist in substituted forms; for example, PAHs with functional groups, dehydrogenated PAHs etc. A dehydrogenated PAH molecule might subsequently form fullerenes in the ISM as a result of ongoing chemical processes. This work presents a density functional theory (DFT) calculation on dehydrogenated PAH anions to explore the infrared emission spectra of these molecules and discuss any possible contribution towards observed IR features in the ISM. The results suggest that dehydrogenated PAH anions might be significantly contributing to the 3.3 μm region. Spectroscopic features unique to dehydrogenated PAH anions are highlighted that may be used for their possible identification in the ISM. A comparison has also been made to see the size effect on spectra of these PAHs.

Emission spectra of gaseous avalanches and their time structure

International Nuclear Information System (INIS)

Fraga, M.M.; Lima, E.P. de; Marques, R.F.; Policarpo, A.J.P.L.; Alves, M.A.F.; Salete, M.; Leite, S.C.P.

1993-01-01

Following previous measurements in argon/methane mixtures, the authors now report on the emission spectra of argon/ethane and methane/ethane mixtures, in the region from 120 to 450 nm, for a single wire chamber working in the proportional and/or self-quenching streamer modes. Identification of radicals and fragments is attempted. The time evolution of VUV light, relevant to photon feedback processes, is presented for the CI lines at 156.1 and 165.7nm in argon/methane, argon/ethane and methane/ethane mixtures

FTIR measurements of mid-IR absorption spectra of gaseous fatty acid methyl esters at T=25–500 °C

International Nuclear Information System (INIS)

Campbell, M.F.; Freeman, K.G.; Davidson, D.F.; Hanson, R.K.

2014-01-01

Gas-phase mid-infrared (IR) absorption spectra (2500–3400 cm −1 ) for eleven fatty acid methyl esters (FAMEs) have been quantitatively measured at temperatures between 25 and 500 °C using an FTIR spectrometer with a resolution of 1 cm −1 . Using these spectra, the absorption cross section at 3.39 μm, corresponding to the monochromatic output of a helium–neon laser, is reported for each of these fuels as a function of temperature. The data indicate that the 3.39 μm cross section values of saturated FAMEs vary linearly with the logarithm of the number of C-H bonds in the molecule. - Highlights: • Infrared spectra of 11 fatty acid methyl esters (C 3 –C 11 ) have been measured. • A linear relationship for predicting 3.39 μm cross section values is proposed. • A molecule’s integrated area is linearly related to its number of C-H bonds. • Mono-unsaturation decreases cross section values

Modification of erbium photoluminescence excitation spectra for the emission wavelength 1.54 μm in mesoscopic structures

International Nuclear Information System (INIS)

Gaponenko, N.V.; Unuchak, D.M.; Mudryi, A.V.; Malyarevich, G.K.; Gusev, O.B.; Stepikhova, M.V.; Krasilnikova, L.V.; Stupak, A.P.; Kleshcheva, S.M.; Samoilovich, M.I.; Tsvetkov, M.Yu.

2006-01-01

Photoluminescence excitation (PLE) spectra for the emission wavelength 1.54 μm were studied for erbium-doped xerogels embedded in artificial opals and porous anodic alumina films. Opals were chosen with photonic stop-band in green spectral range, where excitation of 1.54 μm occurs most efficiently. In comparison to the structure erbium-doped titania xerogel/porous anodic alumina/silicon the photoluminescence excitation spectra for 1.54 μm emission wavelength significantly changes for the same xerogels embedded in artificial opals. Enhancement of erbium-related 1.54 μm emission was observed from the structure Fe 2 O 3 xerogel/porous anodic alumina fabricated on silicon, having some incompletely anodized aluminium, under excitation with either the lasing source at 532 nm or xenon lamp. Evident difference in PLE spectra for erbium doped TiO 2 and Fe 2 O 3 xerogels in porous anodic alumina is observed

High resolution krypton M/sub 4,5/ x-ray emission spectra

International Nuclear Information System (INIS)

Perera, R.C.C.; Hettrick, M.C.; Lindle, D.W.

1987-10-01

High resolution M/sub 4,5/ (3d → 4p) x-ray emission spectra from a krypton plasma were measured using a recently developed grazing-incidence reflection-grating monochromator/spectrometer with very high flux rates at extreme ultraviolet and soft x-ray wave lengths. The nominal resolving power of the instrument, E/ΔE, is about 300 in this energy range (∼80 eV). Three dipole-allowed 3d → 4p emission lines were observed at 80.98 eV, 80.35 eV and 79.73 eV. A broad peak at about 82.3 eV is tentatively assigned to transitions resulting from Kr 2+ , and effects of excitation energy on M/sub 4,5/ x-ray emission were observed. 9 refs., 3 figs., 1 tab

IR Cards: Inquiry-Based Introduction to Infrared Spectroscopy

Science.gov (United States)

Bennett, Jacqueline; Forster, Tabetha

2010-01-01

As infrared spectroscopy (IR) is frequently used in undergraduate organic chemistry courses, an inductive introduction to IR spectroscopy that uses index cards printed with spectra, structures, and chemical names is described. Groups of students are given an alphabetized deck of these "IR cards" to sort into functional groups. The students then…

EMISSION LINES BETWEEN 1 AND 2 keV IN COMETARY X-RAY SPECTRA

Energy Technology Data Exchange (ETDEWEB)

Ewing, Ian; Christian, Damian J. [Department of Physics and Astronomy, California State University, 18111 Nordhoff Street, Northridge, CA 91330 (United States); Bodewits, Dennis [Department of Astronomy, University of Maryland, College Park, MD 20742 (United States); Dennerl, Konrad [Max-Planck-Institut fuer extraterrestrische Physik, Postfach 1312, D-85741 Garching Germany (Germany); Lisse, Carey M. [Planetary Exploration Group, Space Department, Johns Hopkins University Applied Physics Laboratory, 11100 Johns Hopkins Rd, Laurel, MD 20723 (United States); Wolk, Scott J., E-mail: ian.ewing.794@my.csun.edu, E-mail: daman.christian@csun.edu [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States)

2013-01-20

We present the detection of new cometary X-ray emission lines in the 1.0-2.0 keV range using a sample of comets observed with the Chandra X-Ray Observatory and ACIS spectrometer. We have selected five comets from the Chandra sample with good signal-to-noise spectra. The surveyed comets are C/1999 S4 (LINEAR), C/1999 T1 (McNaught-Hartley), 153P/2002 (Ikeya-Zhang), 2P/2003 (Encke), and C/2008 8P (Tuttle). We modeled the spectra with an extended version of our solar wind charge exchange (SWCX) emission model. Above 1 keV, we find Ikeya-Zhang to have strong emission lines at 1340 and 1850 eV which we identify as being created by SWCX lines of Mg XI and Si XIII, respectively, and weaker emission lines at 1470, 1600, and 1950 eV formed by SWCX of Mg XII, Mg XI, and Si XIV, respectively. The Mg XI and XII and Si XIII and XIV lines are detected at a significant level for the other comets in our sample (LS4, MH, Encke, 8P), and these lines promise additional diagnostics to be included in SWCX models. The silicon lines in the 1700-2000 eV range are detected for all comets, but with the rising background and decreasing cometary emission, we caution that these detections need further confirmation with higher resolution instruments.

Multichannel Dynamic Fourier-Transform IR Spectrometer

Science.gov (United States)

Balashov, A. A.; Vaguine, V. A.; Golyak, Il. S.; Morozov, A. N.; Khorokhorin, A. I.

2017-09-01

A design of a multichannel continuous scan Fourier-transform IR spectrometer for simultaneous recording and analysis of the spectral characteristics of several objects is proposed. For implementing the design, a multi-probe fiber is used, constructed from several optical fibers connected into a single optical connector and attached at the output of the interferometer. The Fourier-transform spectrometer is used as a signal modulator. Each fiber is individually mated with an investigated sample and a dedicated radiation detector. For the developed system, the radiation intensity of the spectrometer is calculated from the condition of the minimum spectral resolution and parameters of the optical fibers. Using the proposed design, emission spectra of a gas-discharge neon lamp have been recorded using a single fiber 1 mm in diameter with a numerical aperture NA = 0.22.

Near-infrared H2 emission from Herbig-Haro objects. I. A survey of low excitation objects

International Nuclear Information System (INIS)

Schwartz, R.D.; Cohen, M.; Williams, P.M.

1987-01-01

A survey for H 2 1-0 S(1) emission in 16 Herbig-Haro (HH) objects and three exciting stars for HH objects is reported. Eleven HH objects which show low-excitation optical spectra exhibit H 2 emission. One object (HH 43) is more than twice as bright as any previously reported HH object. In addition, spectra in the range 1.6-2.55 microns are reported for HH 43 and HH 120, and a 2.0-2.55 micron spectrum is presented for HH 26. The spectra yield estimates of the H 2 density and temperature ranges in these objects. The role of ultraviolet H 2 emission-line fluorescence in HH 43 with respect to cascading among excited vibrational states of the ground electronic state is discussed. Models which may account for the combined ultraviolet, optical, and near-IR spectra of HHs are briefly analyzed. 35 references

An Atomically Precise Au10 Ag2 Nanocluster with Red-Near-IR Dual Emission.

Science.gov (United States)

Lei, Zhen; Guan, Zong-Jie; Pei, Xiao-Li; Yuan, Shang-Fu; Wan, Xian-Kai; Zhang, Jin-Yuan; Wang, Quan-Ming

2016-08-01

A red-near-IR dual-emissive nanocluster with the composition [Au10 Ag2 (2-py-C≡C)3 (dppy)6 ](BF4 )5 (1; 2-py-C≡C is 2-pyridylethynyl, dppy=2-pyridyldiphenylphosphine) has been synthesized. Single-crystal X-ray structural analysis reveals that 1 has a trigonal bipyramidal Au10 Ag2 core that contains a planar Au4 (2-py-C≡C)3 unit sandwiched by two Au3 Ag(dppy)3 motifs. Cluster 1 shows intense red-NIR dual emission in solution. The visible emission originates from metal-to-ligand charge transfer (MLCT) from silver atoms to phosphine ligands in the Au3 Ag(dppy)3 motifs, and the intense NIR emission is associated with the participation of 2-pyridylethynyl in the frontier orbitals of the cluster, which is confirmed by a time-dependent density functional theory (TD-DFT) calculation. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Accounting for many-body correlation effects in the calculation of the valence band photoelectron emission spectra of ferromagnets

International Nuclear Information System (INIS)

Minar, J.; Chadov, S.; Ebert, H.; Chioncel, L.; Lichtenstein, A.; De Nadai, C.; Brookes, N.B.

2005-01-01

The influence of dynamical correlation effects on the valence band photoelectron emission of ferromagnetic Fe, Co and Ni has been investigated. Angle-resolved as well as angle-integrated valence band photoelectron emission spectra were calculated on the basis of the one-particle Green's function, which was obtained by using the fully relativistic Korringa-Kohn-Rostoker method. The correlation effects have been included in terms of the electronic self-energy which was calculated self-consistently within Dynamical Mean-Field Theory (DMFT). In addition a theoretical approach to calculate high-energy angle-resolved valence band photoelectron emission spectra is presented

INTEGRAL hard X-ray spectra of the cosmic X-ray background and Galactic ridge emission

Science.gov (United States)

Türler, M.; Chernyakova, M.; Courvoisier, T. J.-L.; Lubiński, P.; Neronov, A.; Produit, N.; Walter, R.

2010-03-01

Aims: We derive the spectra of the cosmic X-ray background (CXB) and of the Galactic ridge X-ray emission (GRXE) in the ~20-200 keV range from the data of the IBIS instrument aboard the INTEGRAL satellite obtained during the four dedicated Earth-occultation observations in early 2006. Methods: We analyze the modulation of the IBIS/ISGRI detector counts induced by the passage of the Earth through the field of view of the instrument. Unlike previous studies, we do not fix the spectral shape of the various contributions, but model instead their spatial distribution and derive for each of them the expected modulation of the detector counts. The spectra of the diffuse emission components are obtained by fitting the normalizations of the model lightcurves to the observed modulation in different energy bins. Because of degeneracy, we guide the fits with a realistic choice of the input parameters and a constraint for spectral smoothness. Results: The obtained CXB spectrum is consistent with the historic HEAO-1 results and falls slightly below the spectrum derived with Swift/BAT. A 10% higher normalization of the CXB cannot be completely excluded, but it would imply an unrealistically high albedo of the Earth. The derived spectrum of the GRXE confirms the presence of a minimum around 80 keV with improved statistics and yields an estimate of ~0.6 M⊙ for the average mass of white dwarfs in the Galaxy. The analysis also provides updated normalizations for the spectra of the Earth's albedo and the cosmic-ray induced atmospheric emission. Conclusions: This study demonstrates the potential of INTEGRAL Earth-occultation observations to derive the hard X-ray spectra of three fundamental components: the CXB, the GRXE and the Earth emission. Further observations would be extremely valuable to confirm our results with improved statistics.

An FT-Raman, FT-IR, and Quantum Chemical Investigation of Stanozolol and Oxandrolone

Directory of Open Access Journals (Sweden)

Tibebe Lemma

2017-12-01

Full Text Available We have studied the Fourier Transform Infrared (FT-IR and the Fourier transform Raman (FT-Raman spectra of stanozolol and oxandrolone, and we have performed quantum chemical calculations based on the density functional theory (DFT with a B3LYP/6-31G (d, p level of theory. The FT-IR and FT-Raman spectra were collected in a solid phase. The consistency between the calculated and experimental FT-IR and FT-Raman data indicates that the B3LYP/6-31G (d, p can generate reliable geometry and related properties of the title compounds. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution. The good agreement between the experimental and theoretical spectra allowed positive assignment of the observed vibrational absorption bands. Finally, the calculation results were applied to simulate the Raman and IR spectra of the title compounds, which show agreement with the observed spectra.

Investigation of the neutron emission spectra of some deformed nuclei for (n, xn) reactions up to 26 MeV energy

International Nuclear Information System (INIS)

Kaplan, A.; Bueyuekuslu, H.; Tel, E.; Aydin, A.; Boeluekdemir, M.H.

2011-01-01

In this study, neutron-emission spectra produced by (n, xn) reactions up to 26 MeV for some deformed target nuclei as 165 Ho, 181 Ta, 184 W, 232 Th and 238 U have been investigated. Also, the mean free path parameter's effect for 9n, xn) neutron-emission spectra has been examined. In the calculations, pre-equilibrium neutron-emission spectra have been calculated by using new evaluated hybrid model and geometry dependent hybrid model, full exciton model and cascade exciton model. The reaction equilibrium component has been calculated by Weisskopf-Ewing model. The obtained results have been discussed and compared with the available experimental data and found agreement with each other. (author)

Mid-infrared emission and Raman spectra analysis of Er(3+)-doped oxyfluorotellurite glasses.

Science.gov (United States)

Chen, Fangze; Xu, Shaoqiong; Wei, Tao; Wang, Fengchao; Cai, Muzhi; Tian, Ying; Xu, Shiqing

2015-04-10

This paper reports on the spectroscopic and structural properties in Er(3+)-doped oxyfluorotellurite glasses. The compositional variation accounts for the evolutions of Raman spectra, Judd-Ofelt parameters, radiative properties, and fluorescent emission. It is found that, when maximum phonon energy changes slightly, phonon density plays a crucial role in quenching the 2.7 μm emission generated by the Er(3+):(4)I11/2→(4)I13/2 transition. The comparative low phonon density contributes strong 2.7 μm emission intensity. The high branching ratio (18.63%) and large emission cross section (0.95×10(-20)  cm(2)) demonstrate that oxyfluorotellurite glass contained with 50 mol.% TeO2 has potential application in the mid-infrared region laser.

Developing the Infrared PAH Emission Bands Into Calibrated Probes of Astrophysical Conditions with The NASA Ames PAH IR Spectroscopic Database

Science.gov (United States)

Boersma, Christiaan

We propose to quantitatively calibrate the PAH band strength ratios that have been traditionally used as qualitative proxies of PAH properties and linking PAH observables with local astrophysical conditions, thus developing PAHs into quantitative probes of astronomical environments. This will culminate in a toolbox (calibration charts) that can be used by PAH experts and non-PAH experts alike to unlock the information hidden in PAH emission sources that are part of the Spitzer and ISO archives. Furthermore, the proposed work is critical to mine the treasure trove of information JWST will return as it will capture, for the first time, the complete mid-infrared (IR) PAH spectrum with fully resolved features, through a single aperture, and along single lines-of-sight; making it possible to fully extract the information contained in the PAH spectra. In short, the work proposed here represents a major step in enabling the astronomical PAH model to reach its full potential as a diagnostic of the physical and chemical conditions in objects spanning the Universe. Polycyclic aromatic hydrocarbons (PAHs), a common and important reservoir of accessible carbon across the Universe, play an intrinsic part in the formation of stars, planets and possibly even life itself. While most PAH spectra appear quite similar, they differ in detail and contain a wealth of untapped information. Thanks to recent advances in laboratory studies and computer-based calculations of PAH spectra, the majority of which have been made at NASA Ames, coupled with the astronomical modeling tools we have developed, we can interpret the spectral details at levels never before possible. This enables us to extract local physical conditions and track subtle changes in these conditions at levels previously impossible. Building upon the tools and paradigms developed as part of the publicly available NASA Ames PAH IR Spectroscopic Database (PAHdb; www.astrochem.org/pahdb/), the purpose of our proposed research is

Bound-bound transitions in the emission spectra of Ba+-He excimer

Science.gov (United States)

Moroshkin, P.; Kono, K.

2016-05-01

We present an experimental and theoretical study of the emission and absorption spectra of the Ba+ ions and Ba+*He excimer quasimolecules in the cryogenic Ba-He plasma. We observe several spectral features in the emission spectrum, which we assign to the electronic transitions between bound states of the excimer correlating to the 6 2P3 /2 and 5 2D3 /2 ,5 /2 states of Ba+. The resulting Ba+(5 2DJ) He is a metastable electronically excited complex with orbital angular momentum L =2 , thus expanding the family of known metal-helium quasimolecules. It might be suitable for high-resolution spectroscopic studies and for the search for new polyatomic exciplex structures.

High-Resolution IR Absorption Spectroscopy of Polycyclic Aromatic Hydrocarbons in the 3-micrometers Region: Role of Periphery

Science.gov (United States)

Maltseva, Elena; Petrignani, Annemieke; Candian, Alessandra; Mackie, Cameron J.; Huang, Xinchuan; Lee, Timothy J.; Tielens, Alexander G. G. M.; Oomens, Jos; Buma, Wybren Jan

2017-01-01

In this work we report on high-resolution IR absorption studies that provide a detailed view on how the peripheral structure of irregular polycyclic aromatic hydrocarbons (PAHs) affects the shape and position of their 3-micrometers absorption band. To this purpose we present mass-selected, high-resolution absorption spectra of cold and isolated phenanthrene, pyrene, benz[a]antracene, chrysene, triphenylene, and perylene molecules in the 2950-3150 per cm range. The experimental spectra are compared with standard harmonic calculations, and anharmonic calculations using a modified version of the SPECTRO program that incorporates a Fermi resonance treatment utilizing intensity redistribution. We show that the 3-micrometers region is dominated by the effects of anharmonicity, resulting in many more bands than would have been expected in a purely harmonic approximation. Importantly, we find that anharmonic spectra as calculated by SPECTRO are in good agreement with the experimental spectra. Together with previously reported high-resolution spectra of linear acenes, the present spectra provide us with an extensive dataset of spectra of PAHs with a varying number of aromatic rings, with geometries that range from open to highly-condensed structures, and featuring CH groups in all possible edge configurations. We discuss the astrophysical implications of the comparison of these spectra on the interpretation of the appearance of the aromatic infrared 3-micrometers band, and on features such as the two-component emission character of this band and the 3-micrometers emission plateau.

Spatial-Resolved Measurement and Analysis of Extreme-Ultraviolet Emission Spectra from Laser-Produced Al Plasmas

International Nuclear Information System (INIS)

Cao Shi-Quan; Su Mao-Gen; Sun Dui-Xiong; Min Qi; Dong Chen-Zhong

2016-01-01

Extreme ultraviolet emission from laser-produced Al plasma is experimentally and theoretically investigated. Spatial-evolution emission spectra are measured by using the spatio-temporally resolved laser produced plasma technique. Based on the assumptions of a normalized Boltzmann distribution among the excited states and a steady-state collisional-radiative model, we succeed in reproducing the spectra at different detection positions, which are in good agreement with experiments. The decay curves about the electron temperature and electron density, as well as the fractions of individual Al ions and average ionization stage with increasing the detection distance are obtained by comparison with the experimental measurements. These parameters are critical points for deeply understanding the expanding and cooling of laser produced plasmas in vacuum. (paper)

On-the-fly ab initio semiclassical dynamics: Emission spectra of oligothiophenes

Science.gov (United States)

Wehrle, Marius; Sulc, Miroslav; Vanicek, Jiri

2014-03-01

We employ the thawed Gaussian approximation (TGA) [E. J. Heller, J. Chem. Phys. 62, 1544 (1975)] within an on-the-fly ab initio (OTF-AI) scheme to calculate the vibrationally resolved emission spectra of oligothiophenes up to five rings. OTF-AI-TGA is efficient enough to treat all vibrational degrees of freedom on an equal footing even in case of 5-oligothiophene (105 vibrational degrees of freedom), thus obviating the need for the crude global harmonic approximation, popular for large system. The experimental emission spectra have been almost perfectly reproduced. In order to provide a deeper insight into the associated physical and chemical processes, we present a systematic approach to assess the importance and to analyze the mutual coupling of individual vibrational degrees of freedom during the dynamics. This allows us to explain the changes in the vibrational line shapes of the oligothiophenes with increasing number of rings. Furthermore, we observe the dynamical interplay between quinoid and aromatic characters of individual rings in the oligothiophene chain during the dynamics and confirm that the quinoid character prevails in the center of the chain. This research was supported by the Swiss NSF Grant No. 200021_124936/1 and NCCR Molecular Ultrafast Science & Technology (MUST), and by the EPFL.

Inferring physical properties of galaxies from their emission-line spectra

Science.gov (United States)

Ucci, G.; Ferrara, A.; Gallerani, S.; Pallottini, A.

2017-02-01

We present a new approach based on Supervised Machine Learning algorithms to infer key physical properties of galaxies (density, metallicity, column density and ionization parameter) from their emission-line spectra. We introduce a numerical code (called GAME, GAlaxy Machine learning for Emission lines) implementing this method and test it extensively. GAME delivers excellent predictive performances, especially for estimates of metallicity and column densities. We compare GAME with the most widely used diagnostics (e.g. R23, [N II] λ6584/Hα indicators) showing that it provides much better accuracy and wider applicability range. GAME is particularly suitable for use in combination with Integral Field Unit spectroscopy, both for rest-frame optical/UV nebular lines and far-infrared/sub-millimeter lines arising from photodissociation regions. Finally, GAME can also be applied to the analysis of synthetic galaxy maps built from numerical simulations.

Study of Sequential Dexter Energy Transfer in High Efficient Phosphorescent White Organic Light-Emitting Diodes with Single Emissive Layer

Science.gov (United States)

Kim, Jin Wook; You, Seung Il; Kim, Nam Ho; Yoon, Ju-An; Cheah, Kok Wai; Zhu, Fu Rong; Kim, Woo Young

2014-11-01

In this study, we report our effort to realize high performance single emissive layer three color white phosphorescent organic light emitting diodes (PHOLEDs) through sequential Dexter energy transfer of blue, green and red dopants. The PHOLEDs had a structure of; ITO(1500 Å)/NPB(700 Å)/mCP:Firpic-x%:Ir(ppy)3-0.5%:Ir(piq)3-y%(300 Å)/TPBi(300 Å)/Liq(20 Å)/Al(1200 Å). The dopant concentrations of FIrpic, Ir(ppy)3 and Ir(piq)3 were adjusted and optimized to facilitate the preferred energy transfer processes attaining both the best luminous efficiency and CIE color coordinates. The presence of a deep trapping center for charge carriers in the emissive layer was confirmed by the observed red shift in electroluminescent spectra. White PHOLEDs, with phosphorescent dopant concentrations of FIrpic-8.0%:Ir(ppy)3-0.5%:Ir(piq)3-0.5% in the mCP host of the single emissive layer, had a maximum luminescence of 37,810 cd/m2 at 11 V and a luminous efficiency of 48.10 cd/A at 5 V with CIE color coordinates of (0.35, 0.41).

VUV emission spectra from binary rare gas mixtures near the resonance lines of Xe I and Kr I

CERN Document Server

Morozov, A; Gerasimov, G; Arnesen, A; Hallin, R

2003-01-01

Emission spectra of Xe-X (X = He, Ne, Ar and Kr) and of Kr-Y (Y = He, Ne and Ar) mixtures with low concentrations of the heavier gases (0.1-1%) and moderate total pressures (50-200 hPa) have been recorded near each of the two resonance lines of Xe and Kr in DC glow capillary discharges. The recorded intense emissions have narrow spectral profiles with FWHM of about 0.1 nm. The profiles are very similar in shape to profiles of known high resolution absorption spectra recorded at comparable gas pressures. A tentative identification of the emission structures is given, which involves transitions in heteronuclear molecules and quasimolecules between weakly-bound states.

Reactions of laser-ablated Co, Rh, and Ir with CO: Infrared spectra and density functional calculations of the metal carbonyl molecules, cations and anions in solid neon

International Nuclear Information System (INIS)

Zhou, M.; Andrews, L.

1999-01-01

Laser ablation produces metal atoms, cations, and electrons for reaction with CO during condensation in excess neon at 4 K. Infrared spectra are observed for the metal carbonyls, cations, and anions, which are identified from isotopic shifts ( 13 CO, C 18 O) and splittings using mixed isotopic precursors. Density functional calculations with pseudopotentials for Rh and Ir predict the observed carbonyl stretching frequencies within 1--2%. This characterization of the simple RhCO + , RhCO, and RhCO - (and Ir) species over a 350 cm -1 range provides a scale for comparison of larger catalytically active Rh and Ir carbonyl complexes in solution and on surfaces to estimate charge on the metal center. This work provides the first spectroscopic characterization of Rh and Ir carbonyl cations and anions except for the stable tetracarbonyl anions in solution

Properties of the Variation of the Infrared Emission of OH/IR Stars I. The K Band Light Curves

Directory of Open Access Journals (Sweden)

Kyung-Won Suh

2009-09-01

Full Text Available To study properties of the variation of the infrared emission of OH/IR stars, we collect and analyze the infrared observational data in K band for nine OH/IR stars. We use the observational data obtained for about three decades including recent data from the two micron all sky survey (2MASS and the deep near infrared survey of the southern sky (DENIS. We use Marquardt-Levenberg algorithm to determine the pulsation period and amplitude for each star and compare them with previous results of infrared and radio investigations.

HIGH-RESOLUTION IR ABSORPTION SPECTROSCOPY OF POLYCYCLIC AROMATIC HYDROCARBONS IN THE 3 μ m REGION: ROLE OF PERIPHERY

Energy Technology Data Exchange (ETDEWEB)

Maltseva, Elena; Petrignani, Annemieke; Buma, Wybren Jan [University of Amsterdam, Science Park 904, 1098 XH Amsterdam (Netherlands); Candian, Alessandra; Mackie, Cameron J.; Tielens, Alexander G. G. M. [Leiden Observatory, Niels Bohrweg 2, 2333 CA Leiden (Netherlands); Huang, Xinchuan [SETI Institute, 189 Bernardo Avenue, Suite 100, Mountain View, CA 94043 (United States); Lee, Timothy J. [NASA Ames Research Center, Moffett Field, California 94035-1000 (United States); Oomens, Jos, E-mail: w.j.buma@uva.nl [Radboud University, Toernooiveld 7, 6525 ED Nijmegen (Netherlands)

2016-11-01

In this work we report on high-resolution IR absorption studies that provide a detailed view on how the peripheral structure of irregular polycyclic aromatic hydrocarbons (PAHs) affects the shape and position of their 3 μ m absorption band. For this purpose, we present mass-selected, high-resolution absorption spectra of cold and isolated phenanthrene, pyrene, benz[a]antracene, chrysene, triphenylene, and perylene molecules in the 2950–3150 cm{sup −1} range. The experimental spectra are compared with standard harmonic calculations and anharmonic calculations using a modified version of the SPECTRO program that incorporates a Fermi resonance treatment utilizing intensity redistribution. We show that the 3 μ m region is dominated by the effects of anharmonicity, resulting in many more bands than would have been expected in a purely harmonic approximation. Importantly, we find that anharmonic spectra as calculated by SPECTRO are in good agreement with the experimental spectra. Together with previously reported high-resolution spectra of linear acenes, the present spectra provide us with an extensive data set of spectra of PAHs with a varying number of aromatic rings, with geometries that range from open to highly condensed structures, and featuring CH groups in all possible edge configurations. We discuss the astrophysical implications of the comparison of these spectra on the interpretation of the appearance of the aromatic infrared 3 μ m band, and on features such as the two-component emission character of this band and the 3 μ m emission plateau.

Interpretation of IR and Raman spectra of dopamine neurotransmitter and effect of hydrogen bond in HCl

Science.gov (United States)

Yadav, T.; Mukherjee, V.

2018-05-01

The potential energy scanning with respect to the different dihedral angles were performed to search possible numbers of dopamine (neutral) conformers and further, fifteen conformers of dopamine were identified on the basis of energy minima. Vibrational frequencies were calculated for all the conformers of dopamine. Density functional theory was employed to carry out all the computations. The exchange correlation functional B3LYP and the basis set 6-31++G(d,p) were included in DFT calculation. The FTIR and FT-Raman spectra of dopamine hydrochloride were also recorded in the spectral region 400-4000 cm-1 and 50-4000 cm-1 respectively. The normal coordinate analysis was also performed to scale DFT calculated force constants and to calculate potential energy distributions. The detailed vibrational spectral analysis and the assignments of the bands, done on the best-fit basis comparison of the experimentally obtained and theoretically calculated IR and Raman spectra, match quite well indicating DFT calculations as very accurate source of normal mode assignments. The interaction of the most stable conformer of dopamine with HCl was also studied to know the effect of hydrogen bond on its geometry and dynamics. The stability of the dopamine in isolated and protonated forms arising from hyperconjugative interactions was also analyzed by natural bond orbital analysis.

ON THE VIABILITY OF THE PAH MODEL AS AN EXPLANATION OF THE UNIDENTIFIED INFRARED EMISSION FEATURES

International Nuclear Information System (INIS)

Zhang, Yong; Kwok, Sun

2015-01-01

Polycyclic aromatic hydrocarbon (PAH) molecules are widely considered the preferred candidate for the carrier of the unidentified infrared emission bands observed in the interstellar medium and circumstellar envelopes. In this paper, we report the results of fitting a variety of non-PAH spectra (silicates, hydrogenated amorphous carbon, coal, and even artificial spectra) using the theoretical infrared spectra of PAHs from the NASA Ames PAH IR Spectroscopic Database. We show that these non-PAH spectra can be well fitted by PAH mixtures. This suggests that a general match between astronomical spectra and those of PAH mixtures does not necessarily provide definitive support for the PAH hypothesis

Infrared (1-12 μm) atomic and molecular emission signatures from energetic materials using laser-induced breakdown spectroscopy

Science.gov (United States)

Kumi Barimah, E.; Hömmerich, U.; Brown, E.; Yang, C. S.-C.; Trivedi, S. B.; Jin, F.; Wijewarnasuriya, P. S.; Samuels, A. C.; Snyder, A. P.

2013-05-01

Laser-induced breakdown spectroscopy (LIBS) is a powerful analytical technique to detect the elemental composition of solids, liquids, and gases in real time. For example, recent advances in UV-VIS LIBS have shown great promise for applications in chemical, biological, and explosive sensing. The extension of conventional UVVIS LIBS to the near-IR (NIR), mid-IR (MIR) and long wave infrared (LWIR) regions (~1-12 μm) offers the potential to provide additional information due to IR atomic and molecular signatures. In this work, a Q-switched Nd: YAG laser operating at 1064 nm was employed as the excitation source and focused onto several chlorate and nitrate compounds including KClO3, NaClO3, KNO3, and NaNO3 to produce intense plasma at the target surface. IR LIBS studies on background air, KCl , and NaCl were also included for comparison. All potassium and sodium containing samples revealed narrow-band, atomic-like emissions assigned to transitions of neutral alkali-metal atoms in accordance with the NIST atomic spectra database. In addition, first evidence of broad-band molecular LIBS signatures from chlorate and nitrate compounds were observed at ~10 μm and ~7.3 μm, respectively. The observed molecular emissions showed strong correlation with FTIR absorption spectra of the investigated materials.

Artificial neural networks as a tool for identity confirmation of infrared spectra

NARCIS (Netherlands)

Visser T; Luinge HJ; LOC

1995-01-01

Onderzoek is uitgevoerd naar de bruikbaarheid van kunstmatige neurale netwerken als criterium voor de identiteitsbevestiging van infrarood-(IR) spectra. Doel van het onderzoek is de identificatie van spectra met hoge ruisniveaus, verkregen met behulp van gecombineeerde gaschromatografie (GC)IR

Power-Law Template for IR Point Source Clustering

Science.gov (United States)

Addison, Graeme E.; Dunkley, Joanna; Hajian, Amir; Viero, Marco; Bond, J. Richard; Das, Sudeep; Devlin, Mark; Halpern, Mark; Hincks, Adam; Hlozek, Renee;

Vibrational investigation on FT-IR and FT-Raman spectra, IR intensity, Raman activity, peak resemblance, ideal estimation, standard deviation of computed frequencies analyses and electronic structure on 3-methyl-1,2-butadiene using HF and DFT (LSDA/B3LYP/B3PW91) calculations.

Science.gov (United States)

Ramalingam, S; Jayaprakash, A; Mohan, S; Karabacak, M

2011-11-01

FT-IR and FT-Raman (4000-100 cm(-1)) spectral measurements of 3-methyl-1,2-butadiene (3M12B) have been attempted in the present work. Ab-initio HF and DFT (LSDA/B3LYP/B3PW91) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, IR intensities and Raman activities. Complete vibrational assignments on the observed spectra are made with vibrational frequencies obtained by HF and DFT (LSDA/B3LYP/B3PW91) at 6-31G(d,p) and 6-311G(d,p) basis sets. The results of the calculations have been used to simulate IR and Raman spectra for the molecule that showed good agreement with the observed spectra. The potential energy distribution (PED) corresponding to each of the observed frequencies are calculated which confirms the reliability and precision of the assignment and analysis of the vibrational fundamentals modes. The oscillation of vibrational frequencies of butadiene due to the couple of methyl group is also discussed. A study on the electronic properties such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The thermodynamic properties of the title compound at different temperatures reveal the correlations between standard heat capacities (C) standard entropies (S), and standard enthalpy changes (H). Crown Copyright © 2011. Published by Elsevier B.V. All rights reserved.

THE SPECTACULAR RADIO-NEAR-IR-X-RAY JET OF 3C 111: THE X-RAY EMISSION MECHANISM AND JET KINEMATICS

Energy Technology Data Exchange (ETDEWEB)

Clautice, Devon; Perlman, Eric S. [Department of Physics and Space Sciences, Florida Institute of Technology, 150 W. University Boulevard, Melbourne, FL 32901 (United States); Georganopoulos, Markos [Department of Physics, University of Maryland—Baltimore County, 1000 Hilltop Circle, Baltimore, MD 21250 (United States); Lister, Matthew L.; Hogan, Brandon [Department of Physics and Astronomy, Purdue University, 525 Northwestern Avenue, West Lafayette, IN 47907 (United States); Tombesi, Francesco [Department of Astronomy, University of Maryland, College Park, MD 20742-2421 (United States); Cara, Mihai [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States); Marshall, Herman L. [Kavli Institute for Astrophysics and Space Research, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Kazanas, Demos [NASA’s Goddard Space Flight Center, Astrophysics Science Division, Code 663, Greenbelt, MD 20771 (United States)

2016-08-01

Relativistic jets are the most energetic manifestation of the active galactic nucleus (AGN) phenomenon. AGN jets are observed from the radio through gamma-rays and carry copious amounts of matter and energy from the sub-parsec central regions out to the kiloparsec and often megaparsec scale galaxy and cluster environs. While most spatially resolved jets are seen in the radio, an increasing number have been discovered to emit in the optical/near-IR and/or X-ray bands. Here we discuss a spectacular example of this class, the 3C 111 jet, housed in one of the nearest, double-lobed FR II radio galaxies known. We discuss new, deep Chandra and Hubble Space Telescope ( HST ) observations that reveal both near-IR and X-ray emission from several components of the 3C 111 jet, as well as both the northern and southern hotspots. Important differences are seen between the morphologies in the radio, X-ray, and near-IR bands. The long (over 100 kpc on each side), straight nature of this jet makes it an excellent prototype for future, deep observations, as it is one of the longest such features seen in the radio, near-IR/optical, and X-ray bands. Several independent lines of evidence, including the X-ray and broadband spectral shape as well as the implied velocity of the approaching hotspot, lead us to strongly disfavor the EC/CMB model and instead favor a two-component synchrotron model to explain the observed X-ray emission for several jet components. Future observations with NuSTAR , HST , and Chandra will allow us to further constrain the emission mechanisms.

Spontaneous emission spectra and quantum light-matter interactions from a strongly coupled quantum dot metal-nanoparticle system

DEFF Research Database (Denmark)

Van Vlack, C.; Kristensen, Philip Trøst; Hughes, S.

2012-01-01

the dot to the detector, we demonstrate that the strong-coupling regime should be observable in the far-field spontaneous emission spectrum, even at room temperature. The vacuum-induced emission spectra show that the usual vacuum Rabi doublet becomes a rich spectral triplet or quartet with two of the four...

Rapid identification of Chinese Sauce liquor from different fermentation positions with FT-IR spectroscopy

Science.gov (United States)

Li, Changwen; Wei, Jiping; Zhou, Qun; Sun, Suqin

2008-07-01

FT-IR and two-dimensional correlation spectroscopy (2D-IR) technology were applied to discriminate Chinese Sauce liquor from different fermentation positions (top, middle and bottom of fermentation cellar) for the first time. The liquors at top, middle and bottom of fermentation cellar, possessed the characteristic peaks at 1731 cm -1, 1733 cm -1 and 1602 cm -1, respectively. In the 2D correlation infrared spectra, the differences were amplified. A strong auto-peak at 1725 cm -1 showed in the 2D spectra of the Top Liquor, which indicated that the liquor might contain some ester compounds. Different from Top Liquor, three auto-peaks at 1695, 1590 and 1480 cm -1 were identified in 2D spectra of Middle Liquor, which were the characteristic absorption of acid, lactate. In 2D spectra of Bottom Liquor, two auto-peaks at 1570 and 1485 cm -1 indicated that lactate was the major component. As a result, FT-IR and 2D-IR correlation spectra technology provided a rapid and effective method for the quality analysis of the Sauce liquor.

Study on IR Properties of Reduced Graphene Oxide

Science.gov (United States)

Ma, Deyue; Li, Xiaoxia; Guo, Yuxiang; Zeng, Yurun

2018-01-01

Firstly, the reduced graphene oxide was prepared by modified hummer method and characterized. Then, the complex refractive index of reduced graphene oxide in IR band was tested and its IR absorption and radiation properties were researched by correlated calculation. The results show that reduced graphene oxide prepared by hummer method are multilayered graphene with defects and functional groups on its surface. Its absorption in near and far IR bands is strong, but it’s weaker in middle IR band. At the IR atmosphere Window, its normal spectral emissivity decreases with wavelength increasing, and its total normal spectral emissivity in 3 ∼ 5μm and 8 ∼ 14μm are 0.75 and 0.625, respectively. Therefore, reduced graphene oxide can be used as IR absorption and coating materials and have a great potential in microwave and infrared compatible materials.

Spectra of alkali atoms

International Nuclear Information System (INIS)

Santoso, Budi; Arumbinang, Haryono.

1981-01-01

Emission spectra of alkali atoms has been determined by using spectrometer at the ultraviolet to infra red waves range. The spectra emission can be obtained by absorption spectrophotometric analysis. Comparative evaluations between experimental data and data handbook obtained by spark method were also presented. (author tr.)

A new tridentate Schiff base Cu(II) complex: synthesis, experimental and theoretical studies on its crystal structure, FT-IR and UV-Visible spectra.

Science.gov (United States)

Saheb, Vahid; Sheikhshoaie, Iran; Setoodeh, Nasim; Rudbari, Hadi Amiri; Bruno, Giuseppe

2013-06-01

A new Cu(II) complex [Cu(L)(NCS)] has been synthesized, using 1-(N-salicylideneimino)-2-(N,N-methyl)-aminoethane as tridentate ONN donor Schiff base ligand (HL). The dark green crystals of the compound are used for single-crystal X-ray analysis and measuring Fourier Transform Infrared (FT-IR) and UV-Visible spectra. Electronic structure calculations at the B3LYP and MP2 levels of theory are performed to optimize the molecular geometry and to calculate the UV-Visible and FT-IR spectra of the compound. Vibrational assignments and analysis of the fundamental modes of the compound are performed. Time-dependent density functional theory (TD-DFT) method is used to calculate the electronic transitions of the complex. A scaling factor of 1.015 is obtained for vibrational frequencies computed at the B3LYP level using basis sets 6-311G(d,p). It is found that solvent has a profound effect on the electronic absorption spectrum. The UV-Visible spectrum of the complex recorded in DMSO and DMF solution can be correctly predicted by a model in which DMSO and DMF molecules are coordinated to the central Cu atom via their oxygen atoms. Copyright © 2013 Elsevier B.V. All rights reserved.

Deconvolution of Thermal Emissivity Spectra of Mercury to their Endmember Counterparts measured in Simulated Mercury Surface Conditions

Science.gov (United States)

Varatharajan, I.; D'Amore, M.; Maturilli, A.; Helbert, J.; Hiesinger, H.

2017-12-01

The Mercury Radiometer and Thermal Imaging Spectrometer (MERTIS) payload of ESA/JAXA Bepicolombo mission to Mercury will map the thermal emissivity at wavelength range of 7-14 μm and spatial resolution of 500 m/pixel [1]. Mercury was also imaged at the same wavelength range using the Boston University's Mid-Infrared Spectrometer and Imager (MIRSI) mounted on the NASA Infrared Telescope Facility (IRTF) on Mauna Kea, Hawaii with the minimum spatial coverage of 400-600km/spectra which blends all rocks, minerals, and soil types [2]. Therefore, the study [2] used quantitative deconvolution algorithm developed by [3] for spectral unmixing of this composite thermal emissivity spectrum from telescope to their respective areal fractions of endmember spectra; however, the thermal emissivity of endmembers used in [2] is the inverted reflectance measurements (Kirchhoff's law) of various samples measured at room temperature and pressure. Over a decade, the Planetary Spectroscopy Laboratory (PSL) at the Institute of Planetary Research (PF) at the German Aerospace Center (DLR) facilitates the thermal emissivity measurements under controlled and simulated surface conditions of Mercury by taking emissivity measurements at varying temperatures from 100-500°C under vacuum conditions supporting MERTIS payload. The measured thermal emissivity endmember spectral library therefore includes major silicates such as bytownite, anorthoclase, synthetic glass, olivine, enstatite, nepheline basanite, rocks like komatiite, tektite, Johnson Space Center lunar simulant (1A), and synthetic powdered sulfides which includes MgS, FeS, CaS, CrS, TiS, NaS, and MnS. Using such specialized endmember spectral library created under Mercury's conditions significantly increases the accuracy of the deconvolution model results. In this study, we revisited the available telescope spectra and redeveloped the algorithm by [3] by only choosing the endmember spectral library created at PSL for unbiased model

Method of fission product beta spectra measurements for predicting reactor anti-neutrino emission

Energy Technology Data Exchange (ETDEWEB)

Asner, D.M.; Burns, K.; Campbell, L.W.; Greenfield, B.; Kos, M.S., E-mail: markskos@gmail.com; Orrell, J.L.; Schram, M.; VanDevender, B.; Wood, L.S.; Wootan, D.W.

2015-03-11

The nuclear fission process that occurs in the core of nuclear reactors results in unstable, neutron-rich fission products that subsequently beta decay and emit electron antineutrinos. These reactor neutrinos have served neutrino physics research from the initial discovery of the neutrino to today's precision measurements of neutrino mixing angles. The prediction of the absolute flux and energy spectrum of the emitted reactor neutrinos hinges upon a series of seminal papers based on measurements performed in the 1970s and 1980s. The steadily improving reactor neutrino measurement techniques and recent reconsiderations of the agreement between the predicted and observed reactor neutrino flux motivates revisiting the underlying beta spectra measurements. A method is proposed to use an accelerator proton beam delivered to an engineered target to yield a neutron field tailored to reproduce the neutron energy spectrum present in the core of an operating nuclear reactor. Foils of the primary reactor fissionable isotopes placed in this tailored neutron flux will ultimately emit beta particles from the resultant fission products. Measurement of these beta particles in a time projection chamber with a perpendicular magnetic field provides a distinctive set of systematic considerations for comparison to the original seminal beta spectra measurements. Ancillary measurements such as gamma-ray emission and post-irradiation radiochemical analysis will further constrain the absolute normalization of beta emissions per fission. The requirements for unfolding the beta spectra measured with this method into a predicted reactor neutrino spectrum are explored.

Completely automated open-path FT-IR spectrometry.

Science.gov (United States)

Griffiths, Peter R; Shao, Limin; Leytem, April B

2009-01-01

Atmospheric analysis by open-path Fourier-transform infrared (OP/FT-IR) spectrometry has been possible for over two decades but has not been widely used because of the limitations of the software of commercial instruments. In this paper, we describe the current state-of-the-art of the hardware and software that constitutes a contemporary OP/FT-IR spectrometer. We then describe advances that have been made in our laboratory that have enabled many of the limitations of this type of instrument to be overcome. These include not having to acquire a single-beam background spectrum that compensates for absorption features in the spectra of atmospheric water vapor and carbon dioxide. Instead, an easily measured "short path-length" background spectrum is used for calculation of each absorbance spectrum that is measured over a long path-length. To accomplish this goal, the algorithm used to calculate the concentrations of trace atmospheric molecules was changed from classical least-squares regression (CLS) to partial least-squares regression (PLS). For calibration, OP/FT-IR spectra are measured in pristine air over a wide variety of path-lengths, temperatures, and humidities, ratioed against a short-path background, and converted to absorbance; the reference spectrum of each analyte is then multiplied by randomly selected coefficients and added to these background spectra. Automatic baseline correction for small molecules with resolved rotational fine structure, such as ammonia and methane, is effected using wavelet transforms. A novel method of correcting for the effect of the nonlinear response of mercury cadmium telluride detectors is also incorporated. Finally, target factor analysis may be used to detect the onset of a given pollutant when its concentration exceeds a certain threshold. In this way, the concentration of atmospheric species has been obtained from OP/FT-IR spectra measured at intervals of 1 min over a period of many hours with no operator intervention.

Rotation-vibration interactions in the spectra of polycyclic aromatic hydrocarbons: Quinoline as a test-case species

International Nuclear Information System (INIS)

Pirali, O.; Gruet, S.; Kisiel, Z.; Goubet, M.; Martin-Drumel, M. A.; Cuisset, A.; Hindle, F.; Mouret, G.

2015-01-01

Polycyclic aromatic hydrocarbons (PAHs) are highly relevant for astrophysics as possible, though controversial, carriers of the unidentified infrared emission bands that are observed in a number of different astronomical objects. In support of radio-astronomical observations, high resolution laboratory spectroscopy has already provided the rotational spectra in the vibrational ground state of several molecules of this type, although the rotational study of their dense infrared (IR) bands has only recently become possible using a limited number of experimental set-ups. To date, all of the rotationally resolved data have concerned unperturbed spectra. We presently report the results of a high resolution study of the three lowest vibrational states of quinoline C 9 H 7 N, an N-bearing naphthalene derivative. While the pure rotational ground state spectrum of quinoline is unperturbed, severe complications appear in the spectra of the ν 45 and ν 44 vibrational modes (located at about 168 cm −1 and 178 cm −1 , respectively). In order to study these effects in detail, we employed three different and complementary experimental techniques: Fourier-transform microwave spectroscopy, millimeter-wave spectroscopy, and Fourier-transform far-infrared spectroscopy with a synchrotron radiation source. Due to the high density of states in the IR spectra of molecules as large as PAHs, perturbations in the rotational spectra of excited states should be ubiquitous. Our study identifies for the first time this effect and provides some insights into an appropriate treatment of such perturbations

Rotation-vibration interactions in the spectra of polycyclic aromatic hydrocarbons: Quinoline as a test-case species

Science.gov (United States)

Pirali, O.; Kisiel, Z.; Goubet, M.; Gruet, S.; Martin-Drumel, M. A.; Cuisset, A.; Hindle, F.; Mouret, G.

2015-03-01

Polycyclic aromatic hydrocarbons (PAHs) are highly relevant for astrophysics as possible, though controversial, carriers of the unidentified infrared emission bands that are observed in a number of different astronomical objects. In support of radio-astronomical observations, high resolution laboratory spectroscopy has already provided the rotational spectra in the vibrational ground state of several molecules of this type, although the rotational study of their dense infrared (IR) bands has only recently become possible using a limited number of experimental set-ups. To date, all of the rotationally resolved data have concerned unperturbed spectra. We presently report the results of a high resolution study of the three lowest vibrational states of quinoline C9H7N, an N-bearing naphthalene derivative. While the pure rotational ground state spectrum of quinoline is unperturbed, severe complications appear in the spectra of the ν45 and ν44 vibrational modes (located at about 168 cm-1 and 178 cm-1, respectively). In order to study these effects in detail, we employed three different and complementary experimental techniques: Fourier-transform microwave spectroscopy, millimeter-wave spectroscopy, and Fourier-transform far-infrared spectroscopy with a synchrotron radiation source. Due to the high density of states in the IR spectra of molecules as large as PAHs, perturbations in the rotational spectra of excited states should be ubiquitous. Our study identifies for the first time this effect and provides some insights into an appropriate treatment of such perturbations.

Rotation-vibration interactions in the spectra of polycyclic aromatic hydrocarbons: Quinoline as a test-case species

Energy Technology Data Exchange (ETDEWEB)

Pirali, O.; Gruet, S. [AILES Beamline, Synchrotron SOLEIL, l’Orme des Merisiers, Saint-Aubin, 91192 Gif-sur-Yvette cedex (France); Institut des Sciences Moléculaires d’Orsay, UMR8214 CNRS – Université Paris-Sud, Bât. 210, 91405 Orsay cedex (France); Kisiel, Z. [Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Goubet, M. [Laboratoire de Physique des Lasers, Atomes et Molécules, UMR 8523 CNRS - Université Lille 1, Bâtiment P5, F-59655 Villeneuve d’Ascq Cedex (France); Martin-Drumel, M. A.; Cuisset, A.; Hindle, F.; Mouret, G. [Laboratoire de Physico-Chimie de l’Atmosphère, EA-4493, Université du Littoral – Côte d’Opale, 59140 Dunkerque (France)

2015-03-14

Polycyclic aromatic hydrocarbons (PAHs) are highly relevant for astrophysics as possible, though controversial, carriers of the unidentified infrared emission bands that are observed in a number of different astronomical objects. In support of radio-astronomical observations, high resolution laboratory spectroscopy has already provided the rotational spectra in the vibrational ground state of several molecules of this type, although the rotational study of their dense infrared (IR) bands has only recently become possible using a limited number of experimental set-ups. To date, all of the rotationally resolved data have concerned unperturbed spectra. We presently report the results of a high resolution study of the three lowest vibrational states of quinoline C{sub 9}H{sub 7}N, an N-bearing naphthalene derivative. While the pure rotational ground state spectrum of quinoline is unperturbed, severe complications appear in the spectra of the ν{sub 45} and ν{sub 44} vibrational modes (located at about 168 cm{sup −1} and 178 cm{sup −1}, respectively). In order to study these effects in detail, we employed three different and complementary experimental techniques: Fourier-transform microwave spectroscopy, millimeter-wave spectroscopy, and Fourier-transform far-infrared spectroscopy with a synchrotron radiation source. Due to the high density of states in the IR spectra of molecules as large as PAHs, perturbations in the rotational spectra of excited states should be ubiquitous. Our study identifies for the first time this effect and provides some insights into an appropriate treatment of such perturbations.

Outer atmospheres of cool stars. XII - A survey of IUE ultraviolet emission line spectra of cool dwarf stars

Science.gov (United States)

Linsky, J. L.; Bornmann, P. L.; Carpenter, K. G.; Hege, E. K.; Wing, R. F.; Giampapa, M. S.; Worden, S. P.

1982-01-01

Quantitative information is obtained on the chromospheres and transition regions of M dwarf stars, in order to determine how the outer atmospheres of dMe stars differ from dM stars and how they compare with the outer atmospheres of quiet and active G and K type dwarfs. IUE spectra of six dMe and four dM stars, together with ground-based photometry and spectroscopy of the Balmer and Ca II H and K lines, show no evidence of flares. It is concluded, regarding the quiescent behavior of these stars, that emission-line spectra resemble that of the sun and contain emission lines formed in regions with 4000-20,000 K temperatures that are presumably analogous to the solar chromosphere, as well as regions with temperatures of 20,000-200,000 K that are presumably analogous to the solar transition region. Emission-line surface fluxes are proportional to the emission measure over the range of temperatures at which the lines are formed.

α particle induced scintillation in dense gaseous argon: emission spectra and temporal behavior of its ionic component

International Nuclear Information System (INIS)

Carvalho, M.J.; Klein, G.

1980-01-01

The scintillation induced by α particles in dense gaseous argon (above 1 atm) has been studied. The electric field dependence of the scintillation, shows that the second continuum (centred around 1270A) stems from the neutral as well as from the ionic species, initially created by the impinging particle. Intensity decay curves and emission spectra of these neutral excitation and ionic components were determined. Time constants suggest that the recombination mechanism is responsible for a delayed formation of the second continuum states, 1 Σ + sub(u) and 3 Σ + sub(u). The third continuum of the emission spectra, which spreads at longer wavelengths, from 1600A to 2800A, is field independent

Parallel β-sheet vibrational couplings revealed by 2D IR spectroscopy of an isotopically labeled macrocycle: quantitative benchmark for the interpretation of amyloid and protein infrared spectra.

Science.gov (United States)

Woys, Ann Marie; Almeida, Aaron M; Wang, Lu; Chiu, Chi-Cheng; McGovern, Michael; de Pablo, Juan J; Skinner, James L; Gellman, Samuel H; Zanni, Martin T

2012-11-21

Infrared spectroscopy is playing an important role in the elucidation of amyloid fiber formation, but the coupling models that link spectra to structure are not well tested for parallel β-sheets. Using a synthetic macrocycle that enforces a two stranded parallel β-sheet conformation, we measured the lifetimes and frequency for six combinations of doubly (13)C═(18)O labeled amide I modes using 2D IR spectroscopy. The average vibrational lifetime of the isotope labeled residues was 550 fs. The frequencies of the labels ranged from 1585 to 1595 cm(-1), with the largest frequency shift occurring for in-register amino acids. The 2D IR spectra of the coupled isotope labels were calculated from molecular dynamics simulations of a series of macrocycle structures generated from replica exchange dynamics to fully sample the conformational distribution. The models used to simulate the spectra include through-space coupling, through-bond coupling, and local frequency shifts caused by environment electrostatics and hydrogen bonding. The calculated spectra predict the line widths and frequencies nearly quantitatively. Historically, the characteristic features of β-sheet infrared spectra have been attributed to through-space couplings such as transition dipole coupling. We find that frequency shifts of the local carbonyl groups due to nearest neighbor couplings and environmental factors are more important, while the through-space couplings dictate the spectral intensities. As a result, the characteristic absorption spectra empirically used for decades to assign parallel β-sheet secondary structure arises because of a redistribution of oscillator strength, but the through-space couplings do not themselves dramatically alter the frequency distribution of eigenstates much more than already exists in random coil structures. Moreover, solvent exposed residues have amide I bands with >20 cm(-1) line width. Narrower line widths indicate that the amide I backbone is solvent

FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2,6-diphenylpiperidin-4-one: DFT method.

Science.gov (United States)

Subashchandrabose, S; Saleem, H; Erdogdu, Y; Rajarajan, G; Thanikachalam, V

2011-11-01

FT-Raman and FT-IR spectra were recorded for 3-pentyl-2,6-diphenylpiperidin-4-one (PDPO) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, infrared and the Raman scattering intensities were computed using DFT/6-31G(d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the infrared and Raman spectra, based on the total energy distribution (TED) of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated and compared with X-ray diffraction data. This comparison was good agreement. The intra-molecular charge transfer was calculated by means of natural bond orbital analysis (NBO). Hyperconjugative interaction energy was more during the π-π* transition. Energy gap of the molecule was found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculation. Copyright © 2011 Elsevier B.V. All rights reserved.

IR spectra and structure of glasses in the BaO-WO3-P2O5 system

International Nuclear Information System (INIS)

Miroshnichenko, O.Ya.; Mombelli, V.V.

1979-01-01

Studied are IR absorption spectra and determined are the main structural characteristics of tungstophosphate glasses of the BaO-WO 3 -P 2 O 5 system in all the area of glass formation. It is shown that the main structural components of their anion network are phosphate chains consisting of PO 4 tetrahedrons and tungstate chains consisting of WO 4 tetrahedrons and of WO 6 octahedrons. These chains are connected by P-O-W bridges into three-dimentional tungstophosphate network, where the ratio of phosphate and tungstate structural units and their polymerization degree change without limits depending on the glass composition. Analysis of concentration frequency dependence and spectral band intensity permit to clarify the effect of each component on the glass structure in all the area of glass formation of the triple system

Ultraviolet spectra of planetary nebulae

International Nuclear Information System (INIS)

Harrington, J.P.; Seaton, M.J.; Adams, S.; Lutz, J.H.

1982-01-01

A detailed study of NGC 7662 is based on UV results obtained from 15 IUE spectra and on observations of other workers at optical, IR and radio wavelengths. Improved techniques are used to extract IUE data for an extended source. Relative fluxes in the different apertures which have been used are obtained using the brightness contours of Coleman, Reay and Worswick. There is close agreement between the reddening deduced from the ratios He II (lambda 1640)/(lambda 4686) and (radio)/(Hβ) and the nebular continuum emission observed with the IUE large slots agrees closely with that predicted using absolute radio and Hβ fluxes. The fluxes in nebular emission lines observed with the small slots are smaller than expected from brightness distributions; it is concluded that, for an extended source, the small slots have aperture transmission factors of 0.85 for SWP and 0.46 for LWR. The central star is fainter than has been previously supposed (by more than two magnitudes). The blackbody He II Zanstra temperature of 113 000 K is consistent with the UV colour temperature. Previous work on colour temperatures of central stars is discussed critically. Two models are discussed. (author)

Transition probabilities of Ce I obtained from Boltzmann analysis of visible and near-infrared emission spectra

Science.gov (United States)

Nitz, D. E.; Curry, J. J.; Buuck, M.; DeMann, A.; Mitchell, N.; Shull, W.

2018-02-01

We report radiative transition probabilities for 5029 emission lines of neutral cerium within the wavelength range 417-1110 nm. Transition probabilities for only 4% of these lines have been previously measured. These results are obtained from a Boltzmann analysis of two high resolution Fourier transform emission spectra used in previous studies of cerium, obtained from the digital archives of the National Solar Observatory at Kitt Peak. The set of transition probabilities used for the Boltzmann analysis are those published by Lawler et al (2010 J. Phys. B: At. Mol. Opt. Phys. 43 085701). Comparisons of branching ratios and transition probabilities for lines common to the two spectra provide important self-consistency checks and test for the presence of self-absorption effects. Estimated 1σ uncertainties for our transition probability results range from 10% to 18%.

Excitation-emission spectra and fluorescence quantum yields for fresh and aged biogenic secondary organic aerosols

Energy Technology Data Exchange (ETDEWEB)

Lee, Hyun Ji; Laskin, Alexander; Laskin, Julia; Nizkorodov, Sergey A.

2013-05-10

Certain biogenic secondary organic aerosols (SOA) become absorbent and fluorescent when exposed to reduced nitrogen compounds such as ammonia, amines and their salts. Fluorescent SOA may potentially be mistaken for biological particles by detection methods relying on fluorescence. This work quantifies the spectral distribution and effective quantum yields of fluorescence of SOA generated from two monoterpenes, limonene and a-pinene, and two different oxidants, ozone (O3) and hydroxyl radical (OH). The SOA was generated in a smog chamber, collected on substrates, and aged by exposure to ~100 ppb ammonia vapor in air saturated with water vapor. Absorption and excitation-emission matrix (EEM) spectra of aqueous extracts of aged and control SOA samples were measured, and the effective absorption coefficients and fluorescence quantum yields (~0.005 for 349 nm excitation) were determined from the data. The strongest fluorescence for the limonene-derived SOA was observed for excitation = 420+- 50 nm and emission = 475 +- 38 nm. The window of the strongest fluorescence shifted to excitation = 320 +- 25 nm and emission = 425 +- 38 nm for the a-pinene-derived SOA. Both regions overlap with the excitation-emission matrix (EEM) spectra of some of the fluorophores found in primary biological aerosols. Our study suggests that, despite the low quantum yield, the aged SOA particles should have sufficient fluorescence intensities to interfere with the fluorescence detection of common bioaerosols.

Application of PCA and SIMCA statistical analysis of FT-IR spectra for the classification and identification of different slag types with environmental origin.

Science.gov (United States)

Stumpe, B; Engel, T; Steinweg, B; Marschner, B

2012-04-03

In the past, different slag materials were often used for landscaping and construction purposes or simply dumped. Nowadays German environmental laws strictly control the use of slags, but there is still a remaining part of 35% which is uncontrolled dumped in landfills. Since some slags have high heavy metal contents and different slag types have typical chemical and physical properties that will influence the risk potential and other characteristics of the deposits, an identification of the slag types is needed. We developed a FT-IR-based statistical method to identify different slags classes. Slags samples were collected at different sites throughout various cities within the industrial Ruhr area. Then, spectra of 35 samples from four different slags classes, ladle furnace (LF), blast furnace (BF), oxygen furnace steel (OF), and zinc furnace slags (ZF), were determined in the mid-infrared region (4000-400 cm(-1)). The spectra data sets were subject to statistical classification methods for the separation of separate spectral data of different slag classes. Principal component analysis (PCA) models for each slag class were developed and further used for soft independent modeling of class analogy (SIMCA). Precise classification of slag samples into four different slag classes were achieved using two different SIMCA models stepwise. At first, SIMCA 1 was used for classification of ZF as well as OF slags over the total spectral range. If no correct classification was found, then the spectrum was analyzed with SIMCA 2 at reduced wavenumbers for the classification of LF as well as BF spectra. As a result, we provide a time- and cost-efficient method based on FT-IR spectroscopy for processing and identifying large numbers of environmental slag samples.

State-of-the art comparability of corrected emission spectra. 2. Field laboratory assessment of calibration performance using spectral fluorescence standards.

Science.gov (United States)

Resch-Genger, Ute; Bremser, Wolfram; Pfeifer, Dietmar; Spieles, Monika; Hoffmann, Angelika; DeRose, Paul C; Zwinkels, Joanne C; Gauthier, François; Ebert, Bernd; Taubert, R Dieter; Voigt, Jan; Hollandt, Jörg; Macdonald, Rainer

2012-05-01

In the second part of this two-part series on the state-of-the-art comparability of corrected emission spectra, we have extended this assessment to the broader community of fluorescence spectroscopists by involving 12 field laboratories that were randomly selected on the basis of their fluorescence measuring equipment. These laboratories performed a reference material (RM)-based fluorometer calibration with commercially available spectral fluorescence standards following a standard operating procedure that involved routine measurement conditions and the data evaluation software LINKCORR developed and provided by the Federal Institute for Materials Research and Testing (BAM). This instrument-specific emission correction curve was subsequently used for the determination of the corrected emission spectra of three test dyes, X, QS, and Y, revealing an average accuracy of 6.8% for the corrected emission spectra. This compares well with the relative standard uncertainties of 4.2% for physical standard-based spectral corrections demonstrated in the first part of this study (previous paper in this issue) involving an international group of four expert laboratories. The excellent comparability of the measurements of the field laboratories also demonstrates the effectiveness of RM-based correction procedures.

Detector Sampling of Optical/IR Spectra: How Many Pixels per FWHM?

Science.gov (United States)

Robertson, J. Gordon

2017-08-01

Most optical and IR spectra are now acquired using detectors with finite-width pixels in a square array. Each pixel records the received intensity integrated over its own area, and pixels are separated by the array pitch. This paper examines the effects of such pixellation, using computed simulations to illustrate the effects which most concern the astronomer end-user. It is shown that coarse sampling increases the random noise errors in wavelength by typically 10-20 % at 2 pixels per Full Width at Half Maximum, but with wide variation depending on the functional form of the instrumental Line Spread Function (i.e. the instrumental response to a monochromatic input) and on the pixel phase. If line widths are determined, they are even more strongly affected at low sampling frequencies. However, the noise in fitted peak amplitudes is minimally affected by pixellation, with increases less than about 5%. Pixellation has a substantial but complex effect on the ability to see a relative minimum between two closely spaced peaks (or relative maximum between two absorption lines). The consistent scale of resolving power presented by Robertson to overcome the inadequacy of the Full Width at Half Maximum as a resolution measure is here extended to cover pixellated spectra. The systematic bias errors in wavelength introduced by pixellation, independent of signal/noise ratio, are examined. While they may be negligible for smooth well-sampled symmetric Line Spread Functions, they are very sensitive to asymmetry and high spatial frequency sub-structure. The Modulation Transfer Function for sampled data is shown to give a useful indication of the extent of improperly sampled signal in an Line Spread Function. The common maxim that 2 pixels per Full Width at Half Maximum is the Nyquist limit is incorrect and most Line Spread Functions will exhibit some aliasing at this sample frequency. While 2 pixels per Full Width at Half Maximum is nevertheless often an acceptable minimum for

Emission spectra from AlN and GaN doped with rare earth elements

International Nuclear Information System (INIS)

Choi, Sung Woo; Emura, Shuichi; Kimura, Shigeya; Kim, Moo Seong; Zhou Yikai; Teraguchi, Nobuaki; Suzuki, Akira; Yanase, Akira; Asahi, Hajime

2006-01-01

Luminescent properties of GaN and AlN based semiconductors containing rare earth metals of Gd and Dy are studied. Cathodoluminescent spectra from AlGdN show a clear and sharp peak at 318 nm following LO phonon satellites. Photoluminescence spectra from GaDyN by the above-gap excitation also show several peaks in addition to the broad luminescence band emission. For GaGdN, the sharp PL peaks are also observed at 650 and 670 nm, and they are assigned to the intra-f orbital transitions by their time decay measurements. The broad band at around 365 nm for AlGdN, 505 nm for GaGdN and GaDyN are commonly observed. The origin of these broad bands is discussed

Measurement and analysis of double-differential neutron emission spectra in (P,N) and (α,N) reactions

International Nuclear Information System (INIS)

Okamoto, K.; Mehta, M.K.

1988-05-01

The second IAEA Research Co-ordination Meeting on Measurement and Analysis of Double-Differential Neutron Emission Spectra in (p,n) and (α,n) Reactions was convened by the IAEA Nuclear Data Section at the IAEA Headquarters in Vienna during 8-10 February, 1988. The main objectives of the Co-ordinated Research Project for which this meeting was held are (i) to extract systematic information about nuclear level densities as a function of excitation energy by analysing the neutron emission spectra from (p,n) and (α,n) reactions on properly selected targets and bombarding energy range, and (ii) to parametrize this information into appropriate phenomenological models to enable reliable extrapolation for general use of level density information in basic and applied nuclear physics related problems. Detailed conclusions and recommendations, together with a summary of the programme during 1988/1989 are attached in the Appendices

Oxadiazole-carbazole polymer (POC)-Ir(ppy)3 tunable emitting composites

Science.gov (United States)

Bruno, Annalisa; Borriello, Carmela; Di Luccio, Tiziana; Sessa, Lucia; Concilio, Simona; Haque, Saif A.; Minarini, Carla

2017-04-01

POC polymer is an oxadiazole-carbazole copolymer we have previously synthetized and established as light emitting material in Organic Light Emitting Devices (OLEDs), although POC quantum yield emission efficiency and color purity still need to be enhanced. On the other hand, tris[2-phenylpyridinato-C2,N]iridium(III) (Ir(ppy)3) complexes, namely Ir(ppy)3 are among the brightest luminophores employed in green light emitting devices. Our aim, in this work, is to take advantage of Ir(ppy)3 bright emission by combining the Ir complex with blue emitting POC to obtain tunable light emitting composites over a wide range of the visible spectrum. Here we have investigated the optical proprieties POC based nanocomposites with different concentrations of Ir(ppy)3, ranging from 1 to 10 wt%. Both spectral and time resolved fluorescence measurements show an efficient energy transfer from the polymer to the dopants, resulting in white-emitting composites. The most intense and stable emission has been found when POC was doped with about 5 wt% concentration of Ir(ppy)3.

FT-IR, FT-Raman, UV spectra and DFT calculations on monomeric and dimeric structure of 2-amino-5-bromobenzoic acid.

Science.gov (United States)

Karabacak, Mehmet; Cinar, Mehmet

2012-02-01

In this work, the molecular conformation, vibrational and electronic transition analysis of 2-amino-5-bromobenzoic acid (2A5BrBA) were presented for the ground state using experimental techniques (FT-IR, FT-Raman and UV) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-311++G(d,p) basis set. FT-IR and FT-Raman spectra were recorded in the regions of 400-4000 cm(-1) and 50-4000 cm(-1), respectively. There are four conformers, C1, C2, C3 and C4 for this molecule. The geometrical parameters, energies and wavenumbers have been obtained for all four conformers. The computational results diagnose the most stable conformer of 2A5BrBA as the C1 form. The complete assignments of fundamental vibrations were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Raman activities calculated by DFT method have been converted to the corresponding Raman intensities using Raman scattering theory. The UV spectra of investigated compound were recorded in the region of 200-400 nm for ethanol and water solutions. The electronic properties were evaluated with help of time-dependent DFT (TD-DFT) theoretically and results were compared with experimental observations. The thermodynamic properties of the studied compound at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures. The observed and the calculated geometric parameters, vibrational wavenumbers and electronic transitions were compared with observed data and found to be in good agreement. Copyright © 2011 Elsevier B.V. All rights reserved.

Emission spectra of phosphor MgSO4 doped with Dy and Mn

International Nuclear Information System (INIS)

Zhang Chunxiang; Chen Lixin; Tang Qiang; Luo Daling; Qiu Zhiren

2001-01-01

Emission spectra of phosphor MgSO 4 doped with Dy and Dy/Mn were measured with an optical multichannel analyzer and a linear heating system whose temperature was controlled by a microcomputer. The emission spectrum bands at 480 nm and 580 nm of phosphor MgSO 4 doped with Dy were observed in the three dimensional (3D) glow curves. Compared with the 3D spectrum of CaSO 4 :Dy and the spectrum bands of MgSO 4 :Dy shows the same wavelengths which resulted from the quantum transitions among the energy levels of Dy 3 '+ ions. The intensities of the glow peaks in both spectrum bands (480 nm and 580 nm) of phosphor MgSO 4 doped with Dy/Mn were dramatically reduced except the 380 degree C glow peak

The Electronic Structure and Spectra of Triphenylamines Functionalized by Phenylethynyl Groups

Science.gov (United States)

Baryshnikov, G. V.; Minaeva, V. A.; Minaev, B. F.; Grigoras, M.

2018-01-01

We study the features of the electronic structure and the IR, UV, and visible spectra of a series of triphenylamines substituted with phenylethynyl groups. The analysis is performed at the level of the density functional theory (DFT) and its nonstationary version in comparison with the experimental data of IR and electron spectroscopy. It is shown that, in the excited state, there is a change in the alternation of single, double, and triple bonds in accordance with the character of bonding and antibonding in the lowest vacant molecular orbital. The gradual introduction of additional phenylethynyl groups does not cause frequency shifts in the IR spectra of the molecules under study, but significantly affects the intensity of the corresponding IR bands. A similar effect is also observed in the electronic-absorption spectra of these compounds. This can be used for optical tuning of triphenylamines as promising materials for organic light-emitting diodes and solar cells.

Study of (n,2n reaction on 191,193Ir isotopes and isomeric cross section ratios

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Vlastou R.

2017-01-01

Full Text Available The cross section of 191Ir(n,2n190Irg+m1 and 191Ir(n,2n190Irm2 reactions has been measured at 17.1 and 20.9 MeV neutron energies at the 5.5 MV tandem T11/25 Accelerator Laboratory of NCSR “Demokritos”, using the activation method. The neutron beams were produced by means of the 3H(d,n4He reaction at a flux of the order of 2 × 105 n/cm2s. The neutron flux has been deduced implementing the 27Al(n,α reaction, while the flux variation of the neutron beam was monitored by using a BF3 detector. The 193Ir(n,2n192Ir reaction cross section has also been determined, taking into account the contribution from the contaminant 191Ir(n,γ192Ir reaction. The correction method is based on the existing data in ENDF for the contaminant reaction, convoluted with the neutron spectra which have been extensively studied by means of simulations using the NeusDesc and MCNP codes. Statistical model calculations using the code EMPIRE 3.2.2 and taking into account pre-equilibrium emission, have been performed on the data measured in this work as well as on data reported in literature.

Steep Hard-X-ray Spectra Indicate Extremely High Accretion Rates in Weak Emission-Line Quasars

Science.gov (United States)

Marlar, Andrea; Shemmer, Ohad; Anderson, Scott F.; Brandt, W. Niel; Diamond-Stanic, Aleksandar M.; Fan, Xiaohui; Luo, Bin; Plotkin, Richard; Richards, Gordon T.; Schneider, Donald P.; Wu, Jianfeng

2018-06-01

We present XMM-Newton imaging spectroscopy of ten weak emission-line quasars (WLQs) at 0.928 ≤ z ≤ 3.767, six of which are radio quiet and four which are radio intermediate. The new X-ray data enabled us to measure the hard-X-ray power-law photon index (Γ) in each source with relatively high accuracy. These measurements allowed us to confirm previous reports that WLQs have steeper X-ray spectra, therefore indicating higher accretion rates with respect to "typical" quasars. A comparison between the Γ values of our radio-quiet WLQs and those of a carefully-selected, uniform sample of 84 quasars shows that the first are significantly higher, at the ≥ 3σ level. Collectively, the four radio-intermediate WLQs have lower Γ values with respect to the six radio-quiet WLQs, as may be expected if the spectra of the first group are contaminated by X-ray emission from a jet. These results suggest that, in the absence of significant jet emission along our line of sight, WLQs constitute the extreme high end of the accretion rate distribution in quasars. We detect soft excess emission in our lowest-redshift radio-quiet WLQ, in agreement with previous findings suggesting that the prominence of this feature is associated with a high accretion rate. We have not detected signatures of Compton reflection, Fe Kα lines, or strong variability between two X-ray epochs in any of our WLQs.

Energy spectra and asymmetry of charged particle emission in the muon minus capture by nuclei

International Nuclear Information System (INIS)

Balandin, M.P.; Grebenyuk, V.M.; Sinov, V.G.; Konin, A.D.

1978-01-01

Energy spectra of separated-by-mass single-charged particles at the capture of 130 MeV negative muons by carbon, oxygen, magnesium and sulphur have been measured. The experimental results are compared with the theoretical calculations at the assumption of preequilibrium decay of collective states described by the hydrodynamical model. The measurement of asymmetry of charged particle emission in sulphur and megnesium was carried out by hte method of muon spin precession in a magnetic field. Theoretical curves describe correctly the exponential spectra character, but the yields obtained are 2-3 times less than the experimental results

Standoff laser-induced thermal emission of explosives

Science.gov (United States)

Galán-Freyle, Nataly Y.; Pacheco-Londoño, Leonardo C.; Figueroa-Navedo, Amanda; Hernandez-Rivera, Samuel P.

2013-05-01

A laser mediated methodology for remote thermal excitation of analytes followed by standoff IR detection is proposed. The goal of this study was to determine the feasibility of using laser induced thermal emission (LITE) from vibrationally excited explosives residues deposited on surfaces to detect explosives remotely. Telescope based FT-IR spectral measurements were carried out to examine substrates containing trace amounts of threat compounds used in explosive devices. The highly energetic materials (HEM) used were PETN, TATP, RDX, TNT, DNT and ammonium nitrate with concentrations from 5 to 200 μg/cm2. Target substrates of various thicknesses were remotely heated using a high power CO2 laser, and their mid-infrared (MIR) thermally stimulated emission spectra were recorded. The telescope was configured from reflective optical elements in order to minimize emission losses in the MIR frequencies and to provide optimum overall performance. Spectral replicas were acquired at a distance of 4 m with an FT-IR interferometer at 4 cm- 1 resolution and 10 scans. Laser power was varied from 4-36 W at radiation exposure times of 10, 20, 30 and 60 s. CO2 laser powers were adjusted to improve the detection and identification of the HEM samples. The advantages of increasing the thermal emission were easily observed in the results. Signal intensities were proportional to the thickness of the coated surface (a function of the surface concentration), as well as the laser power and laser exposure time. For samples of RDX and PETN, varying the power and time of induction of the laser, the calculated low limit of detections were 2 and 1 μg/cm2, respectively.

VizieR Online Data Catalog: IR-bright MSX sources in the SMC with Spitzer/IRS (Kraemer+, 2017)

Science.gov (United States)

Kraemer, K. E.; Sloan, G. C.; Wood, P. R.; Jones, O. C.; Egan, M. P.

2017-07-01

Our original set of infrared spectra of MSX SMC sources was obtained in Spitzer Cycle 1 (Program ID 3277, P.I. M. Egan). This program included 35 targets from the MSX SMC catalog. 24 targets were discussed in previous papers; this paper examines the remaining 11 sources in the sample. We also selected 4 objects in the MSX SMC catalog with similar photometric characteristics in an effort to uncover additional sources with crystalline dust. We observed these targets in Spitzer Cycle 3 (Program ID 30355, P.I. J. Houck). See tables 1 and 2 for observation data and basic properties of the targets. Table 3 lists 20 additional MSX SMC sources that were observed by other Spitzer IRS programs. Overall, 59 MSX SMC sources were observed with the IRS. The spectra were observed using the low-resolution modules of the IRS, Short-Low (SL) and Long-Low (LL), which provided spectra in the 5-14 and 14-37um ranges, respectively, at a resolution between ~60 and 120. For 10 evolved stars with oxygen-rich dust in our Cycle 1 program, we obtained spectra from 0.45 to 1.03um with the Double-Beam Spectrograph at the 2.3m telescope of the Australian National University at Siding Spring Observatory. A 0.45-0.89um spectrum for one of the stars in program 30355 was also observed. These spectra have a resolution of 10Å. Tables 5-7: catalog based on the 243 sources detected in the MSX survey of the SMC, updated with positions and photometry from more recent space-based missions and ground-based surveys. See the Appendix section for more details. The SMC catalog from MSX consists of the 243 sources in the main MSX catalog (Egan+ 2003, see V/114) that lie within the region 7°

Identifying Student and Teacher Difficulties in Interpreting Atomic Spectra Using a Quantum Model of Emission and Absorption of Radiation

Science.gov (United States)

Savall-Alemany, Francisco; Domènech-Blanco, Josep Lluís; Guisasola, Jenaro; Martínez-Torregrosa, Joaquín

2016-01-01

Our study sets out to identify the difficulties that high school students, teachers, and university students encounter when trying to explain atomic spectra. To do so, we identify the key concepts that any quantum model for the emission and absorption of electromagnetic radiation must include to account for the gas spectra and we then design two…

Local secondary-electron emission spectra of graphite and gold surfaces obtained using the Scanning Probe Energy Loss Spectrometer (SPELS)

International Nuclear Information System (INIS)

Lawton, J J; Pulisciano, A; Palmer, R E

2009-01-01

Secondary-electron emission (SEE) spectra have been obtained with the Scanning Probe Energy Loss Spectrometer at a tip-sample distance of only 50 nm. Such short working distances are required for the best theoretical spatial resolution (<10 nm). The SEE spectra of graphite, obtained as a function of tip bias voltage, are shown to correspond to unoccupied states in the electronic band structure. The SEE spectra of thin gold films demonstrate the capability of identifying (carbonaceous) surface contamination with this technique.

Local secondary-electron emission spectra of graphite and gold surfaces obtained using the Scanning Probe Energy Loss Spectrometer (SPELS)

Energy Technology Data Exchange (ETDEWEB)

Lawton, J J; Pulisciano, A; Palmer, R E, E-mail: R.E.Palmer@bham.ac.u [Nanoscale Physics Research Laboratory, School of Physics and Astronomy, University of Birmingham, Birmingham B15 2TT (United Kingdom)

2009-11-25

Secondary-electron emission (SEE) spectra have been obtained with the Scanning Probe Energy Loss Spectrometer at a tip-sample distance of only 50 nm. Such short working distances are required for the best theoretical spatial resolution (<10 nm). The SEE spectra of graphite, obtained as a function of tip bias voltage, are shown to correspond to unoccupied states in the electronic band structure. The SEE spectra of thin gold films demonstrate the capability of identifying (carbonaceous) surface contamination with this technique.

Simulation of attenuated total reflection infrared absorbance spectra: applications to automotive clear coat forensic analysis.

Science.gov (United States)

Lavine, Barry K; Fasasi, Ayuba; Mirjankar, Nikhil; Nishikida, Koichi; Campbell, Jay

2014-01-01

Attenuated total reflection (ATR) is a widely used sampling technique in infrared (IR) spectroscopy because minimal sample preparation is required. Since the penetration depth of the ATR analysis beam is quite shallow, the outer layers of a laminate or multilayered paint sample can be preferentially analyzed with the entire sample intact. For this reason, forensic laboratories are taking advantage of ATR to collect IR spectra of automotive paint systems that may consist of three or more layers. However, the IR spectrum of a paint sample obtained by ATR will exhibit distortions, e.g., band broadening and lower relative intensities at higher wavenumbers, compared with its transmission counterpart. This hinders library searching because most library spectra are measured in transmission mode. Furthermore, the angle of incidence for the internal reflection element, the refractive index of the clear coat, and surface contamination due to inorganic contaminants can profoundly influence the quality of the ATR spectrum obtained for automotive paints. A correction algorithm to allow ATR spectra to be searched using IR transmission spectra of the paint data query (PDQ) automotive database is presented. The proposed correction algorithm to convert transmission spectra from the PDQ library to ATR spectra is able to address distortion issues such as the relative intensities and broadening of the bands, and the introduction of wavelength shifts at lower frequencies, which prevent library searching of ATR spectra using archived IR transmission data.

Ab-initio modeling of an iron laser-induced plasma: Comparison between theoretical and experimental atomic emission spectra

International Nuclear Information System (INIS)

Colgan, J.; Judge, E.J.; Kilcrease, D.P.; Barefield, J.E.

2014-01-01

We report on efforts to model the Fe emission spectrum generated from laser-induced breakdown spectroscopy (LIBS) measurements on samples of pure iron oxide (Fe 2 O 3 ). Our modeling efforts consist of several components. We begin with ab-initio atomic structure calculations performed by solving the Hartree–Fock equations for the neutral and singly ionized stages of Fe. Our energy levels are then adjusted to their experimentally known values. The atomic transition probabilities and atomic collision quantities are also computed in an ab-initio manner. We perform LTE or non-LTE calculations that generate level populations and, subsequently, an emission spectrum for the iron plasma for a range of electron temperatures and electron densities. Such calculations are then compared to the experimental spectrum. We regard our work as a preliminary modeling effort that ultimately strives towards the modeling of emission spectra from even more complex samples where less atomic data are available. - Highlights: • LIBS plasma of iron oxide • Ab-initio theoretical Modeling • Discussion of LTE versus non-LTE criteria and assessment • Boltzmann plots for Fe—determination of when LTE is a valid assumption • Emission spectra for Fe—comparison of theoretical modeling and measurement: good agreement obtained

Alternative interpretation of infrared spectra of the zeolite NaHY and 1-butene system

Energy Technology Data Exchange (ETDEWEB)

Foerster, H.; Seelemann, R.

1979-01-01

A Fourier transform IR study of the adsorption and isomerization of n-butenes on type A zeolites showed an essential similarity of the IR spectra of pure 1-butene absorbed on NaY and NaA zeolites. This led to an interpretation of the IR spectra of 1-butene on NaHY zeolites in terms of the isomerization to the cis- and trans-2-butene, rather than oligomerization on NaY and oligomerization, isomerization, fragmentation, or further side reaction on NaHY, as suggested by Ceckiewicz et al. The temperature-programed desorption measurements at temperatures up to 700/sup 0/K used by Ceckiewicz to analyze IR spectra taken at room temperature seem to be unsuitable for this purpose since subsequent reactions at higher temperatures cannot be ruled out.

Comet Mineralogy as Inferred from Infrared Spectra of Comets

Science.gov (United States)

Wooden, Diane H.

2006-01-01

For most comets, infrared (IR) spectroscopy (remote sensing) is the method through which we diagnose the mineralogy and size distribution of dust in their comae. The shape and contrast of the IR spectral features depend on the particle size: optically active minerals (absorbing of visible and near-IR solar photons) and submicron solid grains or highly porous (> 90% vacuum) grains primarily contribute to the shapes of the observed resonances. Comet mineralogies typically are determined by fitting thermal emission models of ensembles of discrete mineral grains to observed IR spectral energy distributions. The absorptivities (Q-abs) and scattering efficiencies (Q-scat) of the discrete mineral grains are computed using Mie scattering, Maxwell-Garnet mixing, Discrete Dipole Approximation, and Multi-Layered Sphere codes. These techniques when applied to crystalline minerals, specifically olivine (Mg_x, Fe_1-x)2 Si04, x>0.9, require the use of ellipsoidal shaped particles with elongated axial ratios or hollow spheres to produce the shapes of the resonances observed both from comet comae and laboratory samples. The wavelength positions of the distinct resonances from submicron-radii crystalline silicates, as well as their thermal equilibrium temperatures, constrain the crystalline olivine to have a relatively high Mg-content (x>0.9, or Fo>90). Only resonances computed for submicron Mg-rich crystalline olivine and crystalline orthopyroxene match the observed IR spectral features. However, this has led to the interpretation that micron-radii and larger crystals are absent from comet comae. Furthermore, the mass fraction of silicate crystals is dependent upon whether just the submicron portion of the size distribution is being compared or the submicron crystals compare to the aggregates of porous amorphous silicates that are computationally tractable as porous spheres. We will discuss the Deep Impact results as examples of these challenges to interpreting mid-IR spectra of

Spectroscopic studies of ozone in cryosolutions: FT-IR spectra of 16O3 in liquid nitrogen, oxygen, argon and krypton

Science.gov (United States)

Bulanin, Kirill M.; Bulanin, Michael O.; Rudakova, Aida V.; Kolomijtsova, Tatiana D.; Shchepkin, Dmitrij N.

2018-03-01

We have measured and interpreted the IR spectra of ozone dissolved in liquid nitrogen, oxygen, argon, and krypton in the 650-4700 cm-1 spectral region at 79-117 K. Frequency shifts, band intensities and bandshapes of 22 spectral features of soluted ozone were analyzed. The bands of the A1 symmetry have a complex contour and possess an excess intensity with respect to the value of the purely vibrational transition moment. It was found that this effect is related to the manifestation of the Coriolis interaction. The bandshape distortion manifests itself as an additional intensity from the side of the B1 symmetry band being an intensity source in the case of the Coriolis interaction.

Emission Lines in the Near-infrared Spectra of the Infrared Quintuplet Stars in the Galactic Center

Energy Technology Data Exchange (ETDEWEB)

Najarro, F. [Departamento de Astrofísica, Centro de Astrobiología (CSIC-INTA), Ctra. Torrejón a Ajalvir km 4, E-28850 Torrejón de Ardoz (Spain); Geballe, T. R. [Gemini Observatory, 670 North A’ohoku Place, Hilo, HI 96720 (United States); Figer, D. F. [Center for Detectors, Rochester Institute of Technology, 74 Lomb Memorial Drive, Rochester, NY 14623 (United States); Fuente, D. de la [Instituto de Astronomía, Unidad Académica en Ensenada, Universidad Nacional Autónoma de México, Ensenada 22860, México (Mexico)

2017-08-20

We report the detection of a number of emission lines in the 1.0–2.4 μ m spectra of four of the five bright-infrared dust-embedded stars at the center of the Galactic center’s (GC) Quintuplet Cluster. Spectroscopy of the central stars of these objects is hampered not only by the large interstellar extinction that obscures all of the objects in the GC, but also by the large amounts of warm circumstellar dust surrounding each of the five stars. The pinwheel morphologies of the dust observed previously around two of them are indicative of Wolf–Rayet colliding wind binaries; however, infrared spectra of each of the five have until now revealed only dust continua steeply rising to long wavelengths and absorption lines and bands from interstellar gas and dust. The emission lines detected, from ionized carbon and from helium, are broad and confirm that the objects are dusty late-type carbon Wolf–Rayet stars.

Highly efficient white top-emitting organic light-emitting diodes with forward directed light emission

Energy Technology Data Exchange (ETDEWEB)

Freitag, Patricia; Reineke, Sebastian; Furno, Mauro; Luessem, Bjoern; Leo, Karl [Institut fuer Angewandte Photophysik, TU Dresden (Germany)

2010-07-01

The demand for highly efficient and energy saving illumination has increased considerably during the last decades. Organic light emitting diodes (OLEDs) are promising candidates for future lighting technologies. They offer high efficiency along with excellent color quality, allowing substantially lower power consumption than traditional illuminants. Recently, especially top-emitting devices have attracted high interest due to their compatibility with opaque substrates like metal sheets. In this contribution, we demonstrate top-emitting OLEDs with white emission spectra employing a multilayer hybrid cavity structure with two highly efficient phosphorescent emitter materials for orange-red (Ir(MDQ)2(acac)) and green (Ir(ppy)3) emission as well as the stable fluorescent blue emitter TBPe. To improve the OLED performance and modify the color quality, two different electron blocking layers and anode material combinations are tested. Compared to Lambertian emission, our devices show considerably enhanced forward emission, which is preferred for most lighting applications. Besides broadband emission and angle independent emission maxima, power efficiencies of 13.3 lm/W at 3 V and external quantum efficiencies of 5.3% are achieved. The emission shows excellent CIE coordinates of (0.420,0.407) at approx. 1000 cd/m{sup 2} and color rendering indices up to 77.

FBRDLR: Fast blind reconstruction approach with dictionary learning regularization for infrared microscopy spectra

Science.gov (United States)

Liu, Tingting; Liu, Hai; Chen, Zengzhao; Chen, Yingying; Wang, Shengming; Liu, Zhi; Zhang, Hao

2018-05-01

Infrared (IR) spectra are the fingerprints of the molecules, and the spectral band location closely relates to the structure of a molecule. Thus, specimen identification can be performed based on IR spectroscopy. However, spectrally overlapping components prevent the specific identification of hyperfine molecular information of different substances. In this paper, we propose a fast blind reconstruction approach for IR spectra, which is based on sparse and redundant representations over a dictionary. The proposed method recovers the spectrum with the discrete wavelet transform dictionary on its content. The experimental results demonstrate that the proposed method is superior because of the better performance when compared with other state-of-the-art methods. The method the authors used remove the instrument aging issue to a large extent, thus leading the reconstruction IR spectra a more convenient tool for extracting features of an unknown material and interpreting it.

FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 7-chloro-5-(2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one.

Science.gov (United States)

Muthu, S; Prasath, M; Paulraj, E Isac; Balaji, R Arun

2014-01-01

The Fourier Transform infrared and Fourier Transform Raman spectra of 7-chloro-5 (2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one (7C3D4B) were recorded in the regions 4000-400 and 4000-100 cm(-1), respectively. The appropriate theoretical spectrograms for the IR and Raman spectra of the title molecule were also constructed. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with experimental IR spectra and they supported each other. Stability of the molecule arising from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond-like weak interaction has been analyzed using natural bond orbital (NBO) analysis by using B3LYP/6-31G(d,p) method. The results show that electron density (ED) in the σ* and π* antibonding orbitals and second-order delocalization energies E(2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The first order hyperpolarizability (βtotal) of this molecular system and related properties (β, μ, and Δα) are calculated using HF/6-31G(d,p) and B3LYP/6-31G(d,p) methods based on the finite-field approach. Copyright © 2013 Elsevier B.V. All rights reserved.

DFT study of electron absorption and emission spectra of pyramidal LnPc(OAc) complexes of some lanthanide ions in the solid state

Science.gov (United States)

Hanuza, J.; Godlewska, P.; Lisiecki, R.; Ryba-Romanowski, W.; Kadłubański, P.; Lorenc, J.; Łukowiak, A.; Macalik, L.; Gerasymchuk, Yu.; Legendziewicz, J.

2018-05-01

The electron absorption and emission spectra were measured for the pyramidal LnPc(OAc) complexes in the solid state and co-doped in silica glass, where Ln = Er, Eu and Ho. The theoretical electron spectra were determined from the quantum chemical DFT calculation using four approximations CAM-B3LYP/LANL2DZ, CAM-B3LYP/CC-PVDZ, B3LYP/LANL2DZ and B3LYP/CC-PVDZ. It was shown that the best agreement between the calculated and experimental structural parameters and spectroscopic data was reached for the CAM-B3LYP/LANL2DZ model. The emission spectra were measured using the excitations both in the ligand and lanthanide absorption ranges. The possibility of energy transfer between the phthalocyanine ligand and excited states of lanthanide ions was discussed. It was shown that the back energy transfer from metal states to phthalocyanine state is responsible for the observed emission of the studied complexes both in the polycrystalline state and silica glass.

CHARACTERIZING THE INFRARED SPECTRA OF SMALL, NEUTRAL, FULLY DEHYDROGENATED POLYCYCLIC AROMATIC HYDROCARBONS

Energy Technology Data Exchange (ETDEWEB)

Mackie, C. J.; Peeters, E.; Cami, J. [Department of Physics and Astronomy, University of Western Ontario, London, ON N6A 3K7 (Canada); Bauschlicher, C. W. Jr., E-mail: mackie@strw.leidenuniv.nl [NASA Ames Research Center, MS 245-6, Moffett Field, CA 94035 (United States)

2015-02-01

We present the results of a computational study to investigate the infrared spectroscopic properties of a large number of polycyclic aromatic hydrocarbon (PAH) molecules and their fully dehydrogenated counterparts. We constructed a database of fully optimized geometries for PAHs that is complete for eight or fewer fused benzene rings, thus containing 1550 PAHs and 805 fully dehydrogenated aromatics. A large fraction of the species in our database have clearly non-planar or curved geometries. For each species, we determined the frequencies and intensities of their normal modes using density functional theory calculations. Whereas most PAH spectra are fairly similar, the spectra of fully dehydrogenated aromatics are much more diverse. Nevertheless, these fully dehydrogenated species show characteristic emission features at 5.2 μm, 5.5 μm, and 10.6 μm; at longer wavelengths, there is a forest of emission features in the 16-30 μm range that appears as a structured continuum, but with a clear peak centered around 19 μm. We searched for these features in Spitzer-IRS spectra of various positions in the reflection nebula NGC 7023. We find a weak emission feature at 10.68 μm in all positions except that closest to the central star. We also find evidence for a weak 19 μm feature at all positions that is not likely due to C{sub 60}. We interpret these features as tentative evidence for the presence of a small population of fully dehydrogenated PAHs, and discuss our results in the framework of PAH photolysis and the formation of fullerenes.

Simultaneous measurement of quantum yield ratio and absorption ratio between acceptor and donor by linearly unmixing excitation-emission spectra.

Science.gov (United States)

Zhang, C; Lin, F; DU, M; Qu, W; Mai, Z; Qu, J; Chen, T

2018-02-13

Quantum yield ratio (Q A /Q D ) and absorption ratio (K A /K D ) in all excitation wavelengths used between acceptor and donor are indispensable to quantitative fluorescence resonance energy transfer (FRET) measurement based on linearly unmixing excitation-emission spectra (ExEm-spFRET). We here describe an approach to simultaneously measure Q A /Q D and K A /K D values by linearly unmixing the excitation-emission spectra of at least two different donor-acceptor tandem constructs with unknown FRET efficiency. To measure the Q A /Q D and K A /K D values of Venus (V) to Cerulean (C), we used a wide-field fluorescence microscope to image living HepG2 cells separately expressing each of four different C-V tandem constructs at different emission wavelengths with 435 nm and 470 nm excitation respectively to obtain the corresponding excitation-emission spectrum (S DA ). Every S DA was linearly unmixed into the contributions (weights) of three excitation-emission spectra of donor (W D ) and acceptor (W A ) as well as donor-acceptor sensitisation (W S ). Plot of W S /W D versus W A /W D for the four C-V plasmids from at least 40 cells indicated a linear relationship with 1.865 of absolute intercept (Q A /Q D ) and 0.273 of the reciprocal of slope (K A /K D ), which was validated by quantitative FRET measurements adopting 1.865 of Q A /Q D and 0.273 of K A /K D for C32V, C5V, CVC and VCV constructs respectively in living HepG2 cells. © 2018 The Authors Journal of Microscopy © 2018 Royal Microscopical Society.

HERSCHEL/SPIRE SUBMILLIMETER SPECTRA OF LOCAL ACTIVE GALAXIES {sup ,}

Energy Technology Data Exchange (ETDEWEB)

Pereira-Santaella, Miguel; Spinoglio, Luigi; Busquet, Gemma [Istituto di Astrofisica e Planetologia Spaziali, INAF, Via Fosso del Cavaliere 100, I-00133 Roma (Italy); Wilson, Christine D.; Schirm, Maximilien R. P. [Department of Physics and Astronomy, McMaster University, Hamilton, Ontario, L8S 4M1 (Canada); Glenn, Jason; Kamenetzky, Julia; Rangwala, Naseem [Center for Astrophysics and Space Astronomy, 389-UCB, University of Colorado, Boulder, CO 80303 (United States); Isaak, Kate G. [ESA Astrophysics Missions Division, ESTEC, P.O. Box 299, 2200 AG Noordwijk (Netherlands); Baes, Maarten [Sterrenkundig Observatorium, Universiteit Gent, Krijgslaan 281 S9, B-9000 Gent (Belgium); Barlow, Michael J. [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom); Boselli, Alessandro [Laboratoire d' Astrophysique de Marseille (LAM), Universite d' Aix-Marseille and CNRS, UMR7326, 38 rue F. Joliot-Curie, F-13388 Marseille Cedex 13 (France); Cooray, Asantha [Center for Cosmology, Department of Physics and Astronomy, University of California, Irvine, CA 92697 (United States); Cormier, Diane, E-mail: miguel.pereira@ifsi-roma.inaf.it [Laboratoire AIM, CEA/DSM-CNRS-Universite Paris Diderot, Irfu/Service d' Astrophysique, CEA Saclay, F-91191 Gif-sur-Yvette (France)

2013-05-01

We present the submillimeter spectra from 450 to 1550 GHz of 11 nearby active galaxies observed with the SPIRE Fourier Transform Spectrometer (SPIRE/FTS) on board Herschel. We detect CO transitions from J{sub up} = 4 to 12, as well as the two [C I] fine structure lines at 492 and 809 GHz and the [N II]1461 GHz line. We used radiative transfer models to analyze the observed CO spectral line energy distributions. The FTS CO data were complemented with ground-based observations of the low-J CO lines. We found that the warm molecular gas traced by the mid-J CO transitions has similar physical conditions (n{sub H{sub 2}}{approx} 10{sup 3.2}-10{sup 3.9} cm{sup -3} and T{sub kin} {approx} 300-800 K) in most of our galaxies. Furthermore, we found that this warm gas is likely producing the mid-IR rotational H{sub 2} emission. We could not determine the specific heating mechanism of the warm gas, however, it is possibly related to the star formation activity in these galaxies. Our modeling of the [C I] emission suggests that it is produced in cold (T{sub kin} < 30 K) and dense (n{sub H{sub 2}}>10{sup 3} cm{sup -3}) molecular gas. Transitions of other molecules are often detected in our SPIRE/FTS spectra. The HF J = 1-0 transition at 1232 GHz is detected in absorption in UGC 05101 and in emission in NGC 7130. In the latter, near-infrared pumping, chemical pumping, or collisional excitation with electrons are plausible excitation mechanisms likely related to the active galactic nucleus of this galaxy. In some galaxies, few H{sub 2}O emission lines are present. Additionally, three OH{sup +} lines at 909, 971, and 1033 GHz are identified in NGC 7130.

DFT, FT-IR, FT-Raman and vibrational studies of 3-methoxyphenyl boronic acid

Science.gov (United States)

Patil, N. R.; Hiremath, Sudhir M.; Hiremath, C. S.

2018-05-01

The aim of this work is to study the possible stable, geometrical molecular structure, experimental and theoretical FT-IR and FT-Raman spectroscopic methods of 3-Methoxyphenyl boronic acid (3MPBA). FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm-1 and 40000-50 cm-1 respectively. The optimized geometric structure and vibrational wavenumbers of the title compound were searched by B3LYP hybrid density functional theory method with 6-311++G (d, p) basis set. The Selectedexperimentalbandswereassignedandcharacterizedonthebasisofthescaledtheoreticalwavenumbersby their potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. Finally, the predicted calculation results were applied to simulated FT-IR and FT-Raman spectra of the title compound, which show agreement with the observed spectra. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.

Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions.

Science.gov (United States)

Danecek, Petr; Kapitán, Josef; Baumruk, Vladimír; Bednárová, Lucie; Kopecký, Vladimír; Bour, Petr

2007-06-14

The difference spectroscopy of the Raman optical activity (ROA) provides extended information about molecular structure. However, interpretation of the spectra is based on complex and often inaccurate simulations. Previously, the authors attempted to make the calculations more robust by including the solvent and exploring the role of molecular flexibility for alanine and proline zwitterions. In the current study, they analyze the IR, Raman, and ROA spectra of these molecules with the emphasis on the force field modeling. Vibrational harmonic frequencies obtained with 25 ab initio methods are compared to experimental band positions. The role of anharmonic terms in the potential and intensity tensors is also systematically explored using the vibrational self-consistent field, vibrational configuration interaction (VCI), and degeneracy-corrected perturbation calculations. The harmonic approach appeared satisfactory for most of the lower-wavelength (200-1800 cm(-1)) vibrations. Modern generalized gradient approximation and hybrid density functionals, such as the common B3LYP method, provided a very good statistical agreement with the experiment. Although the inclusion of the anharmonic corrections still did not lead to complete agreement between the simulations and the experiment, occasional enhancements were achieved across the entire region of wave numbers. Not only the transitional frequencies of the C-H stretching modes were significantly improved but also Raman and ROA spectral profiles including N-H and C-H lower-frequency bending modes were more realistic after application of the VCI correction. A limited Boltzmann averaging for the lowest-frequency modes that could not be included directly in the anharmonic calculus provided a realistic inhomogeneous band broadening. The anharmonic parts of the intensity tensors (second dipole and polarizability derivatives) were found less important for the entire spectral profiles than the force field anharmonicities (third

Young Debris Disks With Newly Discovered Emission Features

Science.gov (United States)

Ballering, N.

2014-04-01

We analyzed the Spitzer/IRS spectra of young A and F stars that host debris disks with previously unidentified silicate emission features. Such features probe small, warm dust grains in the inner regions of these young systems where terrestrial planet formation may be proceeding (Lisse et al. 2009). For most systems, these regions are too near their host star to be directly seen with high-contrast imaging and too warm to be imaged with submillimeter interferometers. Mid-infrared excess spectra - originating from the thermal emission of the debris disk dust - remain the best data to constrain the properties of the debris in these regions. For each target, we fit physically-motivated model spectra to the data. Typical spectra of unresolved debris disks are featureless and suffer severe degeneracies between the dust location and the grain properties; however, spectra with solid-state emission features provide significantly more information, allowing for a more accurate determination of the dust size, composition, and location (e.g. Chen et al. 2006; Olofsson et al. 2012). Our results shed light on the dynamic properties occurring in the terrestrial regions of these systems. For instance, the sizes of the smallest grains and the nature of the grain size distribution reveal whether the dust originates from steady-state collisional cascades or from stochastic collisions. The properties of the dust grains - such as their crystalline or amorphous structure - can inform us of grain processing mechanisms in the disk. The location of this debris illuminates where terrestrial planet forming activity is occurring. We used results from the Beta Pictoris - which has a well-resolved debris disk with emission features (Li et al. 2012) - to place our results in context. References: Chen et al. 2006, ApJS, 166, 351 Li et al. 2012, ApJ, 759, 81 Lisse et al. 2009, ApJ, 701, 2019 Olofsson et al. 2012, A&A, 542, A90

Angular Spectra of Polarized Galactic Foregrounds

OpenAIRE

Cho, Jung; Lazarian, A.

2003-01-01

It is believed that magnetic field lines are twisted and bend by turbulent motions in the Galaxy. Therefore, both Galactic synchrotron emission and thermal emission from dust reflects statistics of Galactic turbulence. Our simple model of Galactic turbulence, motivated by results of our simulations, predicts that Galactic disk and halo exhibit different angular power spectra. We show that observed angular spectra of synchrotron emission are compatible with our model. We also show that our mod...

Revealing discriminating power of the elements in edible sea salts: Line-intensity correlation analysis from laser-induced plasma emission spectra

Energy Technology Data Exchange (ETDEWEB)

Lee, Yonghoon, E-mail: yhlee@mokpo.ac.kr [Department of Chemistry, Mokpo National University, Jeonnam 534-729 (Korea, Republic of); Ham, Kyung-Sik [Department of Food Engineering, Mokpo National University, Jeonnam 534-729 (Korea, Republic of); Han, Song-Hee [Division of Maritime Transportation System, Mokpo National Maritime University, Jeonnam 530-729 (Korea, Republic of); Yoo, Jonghyun, E-mail: jyoo@appliedspectra.com [Applied Spectra, Inc., 46665 Fremont Boulevard, Fremont, CA 94538 (United States); Jeong, Sungho [School of Mechatronics, Gwangju Institute of Science and Technology, Gwangju 500-712 (Korea, Republic of)

2014-11-01

We have investigated the discriminating power of the elements in edible sea salts using Laser-Induced Breakdown Spectroscopy (LIBS). For the ten different sea salts from South Korea, China, Japan, France, Mexico and New Zealand, LIBS spectra were recorded in the spectral range between 190 and 1040 nm, identifying the presence of Na, Cl, K, Ca, Mg, Li, Sr, Al, Si, Ti, Fe, C, O, N, and H. Intensity correlation analysis of the observed emission lines provided a valuable insight into the discriminating power of the different elements in the sea salts. The correlation analysis suggests that the elements with independent discrimination power can be categorized into three groups; those that represent dissolved ions in seawater (K, Li, and Mg), those that are associated with calcified particles (Ca and Sr), and those that are present in soils contained in the sea salts (Al, Si, Ti, and Fe). Classification models using a few emission lines selected based on the results from intensity correlation analysis and full broadband LIBS spectra were developed based on Principal Component Analysis (PCA) and Partial Least Squares-Discriminant Analysis (PLS-DA) and their performances were compared. Our results indicate that effective combination of a few emission lines can provide a dependable model for discriminating the edible sea salts and the performance is not much degraded from that based on the full broadband spectra. This can be rationalized by the intensity correlation results. - Highlights: • Broadband LIBS spectra of various edible sea salts were obtained. • Intensity correlation of emission lines of the elements in edible sea salts was analyzed. • The elements were categorized into three groups with independent discriminating power. • The effective combination of a few lines can provide dependable classification models.

Neutrino emission spectra of collapsing degenerate stellar cores - Calculations by the Monte Carlo method

International Nuclear Information System (INIS)

Levitan, Iu.L.; Sobol, I.M.; Khlopov, M.Iu.; Chechetkin, V.M.

1982-01-01

The variation of the hard part of the neutrino emission spectra of collapsing degenerate stellar cores with matter having a small optical depth to neutrinos is analyzed. The interaction of neutrinos with the degenerate matter is determined by processes of neutrino scattering on nuclei (without a change in neutrino energy) and neutrino scattering on degenerate electrons, in which the neutrino energy can only decrease. The neutrino emission spectrum of a collapsing stellar core in the initial stage of the onset of opacity is calculated by the Monte Carlo method: using a central density of 10 trillion g/cu cm and, in the stage of deep collapse, for a central density of 60 trillion g/cu cm. In the latter case the calculation of the spectrum without allowance for effects of neutrino degeneration in the central part of the collapsing stellar core corresponds to the maximum possible suppression of the hard part of the neutrino emission spectrum

Infrared spectroscopy of four carbon stars with 9.8 micron emission from silicate grains

International Nuclear Information System (INIS)

Lambert, D.L.; Smith, V.V.; Hinkle, K.H.

1990-01-01

High-resolution K band and low resolution 4 micron spectra were obtained for four carbon stars showing IR emission by silicate grains. The results of the analysis of the K band spectra show that they are J-type stars. These results, together with published spectral classifications, show that all known carbon stars with a silicate emission feature are J-type stars. The 4 micron spectra are very similar to the spectra of classical J-type carbon stars, and do not show SiO bands that might come from a M giant companion. A binary model with a luminous M giant companion as a source of the silicate grain is rejected. It is proposed that the silicate grains formed from gas ejecta at or before the He-core flash, and that the flash initiates severe mixing, leading to the star's conversion to a J-type carbon star. The ejecta are stored in an accretion disk around a low mass unevolved companion. If it can be shown that the hypothesized accretion disk is stable and may be heated adequately, this binary model appears to account for these peculiar carbon stars. 41 refs

On the Search for Mid-IR and Pure Rotational H3+ Emission in Jupiter's Northern Aurora

Science.gov (United States)

Trafton, Laurence M.; Miller, Steve; Lacy, John H.; Greathouse, Thomas K.

2017-06-01

The first identification of astronomical spectral emission from the H3+ ion was made in Jupiter’s southern auroral region in the first overtone band near 2 μm (Drossart et al. 1989; Nature 340, 539). Trafton et al. (1989; ApJ 343, L73) also detected H3+ emission from this band near each of Jupiter’s auroral poles, but without identifying it. Shortly thereafter, Maillard et al (1990; ApJ 363, L37) detected the fundamental band emission near 4 μm. In order to determine the non-LTE column abundance of H3+, which is Jupiter’s primary ionospheric coolant, we searched in 2001-2002, initially above 10 μm, for emission lines from the H3+ pure rotational and ν1 -> ν2 difference band. This was done near the northern auroral “hot spot” at System III longitude 180 deg based on predicted theoretical frequencies. The results were reported by Trafton et al. (2009; Icarus 203, 189). No pure rotational lines were detected but there were marginal detections of two metastable difference band lines. The IR-inactive ν1 levels are populated in thermal equilibrium so these difference band lines are proxies for the pure rotational lines in establishing the total H3+ column. These marginal results are consistent with a vibrational relaxation of the ν2 level by a factor of ~6, consistent with the non-LTE calculation of Melin et al. (2005; Icarus 178, 97).We report here results from subsequent observations of Jupiter’s H3+ hot spot spectrum below 10 μm, where better detectivity was expected from the lower thermal background. However, this was offset by the reduced availability of emission from known hydrocarbons, leading to acquisition and guiding difficulty, which was resolved by offsetting from a Galilean satellite. The observations were made with the TEXES high-resolution mid-IR spectrograph at the IRTF telescope on Oct 1, 6, and 8 of 2012. Of the 18 lines predicted for this wavelength regime, half avoided blending with lines apparent in Jupiter’s auroral spectrum or

Polarized IR spectra of resonance assisted hydrogen bond (RAHB) in 2-hydroxyazobenzenes

International Nuclear Information System (INIS)

Rospenk, Maria; Majewska, Paulina; Czarnik-Matusewicz, Boguslawa; Sobczyk, Lucjan

2006-01-01

The polarized IR spectra in the region 4000-400 cm -1 over the temperature range 298-370 K of liquid crystalline (LC) 4-chloro-2'-hydroxy-4'-pentyloxyazobenzene (CHPAB) containing strong O-H...N RAHBs were studied. It has been established that molecules of this compound undergoes a spontaneous ordering in thin layers (10-20 μm) between the KRS-5 plates. The order degree expressed by the S parameter exceeds 0.6 for the Smectic A and crystalline phases. The best indicator of orientation is the mode at 1084 cm -1 as its transition dipole moment is oriented parallel to the long axis of the molecule. A good marker is also the γ(OH) band with the transition dipole moment nearly perpendicular to the long axis. The intramolecular O-H...N hydrogen bonding shows features characteristic of RAHB. The transition dipole moment of the ν(OH) vibrations forms with the long axis of the molecule the angle equal to 43 ± 3 deg. (the OH bond is oriented to this axis at the angle of 9 deg.) that convincingly speaks in favour of a coupling between the proton and π-electron motions. Similar behaviour is manifested by a broad absorption in the finger print region that can be interpreted in terms of the modification of the potential energy shape due to the plane-to-plane intermolecular interaction and appearance of the second minimum. A marked ordering of molecules in the isotropic phase is also observed evidencing some alignment of molecules extended far beyond the monomolecular layers on the surfaces of the KRS-5 windows

FTIR Emission spectroscopy of surfaces

Science.gov (United States)

Van Woerkom, P. C. M.

A number of vibrational spectroscopic techniques are available For the study of surfaces, such as ATR, IR reflection-absorption, IR emission, etc. Infrared emission is hardly used, although interesting applications are possible now due to the high sensitivity of Fourier transform IR (FTIR) spectrometers. Two examples, where infrared emission measurements are very fruitful, will be given. One is the investigation of the curing behaviour of organic coatings, the other is the in situ study of heterogeneously catalyzed reactions. Undoubtedly, infrared emission measurements offer a number of specific advantages in some cases. Especially the less critical demands on the sample preparation are important.

Changes of soft X-ray emission spectra of oxygen and copper in high Tc superconductors

International Nuclear Information System (INIS)

Fukushima, Sei; Gohshi, Yohichi; Kohiki, Shigemi; Saitoh, Naoki

1989-01-01

X-ray induced soft X-ray emission spectroscopy is one of the bulk analysis methods used to characterize high-Tc superconductor. In this report, some observations on the changes in O Kα and Cu L spectra of thin layer LnBa 2 Cu 3 O 7-δ (Ln=Er,Gd) samples are presented. From the measurement of O Kα, no discernible difference was found between those of Gd compounds which were composed single phase or not. It may be said that the electronic structure of p state localized on the O is not sensitive to the change of Tc or zero-resistance temperature. From the measurement of Cu L spectra, it was found that Cu Lα of only Gd containing compounds has a low energy shoulder

Infrared Spectra and Optical Constants of Elusive Amorphous Methane

Science.gov (United States)

Gerakines, Perry A.; Hudson, Reggie L.

2015-01-01

New and accurate laboratory results are reported for amorphous methane (CH4) ice near 10 K for the study of the interstellar medium (ISM) and the outer Solar System. Near- and mid-infrared (IR) data, including spectra, band strengths, absorption coefficients, and optical constants, are presented for the first time for this seldom-studied amorphous solid. The apparent IR band strength near 1300 cm(exp -1) (7.69 micrometer) for amorphous CH4 is found to be about 33% higher than the value long used by IR astronomers to convert spectral observations of interstellar CH4 into CH4 abundances. Although CH4 is most likely to be found in an amorphous phase in the ISM, a comparison of results from various laboratory groups shows that the earlier CH4 band strength at 1300 cm(exp -1) (7.69 micrometer) was derived from IR spectra of ices that were either partially or entirely crystalline CH4 Applications of the new amorphous-CH4 results are discussed, and all optical constants are made available in electronic form.

Quantitative Interpretation of Polarization SFG Vibrational Spectra of Air/Methanol Interface

Science.gov (United States)

Wu, Hui; Zhang, Wen-kai; Gan, Wei; Cui, Zhi-feng; Wang, Hong-fei

2006-06-01

Even though in IR and Raman spectra of liquid methanol there is always an apparent feature for the asymmetric stretching mode of the CH3 group around 2970 cm-1, this feature has not been observed in the Sum Frequency Generation Vibrational Spectroscopy (SFG-VS) in any polarizations from the air/methanol interface. Here we present a treatment based on a corrected bond additivity model to quantitatively interpret the SFG-VS of the air/methanol interface from the IR and Raman spectra of liquid methanol.

Solvent effect in implicit/explicit model on FT-IR, 1H, 13C and 19F NMR, UV-vis and fluorescence spectra, linear, second- and third-nonlinear optical parameters of 2-(trifluoromethyl)benzoic acid: Experimental and computational study

Science.gov (United States)

Avcı, Davut; Altürk, Sümeyye; Tamer, Ömer; Kuşbazoğlu, Mustafa; Atalay, Yusuf

2017-09-01

FT-IR, 1H, 13C and 19F NMR, UV-vis and fluorescence spectra for 2-(trifluoromethyl)benzoic acid (2-TFMBA) were recorded. DFT//B3LYP/6-31++G(d,p) calculations were used to determine the optimized molecular geometry, vibrational frequencies, 1H, 13C and 19F GIAO-NMR chemical shifts of 2-TFMBA. The detailed assignments of vibrational frequencies were carried out on the basis of potential energy distribution (PED) by using VEDA program. TD-DFT/B3LYP/6-31++G(d,p) calculations with the PCM (polarizable continuum model) in ethanol and DMSO solvents based on implicit/explicit model and gas phase in the excited state were employed to investigate UV-vis absorption and fluorescence emission wavelengths. The UV-vis and emission spectra were given in ethanol and DMSO solvents, and the major contributions to the electronic transitions were obtained. In addition, the NLO parameters (β, γ and χ(3)) and frontier molecular orbital energies of 2-TFMBA were calculated by using B3LYP/6-31++G(d,p) level. The NLO parameters of 2-TFMBA were compared with that of para-Nitroaniline (pNA) and urea which are the typical NLO materials. The refractive index (n) is calculated by using the Lorentz-Lorenz equation to observe polarization behavior of 2-TFMBA in DMSO and ethanol solvents. In order to investigate intramolecular and hydrogen bonding interactions, NBO calculations were also performed by the same level. To sum up, considering the well-known biological role, photochemical properties of 2-TFMBA were discussed.

Emission spectra of photoionized plasmas induced by intense EUV pulses: Experimental and theoretical investigations

Science.gov (United States)

Saber, Ismail; Bartnik, Andrzej; Skrzeczanowski, Wojciech; Wachulak, Przemysław; Jarocki, Roman; Fiedorowicz, Henryk

2017-03-01

Experimental measurements and numerical modeling of emission spectra in photoionized plasma in the ultraviolet and visible light (UV/Vis) range for noble gases have been investigated. The photoionized plasmas were created using laser-produced plasma (LPP) extreme ultraviolet (EUV) source. The source was based on a gas puff target; irradiated with 10ns/10J/10Hz Nd:YAG laser. The EUV radiation pulses were collected and focused using grazing incidence multifoil EUV collector. The laser pulses were focused on a gas stream, injected into a vacuum chamber synchronously with the EUV pulses. Irradiation of gases resulted in a formation of low temperature photoionized plasmas emitting radiation in the UV/Vis spectral range. Atomic photoionized plasmas produced this way consisted of atomic and ionic with various ionization states. The most dominated observed spectral lines originated from radiative transitions in singly charged ions. To assist in a theoretical interpretation of the measured spectra, an atomic code based on Cowan's programs and a collisional-radiative PrismSPECT code have been used to calculate the theoretical spectra. A comparison of the calculated spectral lines with experimentally obtained results is presented. Electron temperature in plasma is estimated using the Boltzmann plot method, by an assumption that a local thermodynamic equilibrium (LTE) condition in the plasma is validated in the first few ionization states. A brief discussion for the measured and computed spectra is given.

Photospheric Emission in the Joint GBM and Konus Prompt Spectra of GRB 120323A

Energy Technology Data Exchange (ETDEWEB)

Guiriec, S.; Kouveliotou, C. [Department of Physics, The George Washington University, 725 21st Street NW, Washington, DC 20052 (United States); Gehrels, N.; McEnery, J. [NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States); Hartmann, D. H., E-mail: sylvain.guiriec@nasa.gov [Department of Physics and Astronomy, Clemson University, Kinard Lab of Physics (United States)

2017-09-10

GRB 120323A is a very intense short gamma -ray burst (GRB) detected simultaneously during its prompt γ -ray emission phase with the Gamma-ray Burst Monitor (GBM) on board the Fermi Gamma-ray Space Telescope and the Konus experiment on board the Wind satellite. GBM and Konus operate in the keV–MeV regime; however, the GBM range is broader toward both the low and the high parts of the γ -ray spectrum. Analyses of such bright events provide a unique opportunity to check the consistency of the data analysis as well as cross-calibrate the two instruments. We performed time-integrated and coarse time-resolved spectral analysis of GRB 120323A prompt emission. We conclude that the analyses of GBM and Konus data are only consistent when using a double-hump spectral shape for both data sets; in contrast, the single hump of the empirical Band function, traditionally used to fit GRB prompt emission spectra, leads to significant discrepancies between GBM and Konus analysis results. Our two-hump model is a combination of a thermal-like and a non-thermal component. We interpret the first component as a natural manifestation of the jet photospheric emission.

Anisotropy in Bone Demineralization Revealed by Polarized Far-IR Spectroscopy

Directory of Open Access Journals (Sweden)

Roman Schuetz

2015-04-01

Full Text Available Bone material is composed of an organic matrix of collagen fibers and apatite nanoparticles. Previously, vibrational spectroscopy techniques such as infrared (IR and Raman spectroscopy have proved to be particularly useful for characterizing the two constituent organic and inorganic phases of bone. In this work, we tested the potential use of high intensity synchrotron-based far-IR radiation (50–500 cm−1 to gain new insights into structure and chemical composition of bovine fibrolamellar bone. The results from our study can be summarized in the following four points: (I compared to far-IR spectra obtained from synthetic hydroxyapatite powder, those from fibrolamellar bone showed similar peak positions, but very different peak widths; (II during stepwise demineralization of the bone samples, there was no significant change neither to far-IR peak width nor position, demonstrating that mineral dissolution occurred in a uniform manner; (III application of external loading on fully demineralized bone had no significant effect on the obtained spectra, while dehydration of samples resulted in clear differences. (IV using linear dichroism, we showed that the anisotropic structure of fibrolamellar bone is also reflected in anisotropic far-IR absorbance properties of both the organic and inorganic phases. Far-IR spectroscopy thus provides a novel way to functionally characterize bone structure and chemistry, and with further technological improvements, has the potential to become a useful clinical diagnostic tool to better assess quality of collagen-based tissues.

A novel aggregation induced emission active cyclometalated Ir(III) complex as a luminescent probe for detection of copper(II) ion in aqueous solution

Energy Technology Data Exchange (ETDEWEB)

Shen, Wei; Yan, Liqiang; Tian, Wenwen; Cui, Xia; Qi, Zhengjian, E-mail: qizhengjian@seu.edu.cn; Sun, Yueming, E-mail: sun@seu.edu.cn

2016-09-15

We report the synthesis and characterization of a novel aggregation induced emission (AIE) active cyclometalated Ir(III) complex, namely [Ir(dfppy){sub 2}(phen-DPA)]PF{sub 6}, where dfppy and phen-DPA represent 2-(2,4-difluorophenyl)pyridine and 2-(bis(pyridin-2-ylmethyl)amino)-N-(1,10-phenanthrolin-5-yl)acetamide, respectively. The complex showed remarkable selectivity for copper(II) in aqueous solution over other competitive ions. Furthermore, this sensor showed a rapid and reversible response to copper(II) in aqueous solution with a detection limit of 65 nM.

Ammonia IR Absorbance Measurements with an Equilibrium Vapor Cell

National Research Council Canada - National Science Library

Field, Paul

2004-01-01

Infrared (IR) absorbance spectra were acquired for 18 ammonia vapor pressures. The vapor pressures were generated with 15 gravimetrically prepared aqueous solutions and three commercial aqueous solutions using a dynamic method I.E...

Time resolved spectra in the infrared absorption and emission from shock heated hydrocarbons

Science.gov (United States)

Bauer, S. H.; Borchardt, D. B.

1990-07-01

We have extended the wavelength range of our previously constructed multichannel, fast recording spectrometer to the mid-infrared. With the initial configuration, using a silicon-diode (photovoltaic) array, we recorded light intensities simultaneously at 20 adjacent wavelengths, each with 20 μs time resolution. For studies in the infrared the silicon diodes are replaced by a 20 element PbSe (photoconducting) array of similar dimensions (1×4 mm/element), cooled by a three-stage thermoelectric device. These elements have useful sensitivities over 1.0-6.7 μm. Three interchangeable gratings in a 1/4 m monochromator cover the following spectral ranges: 1.0-2.5 μm (resolution 33.6 cm-1) 2.5-4.5 μm (16.8 cm-1) 4.0-6.5 μm (16.7 cm-1). Incorporated in the new housing there are individually controlled bias-power sources for each detector, two stages of analogue amplification and a 20-line parallel output to the previously constructed digitizer, and record/hold computer. The immediate application of this system is the study of emission and absorption spectra of shock heated hydrocarbons-C2H2, C4H4 and C6H6-which are possible precursors of species that generate infrared emissions in the interstellar medium. It has been recently proposed that these radiations are due to PAH that emit in the infrared upon relaxation from highly excited states. However, it is possible that such emissions could be due to shock-heated low molecular-weight hydrocarbons, which are known to be present in significant abundances, ejected into the interstellar medium during stellar outer atmospheric eruptions. The full Swan band system appeared in time-integrated emission spectra from shock heated C2H2 (1% in Ar; T5eq~=2500K) no soot was generated. At low resolution the profiles on the high frequency side of the black body maximum show no distinctive features. These could be fitted to Planck curves, with temperatures that declined with time from an initial high that was intermediate between T5 (no

Interpretation of magnetic circular dichroism of X-ray emission spectra

International Nuclear Information System (INIS)

Takayama, Yasuhiro; Yoshida, Tetsuo; Nakamura, Satoshi; Sasaki, Naoya; Ishii, Hiroyoshi; Miyahara, Tsuneaki

2006-01-01

We have measured the dependence of the magnetic circular dichroism (MCD) of the X-ray emission spectra (XES) on the temperature and incident angle for a Gd thin film. The energy of the incident photon for the XES was 138.25eV, which corresponded to the resonant excitation to the 8 D 9/2 intermediate state. The dependence of the observed MCD on the temperature and incident angle was quite different from that of the magnetic moment estimated with a SQUID magnetometer. By considering the reflection, saturation effect, self-absorption effect and magnetic anisotropy of the thin film, the agreement of the two behaviors was considerably improved. This result shows that the revisions of the MCD of the XES are extremely important for the quantitative estimation of the magnetic moment from the MCD of the XES. (author)

Visible and Near-IR Reflectance Spectra of Smectite Acquired Under Dry Conditions for Interpretation of Martian Surface Mineralogy

Science.gov (United States)

Morris, Richard V.; Achilles, Cherie N; Archer, Paul D.; Graff, Trevor G.; Agresti, David G.; Ming, Douglas W; Golden, Dadi C.; Mertzman, Stanley A.

2011-01-01

Visible and near-IR (VNIR) spectra from the MEx OMEGA and the MRO CRISM hyper-spectral imaging instruments have spectral features associated with the H2O molecule and M OH functional groups (M = Mg, Fe, Al, and Si). Mineralogical assignments of martian spectral features are made on the basis of laboratory VNIR spectra, which were often acquired under ambient (humid) conditions. Smectites like nontronite, saponite, and montmorillionite have interlayer H2O that is exchangeable with their environment, and we have acquired smectite reflectance spectra under dry environmental conditions for interpretation of martian surface mineralogy. We also obtained chemical, Moessbauer (MB), powder X-ray diffraction (XRD), and thermogravimetric (TG) data to understand variations in spectral properties. VNIR spectra were recorded in humid lab air at 25-35C, in a dynamic dry N2 atmosphere (50-150 ppmv H2O) after exposing the smectite samples (5 nontronites, 3 montmorillionites, and 1 saponite) to that atmosphere for up to approximately l000 hr each at 25-35C, approximately 105C, and approximately 215C, and after re-exposure to humid lab air. Heating at 105C and 215C for approximately 1000 hr is taken as a surrogate for geologic time scales at lower temperatures. Upon exposure to dry N2, the position and intensity of spectral features associated with M-OH were relatively insensitive to the dry environment, and the spectral features associated with H2O (e.g., approximately 1.90 micrometers) decreased in intensity and are sometimes not detectable by the end of the 215C heating step. The position and intensity of H2O spectral features recovered upon re-exposure to lab air. XRD data show interlayer collapse for the nontronites and Namontmorillionites, with the interlayer remaining collapsed for the latter after re-exposure to lab air. The interlayer did not collapse for the saponite and Ca-montmorillionite. TG data show that the concentration of H2O derived from structural OH was invariant

Characterization and identification of microorganisms by FT-IR microspectrometry

Science.gov (United States)

Ngo-Thi, N. A.; Kirschner, C.; Naumann, D.

2003-12-01

We report on a novel FT-IR approach for microbial characterization/identification based on a light microscope coupled to an infrared spectrometer which offers the possibility to acquire IR-spectra of microcolonies containing only few hundred cells. Microcolony samples suitable for FT-IR microspectroscopic measurements were obtained by a replica technique with a stamping device that transfers spatially accurate cells of microcolonies growing on solid culture plates to a special, IR-transparent or reflecting stamping plate. High quality spectra could be recorded either by applying the transmission/absorbance or the reflectance/absorbance mode of the infrared microscope. Signal to noise ratios higher than 1000 were obtained for microcolonies as small as 40 μm in diameter. Reproducibility levels were established that allowed species and strain identification. The differentiation and classification capacity of the FT-IR microscopic technique was tested for different selected microorganisms. Cluster and factor analysis methods were used to evaluate the complex spectral data. Excellent discrimination between bacteria and yeasts, and at the same time Gram-negative and Gram-positive bacterial strains was obtained. Twenty-two selected strains of different species within the genus Staphylococcus were repetitively measured and could be grouped into correct species cluster. Moreover, the results indicated that the method allows also identifications at the subspecies level. Additionally, the new approach allowed spectral mapping analysis of single colonies which provided spatially resolved characterization of growth heterogeneity within complex microbial populations such as colonies.

Phosphorescent Molecularly Doped Light-Emitting Diodes with Blended Polymer Host and Wide Emission Spectra

Directory of Open Access Journals (Sweden)

Jun Wang

2013-01-01

Full Text Available Stable green light emission and high efficiency organic devices with three polymer layers were fabricated using bis[2-(4′-tert-butylphenyl-1-phenyl-1H-benzoimidazole-N,C2′] iridium(III (acetylacetonate doped in blended host materials. The 1 wt% doping concentration showed maximum luminance of 7841 cd/cm2 at 25.6 V and maximum current efficiency of 9.95 cd/A at 17.2 V. The electroluminescence spectra of devices indicated two main peaks at 522 nm and 554 nm coming from phosphor dye and a full width at half maximum (FWHM of 116 nm. The characteristics of using blended host, doping iridium complex, emission spectrum, and power efficiency of organic devices were investigated.

Ab initio and density functional force field studies on the IR spectra and structure of diazonium dicyanomethylide (diazodicyanomethane)

Science.gov (United States)

Georgieva, Miglena K.

2004-03-01

The structure of diazonium dicyanomethylide (diazodicyanomethane) +N 2-C(CN) 2-↔N 2C(CN) 2 has been studied on the basis of ab initio HF, MP2 and DFT BLYP force field calculations, as well as of literature IR spectra and X-ray diffraction structural data. The results have been compared with those obtained for a series of chemical relatives of the title compound, i.e. molecules, push-pull molecules, anions and zwitterions, containing α-dicyano or diazo fragments, and especially substituted ammonium dicyanomethylides and diazomethane +N 2-CH 2-↔N 2CH 2. It has been found on the basis of spectral, bond length, bond order and electric charge analyses that the diazonium (or carbanionic, left) canonical form is much more important for the title zwitterion, than the corresponding one for diazomethane. So, the title compound can be named (and considered as) both diazonium dicyanomethylide and dicyanodiazomethane.

Fourier transform infrared emission spectra of MnH and MnD

Science.gov (United States)

Gordon, Iouli E.; Appadoo, Dominique R. T.; Shayesteh, Alireza; Walker, Kaley A.; Bernath, Peter F.

2005-01-01

Fourier transform infrared emission spectra of MnH and MnD were observed in the ground X7Σ + electronic state. The vibration-rotation bands from v = 1 → 0 to v = 3 → 2 for MnH and from v = 1 → 0 to v = 4 → 3 for MnD were recorded at an instrumental resolution of 0.0085 cm -1. Spectroscopic constants were determined for each vibrational level and equilibrium constants were found from a Dunham-type fit. The equilibrium vibrational constant ( ωe) for MnH was found to be 1546.84518(65) cm -1, the equilibrium rotational constant ( Be) is 5.6856789(103) cm -1 and the eqilibrium bond distance ( re) was determined to be 1.7308601(47) Å.

Non-LTE Stellar Population Synthesis of Globular Clusters Using Synthetic Integrated Light Spectra. I. Constructing the IL Spectra

Science.gov (United States)

Young, Mitchell. E.; Short, C. Ian

2017-02-01

We present an investigation of the globular cluster population synthesis method of McWilliam & Bernstein, focusing on the impact of non-LTE (NLTE) modeling effects and color-magnitude diagram (CMD) discretization. Johnson-Cousins-Bessel U - B, B-V, V-I, and J-K colors are produced for 96 synthetic integrated light (IL) spectra with two different discretization prescriptions and three degrees of NLTE treatment. These color values are used to compare NLTE- and LTE-derived population ages. Relative contributions of different spectral types to the IL spectra for different wavebands are measured. IL NLTE spectra are shown to be more luminous in the UV and optical than LTE spectra, but show stronger absorption features in the IR. The main features showing discrepancies between NLTE and LTE IL spectra may be attributed to light metals, primarily Fe I, Ca I, and Ti I, as well as TiO molecular bands. Main-sequence stars are shown to have negligible NLTE effects at IR wavelengths compared to more evolved stars. Photometric color values are shown to vary at the millimagnitude level as a function of CMD discretization. Finer CMD sampling for the upper main sequence and turnoff, base of the red giant branch, and the horizontal branch minimizes this variation. Differences in ages derived from LTE and NLTE IL spectra are found to range from 0.55 to 2.54 Gyr, comparable to the uncertainty in GC ages derived from color indices with observational uncertainties of 0.01 mag, the limiting precision of the Harris catalog.

THE SPATIAL EXTENT OF (U)LIRGs IN THE MID-INFRARED. I. THE CONTINUUM EMISSION

International Nuclear Information System (INIS)

DIaz-Santos, T.; Charmandaris, V.; Armus, L.; Petric, A. O.; Howell, J. H.; Murphy, E. J.; Inami, H.; Haan, S.; Marshall, J. A.; Stierwalt, S.; Surace, J. A.; Mazzarella, J. M.; Veilleux, S.; Bothun, G.; Appleton, P. N.; Evans, A. S.; Sanders, D. B.

2010-01-01

We present an analysis of the extended mid-infrared (MIR) emission of the Great Observatories All-Sky LIRG Survey sample based on 5-15 μm low-resolution spectra obtained with the Infrared Spectrograph on Spitzer. We calculate the fraction of extended emission (FEE) as a function of wavelength for the galaxies in the sample, FEE λ , defined as the fraction of the emission which originates outside of the unresolved component of a source at a given distance. We find that the FEE λ varies from one galaxy to another, but we can identify three general types of FEE λ : one where FEE λ is constant, one where features due to emission lines and polycyclic aromatic hydrocarbons appear more extended than the continuum, and a third which is characteristic of sources with deep silicate absorption at 9.7 μm. More than 30% of the galaxies have a median FEE λ larger than 0.5, implying that at least half of their MIR emission is extended. Luminous Infrared Galaxies (LIRGs) display a wide range of FEE in their warm dust continuum (0 ∼ 13.2 μ m ∼ 13.2 μ m that we find in many LIRGs suggest that the extended component of their MIR continuum emission originates in scales up to 10 kpc and may contribute as much as the nuclear region to their total MIR luminosity. The mean size of the LIRG cores at 13.2 μm is 2.6 kpc. However, once the IR luminosity of the systems reaches the threshold of L IR ∼ 10 11.8 L sun , slightly below the regime of Ultra-luminous Infrared Galaxies (ULIRGs), all sources become clearly more compact, with FEE 13.2 μ m ∼ IR ∼> 10 11.25 L sun strongly increases in those classified as mergers in their final stage of interaction. The FEE 13.2 μ m is also related to the contribution of an active galactic nucleus (AGN) to the MIR emission. Galaxies which are more AGN dominated are less extended, independently of their L IR . We finally find that the extent of the MIR continuum emission is correlated with the far-IR IRAS log(f 60 μ m /f 100 μ m

PCA: Principal Component Analysis for spectra modeling

Science.gov (United States)

Hurley, Peter D.; Oliver, Seb; Farrah, Duncan; Wang, Lingyu; Efstathiou, Andreas

2012-07-01

The mid-infrared spectra of ultraluminous infrared galaxies (ULIRGs) contain a variety of spectral features that can be used as diagnostics to characterize the spectra. However, such diagnostics are biased by our prior prejudices on the origin of the features. Moreover, by using only part of the spectrum they do not utilize the full information content of the spectra. Blind statistical techniques such as principal component analysis (PCA) consider the whole spectrum, find correlated features and separate them out into distinct components. This code, written in IDL, classifies principal components of IRS spectra to define a new classification scheme using 5D Gaussian mixtures modelling. The five PCs and average spectra for the four classifications to classify objects are made available with the code.

Analysis of the X-ray emission spectra of copper, germanium and rubidium plasmas produced at the Phelix laser facility

Science.gov (United States)

Comet, M.; Pain, J.-C.; Gilleron, F.; Piron, R.; Denis-Petit, D.; Méot, V.; Gosselin, G.; Morel, P.; Hannachi, F.; Gobet, F.; Tarisien, M.; Versteegen, M.

2017-03-01

We present the analysis of X-ray emission spectra of copper, germanium and rubidium plasmas measured at the Phelix laser facility. The laser intensity was around 6×1014 W.cm-2. The analysis is based on the hypothesis of an homogeneous plasma in local thermodynamic equilibrium using an effective temperature. This temperature is deduced from hydrodynamic simulations and collisional-radiative computations. Spectra are then calculated using the LTE opacity codes OPAMCDF and SCO-RCG and compared to experimental data.

FT-IR spectroscopy of lipoproteins—A comparative study

Science.gov (United States)

Krilov, Dubravka; Balarin, Maja; Kosović, Marin; Gamulin, Ozren; Brnjas-Kraljević, Jasminka

2009-08-01

FT-IR spectra, in the frequency region 4000-600 cm -1, of four major lipoprotein classes: very low density lipoprotein (VLDL), low density lipoprotein (LDL) and two subclasses of high density lipoproteins (HDL 2 and HDL 3) were analyzed to obtain their detailed spectral characterization. Information about the protein domain of particle was obtained from the analysis of amide I band. The procedure of decomposition and curve fitting of this band confirms the data already known about the secondary structure of two different apolipoproteins: apo A-I in HDL 2 and HDL 3 and apo B-100 in LDL and VLDL. For information about the lipid composition and packing of the particular lipoprotein the well expressed lipid bands in the spectra were analyzed. Characterization of spectral details in the FT-IR spectrum of natural lipoprotein is necessary to study the influence of external compounds on its structure.

Optimized geometry, vibration (IR and Raman spectra and nonlinear optical activity of p-nitroanilinium perchlorate molecule: A theoretical study

Directory of Open Access Journals (Sweden)

Tamer Ömer

2016-03-01

Full Text Available The molecular modeling of p-nitroanilinium perchlorate molecule was carried out by using B3LYP and HSEH1PBE levels of density functional theory (DFT. The IR and Raman spectra were simulated and the assignments of vibrational modes were performed on the basis of relative contribution of various internal co-ordinates. NBO analysis was performed to demonstrate charge transfer, conjugative interactions and the formation of intramolecular hydrogen bonding interactions within PNAPC. Obtained large dipole moment values showed that PNAPC is a highly polarizable complex, and the charge transfer occurs within PNAPC. Hydrogen bonding and charge transfer interactions were also displayed by small HOMO-LUMO gap and molecular electrostatic potential (MEP surface. The strong evidences that the material can be used as an efficient nonlinear optical (NLO material of PNAPC were demonstrated by considerable polarizability and hyperpolarizability values obtained at DFT levels.

LOCAL LUMINOUS INFRARED GALAXIES. II. ACTIVE GALACTIC NUCLEUS ACTIVITY FROM SPITZER/INFRARED SPECTROGRAPH SPECTRA

Energy Technology Data Exchange (ETDEWEB)

Alonso-Herrero, Almudena; Pereira-Santaella, Miguel [Centro de Astrobiologia, INTA-CSIC, E-28850 Torrejon de Ardoz, Madrid (Spain); Rieke, George H. [Steward Observatory, University of Arizona, Tucson, AZ 85721 (United States); Rigopoulou, Dimitra [Astrophysics Department, University of Oxford, Oxford OX1 3RH (United Kingdom)

2012-01-01

We quantify the active galactic nucleus (AGN) contribution to the mid-infrared (mid-IR) and the total infrared (IR, 8-1000 {mu}m) emission in a complete volume-limited sample of 53 local luminous infrared galaxies (LIRGs, L{sub IR} = 10{sup 11}-10{sup 12} L{sub Sun }). We decompose the Spitzer Infrared Spectrograph low-resolution 5-38 {mu}m spectra of the LIRGs into AGN and starburst components using clumpy torus models and star-forming galaxy templates, respectively. We find that 50% (25/50) of local LIRGs have an AGN component detected with this method. There is good agreement between these AGN detections through mid-IR spectral decomposition and other AGN indicators, such as the optical spectral class, mid-IR spectral features, and X-ray properties. Taking all the AGN indicators together, the AGN detection rate in the individual nuclei of LIRGs is {approx}62%. The derived AGN bolometric luminosities are in the range L{sub bol}(AGN) = (0.4-50) Multiplication-Sign 10{sup 43} erg s{sup -1}. The AGN bolometric contribution to the IR luminosities of the galaxies is generally small, with 70% of LIRGs having L{sub bol}[AGN]/L{sub IR} {<=} 0.05. Only {approx_equal} 8% of local LIRGs have a significant AGN bolometric contribution L{sub bol}[AGN]/L{sub IR} > 0.25. From the comparison of our results with literature results of ultraluminous infrared galaxies (L{sub IR} = 10{sup 12}-10{sup 13} L{sub Sun }), we confirm that in the local universe the AGN bolometric contribution to the IR luminosity increases with the IR luminosity of the galaxy/system. If we add up the AGN bolometric luminosities we find that AGNs only account for 5%{sub -3%}{sup +8%} of the total IR luminosity produced by local LIRGs (with and without AGN detections). This proves that the bulk of the IR luminosity of local LIRGs is due to star formation activity. Taking the newly determined IR luminosity density of LIRGs in the local universe, we then estimate an AGN IR luminosity density of {Omega}{sup AGN

The near-infrared broad emission line region of active galactic nuclei - II. The 1-μm continuum

Science.gov (United States)

Landt, Hermine; Elvis, Martin; Ward, Martin J.; Bentz, Misty C.; Korista, Kirk T.; Karovska, Margarita

2011-06-01

We use quasi-simultaneous near-infrared (near-IR) and optical spectroscopy from four observing runs to study the continuum around 1 μm in 23 well-known broad emission line active galactic nuclei (AGN). We show that, after correcting the optical spectra for host galaxy light, the AGN continuum around this wavelength can be approximated by the sum of mainly two emission components, a hot dust blackbody and an accretion disc. The accretion disc spectrum appears to dominate the flux at ˜ 1 μm, which allows us to derive a relation for estimating AGN black hole masses based on the near-IR virial product. This result also means that a near-IR reverberation programme can determine the AGN state independent of simultaneous optical spectroscopy. On average we derive hot dust blackbody temperatures of ˜1400 K, a value close to the sublimation temperature of silicate dust grains, and relatively low hot dust covering factors of ˜7 per cent. Our preliminary variability studies indicate that in most sources, the hot dust emission responds to changes in the accretion disc flux with the expected time lag; however, a few sources show a behaviour that can be attributed to dust destruction.

Study of the structural characteristics of a group of natural silicates by means of their Kβ emission spectra

International Nuclear Information System (INIS)

Torres Deluigi, Maria Torres; Strasser, Edgardo N.; Vasconcellos, Marcos A.Z.; Riveros, Jose A.

2006-01-01

In this work, the Si Kβ and Al Kβ emission spectra of a group of natural silicates typical of a region in San Luis (Argentina) are described qualitatively within the frame of the Molecular Orbital (MO) theory. Since these spectra come from electron transitions from valence orbitals, they offer information on the chemical bonds that are present and on the molecular orbitals involved. The spectra were obtained by means of an electron microprobe. The energies, intensities and full-width at half-maximum (FWHM) of the lines that conform the silicon and aluminium Kβ spectra were quantified. It was observed that an increase in the number of oxygen ions shared by the tetrahedra (SiO 4 ) 4- caused a lineal increase in the FWHM of the Si Kβ 1,3 and Al Kβ 1,3 lines. This behavior is caused by the increase of the covalent character of the Si-O and Al-O bonds with the quantity of oxygen ions shared by the adjacent tetrahedra

DFT Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters

Science.gov (United States)

2017-10-31

VC-nH2O for Small and Water-Dominated Molecular Clusters October 31, 2017 Approved for public release; distribution is unlimited. L. Huang S.g...Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters L. Huang,1 S.G...nH2O molecular clusters using density function theory (DFT). DFT can provide interpretation of absorption spectra with respect to molecular

Predicting ambient aerosol thermal-optical reflectance measurements from infrared spectra: elemental carbon

Science.gov (United States)

Dillner, A. M.; Takahama, S.

2015-10-01

Elemental carbon (EC) is an important constituent of atmospheric particulate matter because it absorbs solar radiation influencing climate and visibility and it adversely affects human health. The EC measured by thermal methods such as thermal-optical reflectance (TOR) is operationally defined as the carbon that volatilizes from quartz filter samples at elevated temperatures in the presence of oxygen. Here, methods are presented to accurately predict TOR EC using Fourier transform infrared (FT-IR) absorbance spectra from atmospheric particulate matter collected on polytetrafluoroethylene (PTFE or Teflon) filters. This method is similar to the procedure developed for OC in prior work (Dillner and Takahama, 2015). Transmittance FT-IR analysis is rapid, inexpensive and nondestructive to the PTFE filter samples which are routinely collected for mass and elemental analysis in monitoring networks. FT-IR absorbance spectra are obtained from 794 filter samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites collected during 2011. Partial least squares regression is used to calibrate sample FT-IR absorbance spectra to collocated TOR EC measurements. The FT-IR spectra are divided into calibration and test sets. Two calibrations are developed: one developed from uniform distribution of samples across the EC mass range (Uniform EC) and one developed from a uniform distribution of Low EC mass samples (EC < 2.4 μg, Low Uniform EC). A hybrid approach which applies the Low EC calibration to Low EC samples and the Uniform EC calibration to all other samples is used to produce predictions for Low EC samples that have mean error on par with parallel TOR EC samples in the same mass range and an estimate of the minimum detection limit (MDL) that is on par with TOR EC MDL. For all samples, this hybrid approach leads to precise and accurate TOR EC predictions by FT-IR as indicated by high coefficient of determination (R2; 0.96), no bias (0.00 μg m-3, a

Surface defect assisted broad spectra emission from CdSe quantum dots for white LED application

Science.gov (United States)

Samuel, Boni; Mathew, S.; Anand, V. R.; Correya, Adrine Antony; Nampoori, V. P. N.; Mujeeb, A.

2018-02-01

This paper reports, broadband photoluminescence from CdSe quantum dots (QDs) under the excitation of 403 nm using fluorimeter and 403 nm CW laser excitation. The broad spectrum obtained from the colloidal quantum dots was ranges from 450 nm to 800 nm. The broadness of the spectra was attributed to the merging of band edge and defect driven emissions from the QDs. Six different sizes of particles were prepared via kinetic growth method by using CdO and elemental Se as sources of Cd and Se respectively. The particle sizes were measured from TEM images. The size dependent effect on broad emission was also studied and the defect state emission was found to be predominant in very small QDs. The defect driven emission was also observed to be redshifted, similar to the band edge emission, due to quantum confinement effect. The emission corresponding to different laser power was also studied and a linear relation was obtained. In order to study the colour characteristics of the emission, CIE chromaticity coordinate, CRI and CCT of the prepared samples were measured. It is observed that, these values were tunable by the addition of suitable intensity of blue light from the excitation source to yield white light of various colour temperatures. The broad photoluminescence spectrum of the QDs, were compared with that of a commercially available white LED. It was found that the prepared QDs are good alternatives for the phosphor in phosphor converted white LEDs, to provide good spectral tunability.

A UV to mid-IR study of AGN selection

Energy Technology Data Exchange (ETDEWEB)

Chung, Sun Mi; Kochanek, Christopher S. [Department of Astronomy, The Ohio State University, 140 West 18th Avenue, Columbus, OH 43210 (United States); Assef, Roberto [Núcleo de Astronomía de la Facultad de Ingeniería, Universidad Diego Portales, Av. Ejército Libertador 441, Santiago (Chile); Brown, Michael J. I. [School of Physics, Monash University, Clayton, Vic 3800 (Australia); Stern, Daniel [Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Drive, Mail Stop 169-221, Pasadena, CA 91109 (United States); Jannuzi, Buell T. [Department of Astronomy and Steward Observatory, University of Arizona, Tucson, AZ 85721 (United States); Gonzalez, Anthony H. [Department of Astronomy, University of Florida, Gainesville, FL 32611 (United States); Hickox, Ryan C. [Department of Physics and Astronomy, Dartmouth College, 6127 Wilder Laboratory, Hanover, NH 03755 (United States); Moustakas, John [Department of Physics and Astronomy, Siena College, 515 Loudon Road, Loudonville, NY 12211 (United States)

2014-07-20

We classify the spectral energy distributions (SEDs) of 431,038 sources in the 9 deg{sup 2} Boötes field of the NOAO Deep Wide-Field Survey (NDWFS). There are up to 17 bands of data available per source, including ultraviolet (GALEX), optical (NDWFS), near-IR (NEWFIRM), and mid-infrared (IRAC and MIPS) data, as well as spectroscopic redshifts for ∼20,000 objects, primarily from the AGN and Galaxy Evolution Survey. We fit galaxy, active galactic nucleus (AGN), stellar, and brown dwarf templates to the observed SEDs, which yield spectral classes for the Galactic sources and photometric redshifts and galaxy/AGN luminosities for the extragalactic sources. The photometric redshift precision of the galaxy and AGN samples are σ/(1 + z) = 0.040 and σ/(1 + z) = 0.169, respectively, with the worst 5% outliers excluded. On the basis of the χ{sub ν}{sup 2} of the SED fit for each SED model, we are able to distinguish between Galactic and extragalactic sources for sources brighter than I = 23.5 mag. We compare the SED fits for a galaxy-only model and a galaxy-AGN model. Using known X-ray and spectroscopic AGN samples, we confirm that SED fitting can be successfully used as a method to identify large populations of AGNs, including spatially resolved AGNs with significant contributions from the host galaxy and objects with the emission line ratios of 'composite' spectra. We also use our results to compare with the X-ray, mid-IR, optical color, and emission line ratio selection techniques. For an F-ratio threshold of F > 10, we find 16,266 AGN candidates brighter than I = 23.5 mag and a surface density of ∼1900 AGN deg{sup –2}.

Sugar and acid content of Citrus prediction modeling using FT-IR fingerprinting in combination with multivariate statistical analysis.

Science.gov (United States)

Song, Seung Yeob; Lee, Young Koung; Kim, In-Jung

2016-01-01

A high-throughput screening system for Citrus lines were established with higher sugar and acid contents using Fourier transform infrared (FT-IR) spectroscopy in combination with multivariate analysis. FT-IR spectra confirmed typical spectral differences between the frequency regions of 950-1100 cm(-1), 1300-1500 cm(-1), and 1500-1700 cm(-1). Principal component analysis (PCA) and subsequent partial least square-discriminant analysis (PLS-DA) were able to discriminate five Citrus lines into three separate clusters corresponding to their taxonomic relationships. The quantitative predictive modeling of sugar and acid contents from Citrus fruits was established using partial least square regression algorithms from FT-IR spectra. The regression coefficients (R(2)) between predicted values and estimated sugar and acid content values were 0.99. These results demonstrate that by using FT-IR spectra and applying quantitative prediction modeling to Citrus sugar and acid contents, excellent Citrus lines can be early detected with greater accuracy. Copyright © 2015 Elsevier Ltd. All rights reserved.

Fourier transform infrared spectra applications to chemical systems

CERN Document Server

Ferraro, John R

1978-01-01

Fourier Transform Infrared Spectroscopy: Applications to Chemical Systems presents the chemical applications of the Fourier transform interferometry (FT-IR).The book contains discussions on the applications of FT-IR in the fields of chromatography FT-IR, polymers and biological macromolecules, emission spectroscopy, matrix isolation, high-pressure interferometry, and far infrared interferometry. The final chapter is devoted to the presentation of the use of FT-IR in solving national technical problems such as air pollution, space exploration, and energy related subjects.Researc

AXION DECAY AND ANISOTROPY OF NEAR-IR EXTRAGALACTIC BACKGROUND LIGHT

Energy Technology Data Exchange (ETDEWEB)

Gong, Yan; Chen, Xuelei [National Astronomical Observatories, Chinese Academy of Sciences, Beijing, 100012 (China); Cooray, Asantha; Mitchell-Wynne, Ketron [Department of Physics and Astronomy, University of California, Irvine, CA 92697 (United States); Zemcov, Michael [Center for Detectors, School of Physics and Astronomy, Rochester Institute of Technology, Rochester, NY 14623 (United States); Smidt, Joseph [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

2016-07-10

The extragalactic background light (EBL) is composed of the cumulative radiation from all galaxies and active galactic nuclei over cosmic history. In addition to point sources, the EBL also contains information from diffuse sources of radiation. The angular power spectra of the near-infrared intensities could contain additional signals, and a complete understanding of the nature of the infrared (IR) background is still lacking in the literature. Here we explore the constraints that can be placed on particle decays, especially candidate dark matter (DM) models involving axions that trace DM halos of galaxies. Axions with a mass around a few electronvolts will decay via two photons with wavelengths in the near-IR band and will leave a signature in the IR background intensity power spectrum. Using recent power spectra measurements from the Hubble Space Telescope and the Cosmic Infrared Background Experiment, we find that the 0.6–1.6 μ m power spectra can be explained by axions with masses around 4 eV. The total axion abundance Ω{sub a} ≃ 0.05, and it is comparable to the baryon density of the universe. The suggested mean axion mass and abundance are not ruled out by existing cosmological observations. Interestingly, the axion model with a mass distribution is preferred by the data, which cannot be explained by the standard quantum chromodynamics theory and needs further discussion.

Multispectral Observations of Explosive Gas Emissions from Santiaguito, Guatemala

Science.gov (United States)

Carn, S. A.; Watson, M.; Thomas, H.; Rodriguez, L. A.; Campion, R.; Prata, F. J.

2016-12-01

Santiaguito volcano, Guatemala, has been persistently active for decades, producing frequent explosions from its actively growing lava dome. Repeated release of volcanic gases contains information about conduit processes during the cyclical explosions at Santiaguito, but the composition of the gas phase and the amount of volatiles released in each explosion remains poorly constrained. In addition to its persistent activity, Santiaguito offers an exceptional opportunity to investigate lava dome degassing processes since the upper surface of the active lava dome can be viewed from the summit of neighboring Santa Maria. In January 2016 we conducted multi-spectral observations of Santiaguito's explosive eruption plumes and passive degassing from multiple perspectives as part of the first NSF-sponsored `Workshop on Volcanoes' instrument deployment. Gas measurements included open-path Fourier-Transform infrared (OP-FTIR) spectroscopy from the Santa Maria summit, coincident with ultraviolet (UV) and infrared (IR) camera and UV Differential Optical Absorption Spectroscopy (DOAS) from the El Mirador site below Santiaguito's active Caliente lava dome. Using the OP-FTIR in passive mode with the Caliente lava dome as the source of IR radiation, we were able to collect IR spectra at high temporal resolution prior to and during two explosions of Santiaguito on 7-8 January, with volcanic SO2 and H2O emissions detected. UV and IR camera data provide constraints on the total SO2 burden in the emissions (and potentially the volcanic ash burden), which coupled with the FTIR gas ratios provides new constraints on the mass and composition of volatiles driving explosions at Santiaguito. All gas measurements indicate significant volatile release during explosions with limited degassing during repose periods. In this presentation we will present ongoing analysis of the unique Santiaguito gas dataset including estimation of the total volatile mass released in explosions and an

Olivine Composition of the Mars Trojan 5261 Eureka: Spitzer IRS Data

Science.gov (United States)

Lim, L. F.; Burt, B. J.; Emery, J. P.; Mueller, M.; Rivkin, A. S.; Trilling, D.

2011-01-01

The largest Mars trojan, 5261 Eureka, is one of two prototype "Sa" asteroids in the Bus-Demeo taxonomy. Analysis of its visible/near-IR spectrum led to the conclusion that it might represent either an angritic analog or an olivine-rich composition such as an R chondrite. Spitzer IRS data (5-30 micrometers) have enabled us to resolve this ambiguity. The thermal-IR spectrum exhibits strong olivine reststrahlen features consistent with a composition of approximately equals Fo60-70. Laboratory spectra of R chondrites, brachinites, and chassignites are dominated by similar features.

2D IR spectra of cyanide in water investigated by molecular dynamics simulations

Science.gov (United States)

Lee, Myung Won; Carr, Joshua K.; Göllner, Michael; Hamm, Peter; Meuwly, Markus

2013-01-01

Using classical molecular dynamics simulations, the 2D infrared (IR) spectroscopy of CN− solvated in D2O is investigated. Depending on the force field parametrizations, most of which are based on multipolar interactions for the CN− molecule, the frequency-frequency correlation function and observables computed from it differ. Most notably, models based on multipoles for CN− and TIP3P for water yield quantitatively correct results when compared with experiments. Furthermore, the recent finding that T 1 times are sensitive to the van der Waals ranges on the CN− is confirmed in the present study. For the linear IR spectrum, the best model reproduces the full widths at half maximum almost quantitatively (13.0 cm−1 vs. 14.9 cm−1) if the rotational contribution to the linewidth is included. Without the rotational contribution, the lines are too narrow by about a factor of two, which agrees with Raman and IR experiments. The computed and experimental tilt angles (or nodal slopes) α as a function of the 2D IR waiting time compare favorably with the measured ones and the frequency fluctuation correlation function is invariably found to contain three time scales: a sub-ps, 1 ps, and one on the 10-ps time scale. These time scales are discussed in terms of the structural dynamics of the surrounding solvent and it is found that the longest time scale (≈10 ps) most likely corresponds to solvent exchange between the first and second solvation shell, in agreement with interpretations from nuclear magnetic resonance measurements.

Paradigms and challenges for bioapplication of rare earth upconversion luminescent nanoparticles: small size and tunable emission/excitation spectra.

Science.gov (United States)

Sun, Ling-Dong; Wang, Ye-Fu; Yan, Chun-Hua

2014-04-15

Rare earth (RE) materials, which are excited in the ultraviolet and emit in the visible light spectrum, are widely used as phosphors for lamps and displays. In the 1960's, researchers reported an abnormal emission phenomenon where photons emitted from a RE element carried more energy than those absorbed, owing to the sequential energy transfer between two RE ions--Yb(3+)-sensitized Er(3+) or Tm(3+)--in the solid state. After further study, researchers named this abnormal emission phenomenon upconversion (UC) emission. More recent approaches take advantage of solution-based synthesis, which allows creation of homogenous RE nanoparticles (NPs) with controlled size and structure that are capable of UC emission. Such nanoparticles are useful for many applications, especially in biology. For these applications, researchers seek small NPs with high upconversion emission intensity. These UCNPs have the potential to have multicolor and tunable emissions via various activators. A vast potential for future development remains by developing molecular antennas and energy transfer within RE ions. We expect UCNPs with optimized spectra behavior to meet the increasing demand of potential applications in bioimaging, biological detection, and light conversion. This Account focuses on efforts to control the size and modulate the spectra of UCNPs. We first review efforts in size control. One method is careful control of the synthesis conditions to manipulate particle nucleation and growth, but more recently researchers have learned that the doping conditions can affect the size of UCNPs. In addition, constructing homogeneous core/shell structures can control nanoparticle size by adjusting the shell thickness. After reviewing size control, we consider how diverse applications impose different requirements on excitation and/or emission photons and review recent developments on tuning of UC spectral profiles, especially the extension of excitation/emission wavelengths and the adjustment

FT-IR microscopical analysis with synchrotron radiation: The microscope optics and system performance

International Nuclear Information System (INIS)

Reffner, J.A.; Martoglio, P.A.; Williams, G.P.

1995-01-01

When a Fourier transform infrared (FT-IR) microspectrometer was first interfaced with the National Synchrotron Light Source (NSLS) in September 1993, there was an instant realization that the performance at the diffraction limit had increased 40-100 times. The synchrotron source transformed the IR microspectrometer into a true IR microprobe, providing high-quality IR spectra for probe diameters at the diffraction limit. The combination of IR microspectroscopy and synchrotron radiation provides a powerful new tool for molecular spectroscopy. The ability to perform IR microspectroscopy with synchrotron radiation is still under development at Brookhaven National Laboratory, but several initial studies have been completed that demonstrate the broad-ranging applications of this technology and its potential for materials characterization

FT-IR microscopical analysis with synchrotron radiation: The microscope optics and system performance

Energy Technology Data Exchange (ETDEWEB)

Reffner, J.A.; Martoglio, P.A. [Spectra-Tech, Inc., Shelton, CT (United States); Williams, G.P. [Brookhaven National Lab., Upton, NY (United States)

1995-01-01

When a Fourier transform infrared (FT-IR) microspectrometer was first interfaced with the National Synchrotron Light Source (NSLS) in September 1993, there was an instant realization that the performance at the diffraction limit had increased 40-100 times. The synchrotron source transformed the IR microspectrometer into a true IR microprobe, providing high-quality IR spectra for probe diameters at the diffraction limit. The combination of IR microspectroscopy and synchrotron radiation provides a powerful new tool for molecular spectroscopy. The ability to perform IR microspectroscopy with synchrotron radiation is still under development at Brookhaven National Laboratory, but several initial studies have been completed that demonstrate the broad-ranging applications of this technology and its potential for materials characterization.

UNTANGLING THE NEAR-IR SPECTRAL FEATURES IN THE PROTOPLANETARY ENVIRONMENT OF KH 15D

Energy Technology Data Exchange (ETDEWEB)

Arulanantham, Nicole A.; Herbst, William; Gilmore, Martha S.; Cauley, P. Wilson [Astronomy Department, Wesleyan University, Middletown, CT 06459 (United States); Leggett, S. K., E-mail: nicole.arulanantham@colorado.edu [Gemini Observatory (North), Hilo, HI 96720 (United States)

2017-01-10

We report on Gemini/GNIRS observations of the binary T Tauri system V582 Mon (KH 15D) at three orbital phases. These spectra allow us to untangle five components of the system: the photosphere and magnetosphere of star B, the jet, scattering properties of the ring material, and excess near-infrared (near-IR) radiation previously attributed to a possible self-luminous planet. We confirm an early-K subgiant classification for star B and show that the magnetospheric He i emission line is variable, possibly indicating increased mass accretion at certain times. As expected, the H{sub 2} emission features associated with the inner part of the jet show no variation with orbital phase. We show that the reflectance spectrum for the scattered light has a distinctive blue slope and spectral features consistent with scattering and absorption by a mixture of water and methane ice grains in the 1–50 μ m size range. This suggests that the methane frost line is closer than ∼5 au in this system, requiring that the grains be shielded from direct radiation. After correcting for features from the scattered light, jet, magnetosphere, and photosphere, we confirm the presence of leftover near-IR light from an additional source, detectable near minimum brightness. A spectral emission feature matching the model spectrum of a 10 M {sub J}, 1 Myr old planet is found in the excess flux, but other expected features from this model are not seen. Our observations, therefore, tentatively support the picture that a luminous planet is present within the system, although they cannot yet be considered definitive.

Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models.

Science.gov (United States)

Martínez-Fernández, L; Pepino, A J; Segarra-Martí, J; Banyasz, A; Garavelli, M; Improta, R

2016-09-13

The optical spectra of 5-methylcytidine in three different solvents (tetrahydrofuran, acetonitrile, and water) is measured, showing that both the absorption and the emission maximum in water are significantly blue-shifted (0.08 eV). The absorption spectra are simulated based on CAM-B3LYP/TD-DFT calculations but including solvent effects with three different approaches: (i) a hybrid implicit/explicit full quantum mechanical approach, (ii) a mixed QM/MM static approach, and (iii) a QM/MM method exploiting the structures issuing from molecular dynamics classical simulations. Ab-initio Molecular dynamics simulations based on CAM-B3LYP functionals have also been performed. The adopted approaches all reproduce the main features of the experimental spectra, giving insights on the chemical-physical effects responsible for the solvent shifts in the spectra of 5-methylcytidine and providing the basis for discussing advantages and limitations of the adopted solvation models.

Chemical profiling and adulteration screening of Aquilariae Lignum Resinatum by Fourier transform infrared (FT-IR) spectroscopy and two-dimensional correlation infrared (2D-IR) spectroscopy

Science.gov (United States)

Qu, Lei; Chen, Jian-bo; Zhang, Gui-Jun; Sun, Su-qin; Zheng, Jing

2017-03-01

As a kind of expensive perfume and valuable herb, Aquilariae Lignum Resinatum (ALR) is often adulterated for economic motivations. In this research, Fourier transform infrared (FT-IR) spectroscopy is employed to establish a simple and quick method for the adulteration screening of ALR. First, the principal chemical constituents of ALR are characterized by FT-IR spectroscopy at room temperature and two-dimensional correlation infrared (2D-IR) spectroscopy with thermal perturbation. Besides the common cellulose and lignin compounds, a certain amount of resin is the characteristic constituent of ALR. Synchronous and asynchronous 2D-IR spectra indicate that the resin (an unstable secondary metabolite) is more sensitive than cellulose and lignin (stable structural constituents) to the thermal perturbation. Using a certified ALR sample as the reference, the infrared spectral correlation threshold is determined by 30 authentic samples and 6 adulterated samples. The spectral correlation coefficient of an authentic ALR sample to the standard reference should be not less than 0.9886 (p = 0.01). Three commercial adulterated ALR samples are identified by the correlation threshold. Further interpretation of the infrared spectra of the adulterated samples indicates the common adulterating methods - counterfeiting with other kind of wood, adding ingredient such as sand to increase the weight, and adding the cheap resin such as rosin to increase the content of resin compounds. Results of this research prove that FT-IR spectroscopy can be used as a simple and accurate quality control method of ALR.

Ligand-bridged dinuclear cyclometalated Ir(III) complexes: from metallamacrocycles to discrete dimers.

Science.gov (United States)

Chandrasekhar, Vadapalli; Hajra, Tanima; Bera, Jitendra K; Rahaman, S M Wahidur; Satumtira, Nisa; Elbjeirami, Oussama; Omary, Mohammad A

2012-02-06

Metallamacrocycles 1, 2, and 3 of the general formula [{Ir(ppy)(2)}(2)(μ-BL)(2)](OTf)(2) (ppyH = 2-phenyl pyridine; BL = 1,2-bis(4-pyridyl)ethane (bpa) (1), 1,3-bis(4-pyridyl)propane (bpp) (2), and trans-1,2-bis(4-pyridyl)ethylene (bpe) (3)) have been synthesized by the reaction of [{(ppy)(2)Ir}(2)(μ-Cl)(2)], first with AgOTf to effect dechlorination and later with various bridging ligands. Open-frame dimers [{Ir(ppy)(2)}(2)(μ-BL)](OTf)(2) were obtained in a similar manner by utilizing N,N'-bis(2-pyridyl)methylene-hydrazine (abp) and N,N'-(bis(2-pyridyl)formylidene)ethane-1,2-diamine (bpfd) (for compounds 4 and 5, respectively) as bridging ligands. Molecular structures of 1, 3, 4, and 5 were established by X-ray crystallography. Cyclic voltammetry experiments reveal weakly interacting "Ir(ppy)(2)" units bridged by ethylene-linked bpe ligand in 3; on the contrary the metal centers are electronically isolated in 1 and 2 where the bridging ligands are based on ethane and propane linkers. The dimer 4 exhibits two accessible reversible reduction couples separated by 570 mV indicating the stability of the one-electron reduced species located on the diimine-based bridge abp. The "Ir(ppy)(2)" units in compound 5 are noninteracting as the electronic conduit is truncated by the ethane spacer in the bpfd bridge. The dinuclear compounds 1-5 show ligand centered (LC) transitions involving ppy ligands and mixed metal to ligand/ligand to ligand charge transfer (MLCT/LLCT) transitions involving both the cyclometalating ppy and bridging ligands (BL) in the UV-vis spectra. For the conjugated bridge bpe in compound 3 and abp in compound 4, the lowest-energy charge-transfer absorptions are red-shifted with enhanced intensity. In accordance with their similar electronic structures, compounds 1 and 2 exhibit identical emissions. The presence of vibronic structures in these compounds indicates a predominantly (3)LC excited states. On the contrary, broad and unstructured

One- and two-photon spectra of Nd3+ clusters in CaF2 and SrF2 crystals

International Nuclear Information System (INIS)

Basiev, Tasoltan T; Voronov, Valerii V; Glotova, M Yu; Papashvili, A G; Karasik, Aleksandr Ya

2003-01-01

The polarised two-photon (IR) and one-photon (visible) luminescence excitation spectra of Nd 3+ nanoclusters in CaF 2 and SrF 2 crystals are measured at 10 K using a F - 2 :LiF colour centre laser tunable in spectral ranges 1090 - 1230 nm and 545 - 615 nm with an emission linewidth of ∼0.02 - 0.03 cm -1 , an average output power of ∼55 mW, and a pulse repetition rate of 10 Hz. The two-photon excitation spectra at the 4 I 9/2 → 4 G 5/2 transition reveal the structure, which is absent upon one-photon excitation, which can be explained by different selection rules for some Stark - Stark transitions upon one- and two-photon absorption. (special issue devoted to the memory of academician a m prokhorov)

High-resolution IR absorption spectroscopy of polycyclic aromatic hydrocarbons in the 3 μm region: role of hydrogenation and alkylation

Science.gov (United States)

Maltseva, Elena; Mackie, Cameron J.; Candian, Alessandra; Petrignani, Annemieke; Huang, Xinchuan; Lee, Timothy J.; Tielens, Alexander G. G. M.; Oomens, Jos; Buma, Wybren Jan

2018-03-01

Aim. We aim to elucidate the spectral changes in the 3 μm region that result from chemical changes in the molecular periphery of polycyclic aromatic hydrocarbons (PAHs) with extra hydrogens (H-PAHs) and methyl groups (Me-PAHs). Methods: Advanced laser spectroscopic techniques combined with mass spectrometry were applied on supersonically cooled 1,2,3,4-tetrahydronaphthalene, 9,10-dihydroanthracene, 9,10-dihydrophenanthrene, 1,2,3,6,7,8-hexahydropyrene, 9-methylanthracene, and 9,10-dimethylanthracene, allowing us to record mass-selective and conformationally selective absorption spectra of the aromatic, aliphatic, and alkyl CH-stretches in the 3.175 - 3.636 µm region with laser-limited resolution. We compared the experimental absorption spectra with standard harmonic calculations and with second-order vibrational perturbation theory anharmonic calculations that use the SPECTRO program for treating resonances. Results: We show that anharmonicity plays an important if not dominant role, affecting not only aromatic, but also aliphatic and alkyl CH-stretch vibrations. The experimental high-resolution data lead to the conclusion that the variation in Me- and H-PAHs composition might well account for the observed variations in the 3 μm emission spectra of carbon-rich and star-forming regions. Our laboratory studies also suggest that heavily hydrogenated PAHs form a significant fraction of the carriers of IR emission in regions in which an anomalously strong 3 μm plateau is observed.

Effects of the background environment on formation, evolution and emission spectra of laser-induced plasmas

International Nuclear Information System (INIS)

De Giacomo, A.; Dell'Aglio, M.; Gaudiuso, R.; Amoruso, S.; De Pascale, O.

2012-01-01

In this paper the most important features of Laser Induced Plasma (LIP) evolution were analyzed from the fundamental point of view, in order to point out the effects of background environment on the plasma emission spectra. In particular, the main differences between air and vacuum Laser-Induced Breakdown (LIBS) are discussed, as well as those arising in high-pressure gases and in liquid environment. As can be expected, the dynamics of the plasma is strongly dependent on the environment where the plasma itself expands, which can be exploited for several different applications, ranging from chemical analysis and process diagnostics to materials science. The effect of other experimental conditions, such as the state of aggregation of the irradiated target, and the effect of laser pulse duration are also briefly reviewed. - Highlights: ► General processes involved in laser ablation and plasma generation were reported. ► Effect of number density in the plasma on the spectra features was discussed. ► LIP in gases at different pressures, in liquids and in DP techniques was discussed. ► LIBS spectra in various environments and correlated applications were discussed.

Ir-Driven Dynamics of the 3-AMINOPHENOL-AMMONIA Complex

Science.gov (United States)

Heid, Cornelia G.; Merrill, W. G.; Case, Amanda; Crim, Fleming

2014-06-01

We report on gas-phase experiments investigating the predissociation and possible IR-driven isomerization of the 3-aminophenol-ammonia complex (3-AP-NH3). A molecular beam of 3-AP-NH3 is vibrationally excited with pulsed IR light, initiating an intramolecular vibrational redistribution and subsequent dissociation. The 3-AP fragment is then probed state-selectively via multiphoton ionization (REMPI) and time-of-flight mass spectrometry. Of particular interest is an IR-driven feature which we associate tentatively with a trans-cis isomerization process. We see clear correlation between the excitation of specific vibrational modes (namely the NH3 symmetric and OH stretches) and the presence of this feature, as evidenced by IR-action and IR-depletion spectra. The feature persists atop a broader signal which we assign to the predissociation of the complex and whose cutoff in REMPI-action experiments provides an upper bound on the dissociation energy for 3-AP-NH3.

UV-Visible Spectra of PAHs and Derivatives Seeded in Supersonic Jet. Astrophysical Implications

Science.gov (United States)

Salma, Bejaoui; Salama, Farid

2018-06-01

Laboratory absorption spectra of Polycyclic Aromatic Hydrocarbons (PAHs) and PAH derivatives measured under astrophysical relevant conditions are crucial to test the PAHs-DIBs hypothesis as well as the PAH model for the IR emission bands. Our dedicated experimental setup on the COsmic SImulation Chamber (COSmIC) provides an excellent platform to study neutral and ionized PAHs under the low temperature and pressure conditions that are representative of interstellar environments [1]. In this work, we study the effect of the substitution of CH bond(s) by a nitrogen atom(s) on the electronic spectra of phenanthrene. The electronic transitions associated with the lower excited states of neutral phenanthrene (C14H10) and phenanthridine (C13H9N) are measured in gas phase in the 315-345 nm region. Molecules are seeded in a supersonic expansion of argon gas and the absorption spectra are measured using the Cavity Ring Down Spectroscopy (CRDS) technique. Additional measurements of the absorption spectra of phenanthrene, phenantridine and 1,10-phenanthroline (C12H8N2) isolated in 10 K argon matrices are also performed. The comparison between the CRDS spectra with the absorption of the matrix-isolated molecules highlight the matrix-induced perturbations in band position, profiles and broadening and illustrates the need of gas phase measurements for more accurate comparisons with astronomical spectra.[1] Salama, F., Galazutdinov, G., Krelowski, et al. ApJ 728, 154[FS1] (2011).[2] A. Tielens, ApJ 526 Pt 1265–273 (2008),Acknowledgements: This research is supported by the APRA Program of NASA SMD

Predicting ambient aerosol Thermal Optical Reflectance (TOR) measurements from infrared spectra: organic carbon

Science.gov (United States)

Dillner, A. M.; Takahama, S.

2014-11-01

Organic carbon (OC) can constitute 50% or more of the mass of atmospheric particulate matter. Typically, the organic carbon concentration is measured using thermal methods such as Thermal-Optical Reflectance (TOR) from quartz fiber filters. Here, methods are presented whereby Fourier Transform Infrared (FT-IR) absorbance spectra from polytetrafluoroethylene (PTFE or Teflon) filters are used to accurately predict TOR OC. Transmittance FT-IR analysis is rapid, inexpensive, and non-destructive to the PTFE filters. To develop and test the method, FT-IR absorbance spectra are obtained from 794 samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites sampled during 2011. Partial least squares regression is used to calibrate sample FT-IR absorbance spectra to artifact-corrected TOR OC. The FTIR spectra are divided into calibration and test sets by sampling site and date which leads to precise and accurate OC predictions by FT-IR as indicated by high coefficient of determination (R2; 0.96), low bias (0.02 μg m-3, all μg m-3 values based on the nominal IMPROVE sample volume of 32.8 m-3), low error (0.08 μg m-3) and low normalized error (11%). These performance metrics can be achieved with various degrees of spectral pretreatment (e.g., including or excluding substrate contributions to the absorbances) and are comparable in precision and accuracy to collocated TOR measurements. FT-IR spectra are also divided into calibration and test sets by OC mass and by OM / OC which reflects the organic composition of the particulate matter and is obtained from organic functional group composition; this division also leads to precise and accurate OC predictions. Low OC concentrations have higher bias and normalized error due to TOR analytical errors and artifact correction errors, not due to the range of OC mass of the samples in the calibration set. However, samples with low OC mass can be used to predict samples with high OC mass indicating that the

Critical Dispersion-Theory Tests of Silicon's IR Refractive Index

Science.gov (United States)

Karstens, William; Smith, D. Y.

Silicon strongly absorbs both visible and UV light, but is highly transparent in the IR. Hence, it is a common choice for infrared windows and lenses. However, optical design is hindered by literature index values that disagree by up to 1%. In contrast optical-glass indices are known to 0.01% or better. The most widely available silicon IR indices are based on bulk measurements using either Snell's-Law refraction by a prism or channel-spectra interference of front- and backsurface reflections from a planar sample. To test the physical acceptability of these data, we have developed criteria based on a Taylor expansion of the Kramers-Kronig relation for the index at energies below strong inter-band transitions. These tests require that the coefficients of the series in powers of energy squared must be positive within the region of transparency. This is satisfied by essentially all prism measurements; their small scatter arises primarily from impurities and doping. In contrast, channel-spectra data fail in the second and third coefficients. A review of the experimental analysis indicates three problems besides purity: incorrect channel number arising from a channel-spectra model that neglects spectrum distortion by the weak lattice absorption; use of a series expansion of mixed parity in photon energy to describe the even-parity index; and use of an incorrect absorption energy in the Li-Sellmeier dispersion formula. Recommendations for IR index values for pure silicon will be discussed. Supported in part by the US Department of Energy, Office of Science, Office of Nuclear Physics under contract DE-AC02-06CH11357.

Using Fourier transform IR spectroscopy to analyze biological materials

Science.gov (United States)

Baker, Matthew J; Trevisan, Júlio; Bassan, Paul; Bhargava, Rohit; Butler, Holly J; Dorling, Konrad M; Fielden, Peter R; Fogarty, Simon W; Fullwood, Nigel J; Heys, Kelly A; Hughes, Caryn; Lasch, Peter; Martin-Hirsch, Pierre L; Obinaju, Blessing; Sockalingum, Ganesh D; Sulé-Suso, Josep; Strong, Rebecca J; Walsh, Michael J; Wood, Bayden R; Gardner, Peter; Martin, Francis L

2015-01-01

IR spectroscopy is an excellent method for biological analyses. It enables the nonperturbative, label-free extraction of biochemical information and images toward diagnosis and the assessment of cell functionality. Although not strictly microscopy in the conventional sense, it allows the construction of images of tissue or cell architecture by the passing of spectral data through a variety of computational algorithms. Because such images are constructed from fingerprint spectra, the notion is that they can be an objective reflection of the underlying health status of the analyzed sample. One of the major difficulties in the field has been determining a consensus on spectral pre-processing and data analysis. This manuscript brings together as coauthors some of the leaders in this field to allow the standardization of methods and procedures for adapting a multistage approach to a methodology that can be applied to a variety of cell biological questions or used within a clinical setting for disease screening or diagnosis. We describe a protocol for collecting IR spectra and images from biological samples (e.g., fixed cytology and tissue sections, live cells or biofluids) that assesses the instrumental options available, appropriate sample preparation, different sampling modes as well as important advances in spectral data acquisition. After acquisition, data processing consists of a sequence of steps including quality control, spectral pre-processing, feature extraction and classification of the supervised or unsupervised type. A typical experiment can be completed and analyzed within hours. Example results are presented on the use of IR spectra combined with multivariate data processing. PMID:24992094

Drift and transmission FT-IR spectroscopy of forest soils: an approach to determine decomposition processes of forest litter

International Nuclear Information System (INIS)

Haberhauer, G.; Gerzabek, M.H.

1999-06-01

A method is described to characterize organic soil layers using Fourier transformed infrared spectroscopy. The applicability of FT-IR, either dispersive or transmission, to investigate decomposition processes of spruce litter in soil originating from three different forest sites in two climatic regions was studied. Spectral information of transmission and diffuse reflection FT-IR spectra was analyzed and compared. For data evaluation Kubelka Munk (KM) transformation was applied to the DRIFT spectra. Sample preparation for DRIFT is simpler and less time consuming in comparison to transmission FT-IR, which uses KBr pellets. A variety of bands characteristics of molecular structures and functional groups has been identified for these complex samples. Analysis of both transmission FT-IR and DRIFT, showed that the intensity of distinct bands is a measure of the decomposition of forest litter. Interferences due to water adsorption spectra were reduced by DRIFT measurement in comparison to transmission FT-IR spectroscopy. However, data analysis revealed that intensity changes of several bands of DRIFT and transmission FT-IR were significantly correlated with soil horizons. The application of regression models enables identification and differentiation of organic forest soil horizons and allows to determine the decomposition status of soil organic matter in distinct layers. On the basis of the data presented in this study, it may be concluded that FT-IR spectroscopy is a powerful tool for the investigation of decomposition dynamics in forest soils. (author)

Experimental and theoretical studies of the VUV emission and absorption spectra of H2, HD and D2 molecules

International Nuclear Information System (INIS)

Roudjane, M.

2007-12-01

The aim of this thesis is to carry out an experimental study of the absorption and emission spectra of the D 2 and HD isotopes, with high resolution, in the VUV domain and to supplement it by a theoretical study of the excited electronic states involved in the observed transitions. The emission spectra of HD and D 2 are produced by Penning discharge source operating under low pressure and are recorded in the spectral range 78 - 170 nm. The recorded spectra contains more than 20.000 lines. The analysis of the spectrum consists in identifying and assigning the lines to the electronic transitions between energy levels of the molecule. The present analysis is based on our theoretical calculations of the ro-vibrational energy levels of the excited electronic states and the transition probabilities from these states towards the energy levels of the fundamental state. The theoretical results are obtained by resolving the coupled equations between the excited electronic states B 1 Σ u 1 , B' 1 Σ u 1 , C 1 Π u 1 and D 1 Π u 1 , taking into account the nonadiabatic couplings between these states, and they are obtained in the adiabatic approximation for the excited electronic states B''B-bar 1 Σ u + , D' 1 Π u 1 and D'' 1 Π u 1 . The equations are resolved using a modern method based on the discretization variables representation method. In addition, we have carried out a study of the absorption spectra of the HD and D 2 molecules

The discrimination of 72 nitrate, chlorate and perchlorate salts using IR and Raman spectroscopy

Science.gov (United States)

Zapata, Félix; García-Ruiz, Carmen

2018-01-01

Inorganic oxidizing energetic salts including nitrates, chlorates and perchlorates are widely used in the manufacture of not only licit pyrotechnic compositions, but also illicit homemade explosive mixtures. Their identification in forensic laboratories is usually accomplished by either capillary electrophoresis or ion chromatography, with the disadvantage of dissociating the salt into its ions. On the contrary, vibrational spectroscopy, including IR and Raman, enables the non-invasive identification of the salt, i.e. avoiding its dissociation. This study focuses on the discrimination of all nitrate, chlorate and perchlorate salts that are commercially available, using both Raman and IR spectroscopy, with the aim of testing whether every salt can be unequivocally identified. Besides the visual spectra comparison by assigning every band with the corresponding molecular vibrational mode, a statistical analysis based on Pearson correlation was performed to ensure an objective identification, either using Raman, IR or both. Positively, 25 salts (out of 72) were unequivocally identified using Raman, 30 salts when using IR and 44 when combining both techniques. Negatively, some salts were undistinguishable even using both techniques demonstrating there are some salts that provide very similar Raman and IR spectra.

Prediction of the oversulphated chondroitin sulphate contamination of unfractionated heparin by ATR-IR spectrophotometry.

Science.gov (United States)

Norwig, J; Beyer, T; Brinz, D; Holzgrabe, U; Diller, M; Manns, D

2009-03-01

The detection of a contamination of heparin with oversulphated chondroitin sulphate (OSCS) was first analysed in an unfractionated heparin batch supplied to the US API-market in April 2006. OSCS is a semi-synthetic derivative of the natural occuring glycosaminoglycan chondroitin sulphate. Moreover some spectroscopic characteristics of the substance overlap with those of heparin, so that the infrared (IR) spectra are visually difficult to distinguish whereas (1)H-NMR (Nuclear Magnetic Resonance) spectroscopy or capillary electrophoresis (CE) provides identification by a simple visual inspection of either the spectrum or the electropherogram respectively. However, applying special tools of Multivariate Data Analysis (MVA) to the IR spectra an identification of the contaminated samples is possible. In detail a rapid Attenuation Total Reflectance-Infrared (ATR-IR) measurement was selected, which does not require any sample preparation. The result (contaminated or not contaminated) is predicted within a few minutes. A method transfer to mobile ATR-IR spectrometers seems to be possible. The analysis is based on the fact that the fingerprint of the OSCS IR spectrum (1st derivative) complies with a theoretically calculated principal component in the MVA.

Near-IR spectroscopic monitoring of CLASS I protostars: Variability of accretion and wind indicators

Energy Technology Data Exchange (ETDEWEB)

Connelley, Michael S. [Institute for Astronomy, University of Hawaii, 640 N. Aohoku Place, Hilo, HI 96720 (United States); Greene, Thomas P. [NASA Ames Research Center, M.S. 245-6, Moffett Field, CA 94035 (United States)

2014-06-01

We present the results of a program that monitored the near-IR spectroscopic variability of a sample of 19 embedded protostars. Spectra were taken on time intervals from 2 days to 3 yr, over a wavelength range from 0.85 μm to 2.45 μm, for 4-9 epochs of observations per target. We found that the spectra of all targets are variable and that every emission feature observed is also variable (although not for all targets). With one exception, there were no drastic changes in the continua of the spectra, nor did any line completely disappear, nor did any line appear that was not previously apparent. This analysis focuses on understanding the connection between accretion (traced by H Br γ and CO) and the wind (traced by He I, [Fe II], and sometimes H{sub 2}). For both accretion and wind tracers, the median variability was constant versus the time interval between observations; however, the maximum variability that we observed increased with the time interval between observations. Extinction is observed to vary within the minimum sampling time of 2 days, suggesting extinguishing material within a few stellar radii at high disk latitudes. The variability of [Fe II] and H{sub 2} were correlated for most (but not all) of the 7 young stellar objects showing both features, and the amplitude of the variability depends on the veiling. Although the occurrence of CO and Br γ emission are connected, their variability is uncorrelated, suggesting that these emissions originate in separate regions near the protostar (e.g., disk and wind). The variability of Br γ and wind tracers were found to be positively correlated, negatively correlated, or uncorrelated, depending on the target. The variability of Br γ, [Fe II], and H{sub 2} always lies on a plane, although the orientation of the plane in three dimensions depends on the target. While we do not understand all interactions behind the variability that we observed, we have shown that spectroscopic variability is a powerful tool

Conformation of the azo bond and its influence on the molecular and crystal structures, IR and Raman spectra, and electron properties of 6-methyl-3,5-dinitro-2-[(E)-phenyldiazenyl]pyridine - Quantum chemical DFT calculations

Science.gov (United States)

Michalski, J.; Bryndal, I.; Lorenc, J.; Hermanowicz, K.; Janczak, J.; Hanuza, J.

2018-02-01

The crystal and molecular structures of 6-methyl-3,5-dinitro-2-[(E)-phenyldiazenyl]pyridine have been determined by X-ray diffraction and quantum chemical DFT calculations. The crystal is monoclinic, space group Cc (No. 9) with Z = 4 with the unit cell parameters: a = 12.083(7), b = 12.881(6), c = 8.134(3) Å and β = 97.09(5)°. The azo-bridge appears in the trans conformation in which C2-N2-N2‧-C1‧ torsion angle takes a value - 178.6(3)°, whereas the dihedral angle between the planes of the phenyl and pyridine rings is 3.5(2)°. The IR and Raman spectra measured in the temperature range 80-350 K and quantum chemical calculations with the use of B3LYP/6-311G(2d,2p) approach confirmed the trans configuration of the azo-bridge as the most stable energetically and allowed determination of the energy other virtual structures. The observed effects were used in the discussion of vibrational dynamics of the studied compound. The energy gap between cis and trans conformers equals to 1.054 eV (0.03873 Hartree). The electron absorption and emission spectra have been measured and analyzed on the basis of DFT calculations. The life time of the excited state is 12 μs and the Stokes shift is close to 5470 cm- 1.

IGRINS NEAR-IR HIGH-RESOLUTION SPECTROSCOPY OF MULTIPLE JETS AROUND LkHα 234

Energy Technology Data Exchange (ETDEWEB)

Oh, Heeyoung; Yuk, In-Soo; Park, Byeong-Gon; Park, Chan; Chun, Moo-Young; Kim, Kang-Min; Oh, Jae Sok; Jeong, Ueejeong; Yu, Young Sam; Lee, Jae-Joon; Kim, Hwihyun; Hwang, Narae; Lee, Sungho [Korea Astronomy and Space Science Institute, 776 Daedeok-daero, Yuseong-gu, Daejeon 305-348 (Korea, Republic of); Pyo, Tae-Soo [Subaru Telescope, National Astronomical Observatory of Japan, 650 North A’ohoku Place, Hilo, HI 96720 (United States); Pak, Soojong; Lee, Hye-In; Le, Huynh Anh Nguyen [School of Space Research and Institute of Natural Sciences, Kyung Hee University, 1732 Deogyeong-daero, Giheung-gu, Yongin-si, Gyeonggi-do 17104 (Korea, Republic of); Kaplan, Kyle; Pavel, Michael; Mace, Gregory, E-mail: hyoh@kasi.re.kr [Department of Astronomy, University of Texas at Austin, Austin, TX (United States); and others

2016-02-01

We present the results of high-resolution near-IR spectroscopy toward the multiple outflows around the Herbig Be star LkHα 234 using the Immersion Grating Infrared Spectrograph. Previous studies indicate that the region around LkHα 234 is complex, with several embedded young stellar objects and the outflows associated with them. In simultaneous H- and K-band spectra from HH 167, we detected 5 [Fe ii] and 14 H{sub 2} emission lines. We revealed a new [Fe ii] jet driven by radio continuum source VLA 3B. Position–velocity diagrams of the H{sub 2} 1−0 S(1) λ2.122 μm line show multiple velocity peaks. The kinematics may be explained by a geometrical bow shock model. We detected a component of H{sub 2} emission at the systemic velocity (V{sub LSR} = −10.2 km s{sup −1}) along the whole slit in all slit positions, which may arise from the ambient photodissociation region. Low-velocity gas dominates the molecular hydrogen emission from knots A and B in HH 167, which is close to the systemic velocity; [Fe ii] emission lines are detected farther from the systemic velocity, at V{sub LSR} = −100–−130 km s{sup −1}. We infer that the H{sub 2} emission arises from shocked gas entrained by a high-velocity outflow. Population diagrams of H{sub 2} lines imply that the gas is thermalized at a temperature of 2500–3000 K and the emission results from shock excitation.

Franck-Condon Simulations including Anharmonicity of the Ã(1)A''-X̃(1)A' Absorption and Single Vibronic Level Emission Spectra of HSiCl and DSiCl.

Science.gov (United States)

Mok, Daniel W K; Lee, Edmond P F; Chau, Foo-Tim; Dyke, John M

2009-03-10

RCCSD(T) and/or CASSCF/MRCI calculations have been carried out on the X̃(1)A' and Ã(1)A'' states of HSiCl employing basis sets of up to the aug-cc-pV5Z quality. Contributions from core correlation and extrapolation to the complete basis set limit were included in determining the computed equilibrium geometrical parameters and relative electronic energy of these two states of HSiCl. Franck-Condon factors which include allowance for anharmonicity and Duschinsky rotation between these two states of HSiCl and DSiCl were calculated employing RCCSD(T) and CASSCF/MRCI potential energy functions, and were used to simulate the Ã(1)A'' ← X̃(1)A' absorption and Ã(1)A'' → X̃(1)A' single vibronic level (SVL) emission spectra of HSiCl and DSiCl. Simulated absorption and experimental LIF spectra, and simulated and observed Ã(1)A''(0,0,0) → X̃(1)A' SVL emission spectra, of HSiCl and DSiCl are in very good agreement. However, agreement between simulated and observed Ã(1)A''(0,1,0) → X̃(1)A' and Ã(1)A''(0,2,1) → X̃(1)A' SVL emission spectra of DSiCl is not as good. Preliminary calculations on low-lying excited states of HSiCl suggest that vibronic interaction between low-lying vibrational levels of the Ã(1)A'' state and highly excited vibrational levels of the ã(3)A'' is possible. Such vibronic interaction may change the character of the low-lying vibrational levels of the Ã(1)A'' state, which would lead to perturbation in the SVL emission spectra from these vibrational levels.

Binding water to a PEG-linked flexible bichromophore: IR spectra of diphenoxyethane-(H{sub 2}O){sub n} clusters, n = 2-4

Energy Technology Data Exchange (ETDEWEB)

Walsh, Patrick S.; Buchanan, Evan G.; Gord, Joseph R.; Zwier, Timothy S., E-mail: zwier@purdue.edu [Department of Chemistry, Purdue University, 560 Oval Drive, West Lafayette, Indiana 47907-2084 (United States)

2015-04-21

The single-conformation infrared (IR) and ultraviolet (UV) spectroscopies of neutral 1,2-diphenoxyethane-(H{sub 2}O){sub n} clusters with n = 2-4 (labeled henceforth as 1:n) have been studied in a molecular beam using a combination of resonant two-photon ionization, IR-UV holeburning, and resonant ion-dip infrared (RIDIR) spectroscopies. Ground state RIDIR spectra in the OH and CH stretch regions were used to provide firm assignments for the structures of the clusters by comparing the experimental spectra with the predictions of calculations carried out at the density functional M05-2X/6-31+G(d) level of theory. At all sizes in this range, the water molecules form water clusters in which all water molecules engage in a single H-bonded network. Selective binding to the tgt monomer conformer of 1,2-diphenoxyethane (C{sub 6}H{sub 5}-O-CH{sub 2}-CH{sub 2}-O-C{sub 6}H{sub 5}, DPOE) occurs, since this conformer provides a binding pocket in which the two ether oxygens and two phenyl ring π clouds can be involved in stabilizing the water cluster. The 1:2 cluster incorporates a water dimer “chain” bound to DPOE much as it is in the 1:1 complex [E. G. Buchanan et al., J. Phys. Chem. Lett. 4, 1644 (2013)], with primary attachment via a double-donor water that bridges the ether oxygen of one phenoxy group and the π cloud of the other. Two conformers of the 1:3 cluster are observed and characterized, one that extends the water chain to a third molecule (1:3 chain) and the other incorporating a water trimer cycle (1:3 cycle). A cyclic water structure is also observed for the 1:4 cluster. These structural characterizations provide a necessary foundation for studies of the perturbations imposed on the two close-lying S{sub 1}/S{sub 2} excited states of DPOE considered in the adjoining paper [P. S. Walsh et al., J. Chem. Phys. 142, 154304 (2015)].

Modeling the complexity of acoustic emission during intermittent plastic deformation: Power laws and multifractal spectra.

Science.gov (United States)

Kumar, Jagadish; Ananthakrishna, G

2018-01-01

Scale-invariant power-law distributions for acoustic emission signals are ubiquitous in several plastically deforming materials. However, power-law distributions for acoustic emission energies are reported in distinctly different plastically deforming situations such as hcp and fcc single and polycrystalline samples exhibiting smooth stress-strain curves and in dilute metallic alloys exhibiting discontinuous flow. This is surprising since the underlying dislocation mechanisms in these two types of deformations are very different. So far, there have been no models that predict the power-law statistics for discontinuous flow. Furthermore, the statistics of the acoustic emission signals in jerky flow is even more complex, requiring multifractal measures for a proper characterization. There has been no model that explains the complex statistics either. Here we address the problem of statistical characterization of the acoustic emission signals associated with the three types of the Portevin-Le Chatelier bands. Following our recently proposed general framework for calculating acoustic emission, we set up a wave equation for the elastic degrees of freedom with a plastic strain rate as a source term. The energy dissipated during acoustic emission is represented by the Rayleigh-dissipation function. Using the plastic strain rate obtained from the Ananthakrishna model for the Portevin-Le Chatelier effect, we compute the acoustic emission signals associated with the three Portevin-Le Chatelier bands and the Lüders-like band. The so-calculated acoustic emission signals are used for further statistical characterization. Our results show that the model predicts power-law statistics for all the acoustic emission signals associated with the three types of Portevin-Le Chatelier bands with the exponent values increasing with increasing strain rate. The calculated multifractal spectra corresponding to the acoustic emission signals associated with the three band types have a maximum

Correcting for variable laser-target distances of laser-induced breakdown spectroscopy measurements with ChemCam using emission lines of Martian dust spectra

Energy Technology Data Exchange (ETDEWEB)

Melikechi, N.; Mezzacappa, A. [Optical Science Center for Applied Research, Delaware State University, Dover, DE (United States); Cousin, A.; Lanza, N.L. [Los Alamos National Laboratory, Los Alamos, NM (United States); Lasue, J. [Institut de Recherche en Astophysique et Planetologie (IRAP), Universite' Paul Sabatier, Toulouse (France); Clegg, S.M. [Los Alamos National Laboratory, Los Alamos, NM (United States); Berger, G. [Institut de Recherche en Astophysique et Planetologie (IRAP), Universite' Paul Sabatier, Toulouse (France); Wiens, R.C. [Los Alamos National Laboratory, Los Alamos, NM (United States); Maurice, S. [Institut de Recherche en Astophysique et Planetologie (IRAP), Universite' Paul Sabatier, Toulouse (France); Tokar, R.L.; Bender, S. [Planetary Science Institute, Flagstaff, AZ (United States); Forni, O. [Institut de Recherche en Astophysique et Planetologie (IRAP), Universite' Paul Sabatier, Toulouse (France); Breves, E.A.; Dyar, M.D. [Dept. of Astronomy, Mount Holyoke College, South Hadley, MA (United States); Frydenvang, J. [The Niels Bohr Institute, University of Copenhagen, Copenhagen (Denmark); Delapp, D. [Los Alamos National Laboratory, Los Alamos, NM (United States); Gasnault, O. [Institut de Recherche en Astophysique et Planetologie (IRAP), Universite' Paul Sabatier, Toulouse (France); Newsom, H.; Ollila, A.M. [Earth and Planetary Sciences, University of New Mexico, Alburquerque, NM (United States); Lewin, E. [Institut des Sciences de la Terre, Universite Grenoble l-CNRS, Grenoble (France); and others

2014-06-01

As part of the Mars Science Laboratory, the ChemCam instrument acquires remote laser induced breakdown spectra at distances that vary between 1.56 m and 7 m. This variation in distance affects the intensities of the measured LIBS emission lines in non-trivial ways. To determine the behavior of a LIBS emission line with distance, it is necessary to separate the effects of many parameters such as laser energy, laser spot size, target homogeneity, and optical collection efficiency. These parameters may be controlled in a laboratory on Earth but for field applications or in space this is a challenge. In this paper, we show that carefully selected ChemCam LIBS emission lines acquired from the Martian dust can be used to build an internal proxy spectroscopic standard. This in turn, allows for a direct measurement of the effects of the distance of various LIBS emission lines and hence can be used to correct ChemCam LIBS spectra for distance variations. When tested on pre-launch LIBS calibration data acquired under Martian-like conditions and with controlled and well-calibrated targets, this approach yields much improved agreement between targets observed at various distances. This work lays the foundation for future implementation of automated routines to correct ChemCam spectra for differences caused by variable distance. - Highlights: • Selected Martian dust emission lines are used to correct for variable laser-target distances. • The correction model yields improved agreement between targets observed at various distances. • The impact of the model reduces the bias between predicted and actual compositions by as much as 70%. • When implemented, the model will yield spectral corrections for various ChemCam measurements. • This work is a foundation to perform novel stand-off LIBS measurements on Earth and other planets.

Chemical profiling and adulteration screening of Aquilariae Lignum Resinatum by Fourier transform infrared (FT-IR) spectroscopy and two-dimensional correlation infrared (2D-IR) spectroscopy.

Science.gov (United States)

Qu, Lei; Chen, Jian-Bo; Zhang, Gui-Jun; Sun, Su-Qin; Zheng, Jing

2017-03-05

As a kind of expensive perfume and valuable herb, Aquilariae Lignum Resinatum (ALR) is often adulterated for economic motivations. In this research, Fourier transform infrared (FT-IR) spectroscopy is employed to establish a simple and quick method for the adulteration screening of ALR. First, the principal chemical constituents of ALR are characterized by FT-IR spectroscopy at room temperature and two-dimensional correlation infrared (2D-IR) spectroscopy with thermal perturbation. Besides the common cellulose and lignin compounds, a certain amount of resin is the characteristic constituent of ALR. Synchronous and asynchronous 2D-IR spectra indicate that the resin (an unstable secondary metabolite) is more sensitive than cellulose and lignin (stable structural constituents) to the thermal perturbation. Using a certified ALR sample as the reference, the infrared spectral correlation threshold is determined by 30 authentic samples and 6 adulterated samples. The spectral correlation coefficient of an authentic ALR sample to the standard reference should be not less than 0.9886 (p=0.01). Three commercial adulterated ALR samples are identified by the correlation threshold. Further interpretation of the infrared spectra of the adulterated samples indicates the common adulterating methods - counterfeiting with other kind of wood, adding ingredient such as sand to increase the weight, and adding the cheap resin such as rosin to increase the content of resin compounds. Results of this research prove that FT-IR spectroscopy can be used as a simple and accurate quality control method of ALR. Copyright © 2016 Elsevier B.V. All rights reserved.

Effects of Space Weathering on Reflectance Spectra of Ureilites: A Proof-of-Concept Study

Science.gov (United States)

Goodrich, C. A.; Gillis-Davis, J.; Cloutis, E.; Applin, D.; Hibbits, C.; Klima, R.; Christoffersen, R.; Fries, M.; Decker, S.

2017-07-01

Space weathering and spectral studies of three ureilitic samples show that space weathering causes significant changes in UV-VIS-IR spectra and Raman spectra. Changes due to amorphization of carbon could disguise ureilitic asteroids as CC-like.

2DCOS and PCMW2D analysis of FT-IR/ATR spectra measured at variable temperatures on-line to a polyurethane polymerization

Science.gov (United States)

Schuchardt, Patrick; Unger, Miriam; Siesler, Heinz W.

2018-01-01

In the present communication the potential of 2DCOS analysis and the spin-off technique perturbation-correlation moving window 2D (PCMW2D) analysis is illustrated with reference to spectroscopic changes observed in a data set recorded by in-line fiber-coupled FT-IR spectroscopy in the attenuated total reflection (ATR) mode during a polyurethane solution polymerization at different temperatures. In view of the chemical functionalities involved, hydrogen bonding plays an important role in this polymerization reaction. Based on the 2DCOS and PCMW2D analysis, the sequence of hydrogen bonding changes accompanying the progress of polymerization and precipitation of solid polymer can be determined. Complementary to the kinetic data derived from the original variable-temperature spectra in a previous publication the results provide a more detailed picture of the investigated solution polymerization.

Infrared and near infrared emission spectra of TeH and TeD

Science.gov (United States)

Yu, Shanshan; Shayesteh, Alireza; Fu, Dejian; Bernath, Peter F.

2005-04-01

The vibration-rotation emission spectra for the X2Π ground state and the near infrared emission spectra of the X2Π 1/2- X2Π 3/2 system of the TeH and TeD free radicals have been measured at high resolution using a Fourier transform spectrometer. TeH and TeD were generated in a tube furnace with a DC discharge of a flowing mixture of argon, hydrogen (or deuterium), and tellurium vapor. In the infrared region, for the X2Π 3/2 spin component we observed the 1-0, 2-1, and 3-2 vibrational bands for most of the eight isotopologues of TeH and the 1-0 and 2-1 bands for three isotopologues of TeD. For the X2Π 1/2- X2Π 3/2 transition, we observed the 0-0 and 1-1 bands for TeH and the 0-0, 1-1, and 2-2 bands for TeD. Except for a few lines, the tellurium isotopic shift was not resolved for the X2Π 1/2- X2Π 3/2 transitions of TeH and TeD. Local perturbations with Δ v = 2 between the two spin components of the X2Π state of TeH were found: X2Π 1/2, v = 0 with X2Π 3/2, v = 2; X2Π 1/2, v = 1 with X2Π 3/2, v = 3. The new data were combined with the previous data from the literature and two kinds of fits (Hund's case (a) and Hund's case (c)) were carried out for each of the 10 observed isotopologues: 130TeD, 128TeD, 126TeD, 130TeH, 128TeH, 126TeH, 125TeH, 124TeH, 123TeH, and 122TeH.

Visible and Near-IR Reflectance Spectra for Smectite, Sulfate And Perchlorate under Dry Conditions for Interpretation of Martian Surface Mineralogy

Science.gov (United States)

Morris, R.V.; Ming, W.; Golden, D.C.; Arvidson, R.E.; Wiseman, S.M.; Lichtenberg, K.A.; Cull, S.; Graff, T.G.

2009-01-01

Visible and near-IR (VNIR) spectral data for the martian surface obtained from orbit by the MRO-CRISM and OMEGA instruments are interpreted as having spectral signatures of H2O/OH-bearing phases, including smectites and other phyllosilicates, sulfates, and high-SiO2 phases [e.g., 1-4]. Interpretations of martian spectral signatures are based on and constrained by spectra that are obtained in the laboratory on samples with known mineralogical compositions and other physicochemical characteristics under, as appropriate, Mars-like environmental conditions (e.g., temperature, pressure, and humidity). With respect to environmental conditions, differences in the absolute concentration of atmospheric H2O can effect the hydration state and therefore the spectra signatures of smectite phyllosilicates (solvation H2O) and certain sulfates (hydration H2O) [e.g., 5-7]. We report VNIR spectral data acquired under humid (laboratory air) and dry (dry N2 gas) environments for two natural smectites (nontronite API-33A and saponite SapCa-1) to characterize the effect of solvation H2O on spectral properties. We also report spectral data for the thermal dehydration products of (1) melanterite (FeSO4.7H2O) in both air and dry N2 gas and (2) Mg-perchlorate (Mg(ClO4)2.6H2O) in dry N2 environments. Spectral measurements for samples dehydrated in dry N2 were made without exposing them to humid laboratory air.

Predicting ambient aerosol Thermal Optical Reflectance (TOR) measurements from infrared spectra: elemental carbon

Science.gov (United States)

Dillner, A. M.; Takahama, S.

2015-06-01

Elemental carbon (EC) is an important constituent of atmospheric particulate matter because it absorbs solar radiation influencing climate and visibility and it adversely affects human health. The EC measured by thermal methods such as Thermal-Optical Reflectance (TOR) is operationally defined as the carbon that volatilizes from quartz filter samples at elevated temperatures in the presence of oxygen. Here, methods are presented to accurately predict TOR EC using Fourier Transform Infrared (FT-IR) absorbance spectra from atmospheric particulate matter collected on polytetrafluoroethylene (PTFE or Teflon) filters. This method is similar to the procedure tested and developed for OC in prior work (Dillner and Takahama, 2015). Transmittance FT-IR analysis is rapid, inexpensive, and non-destructive to the PTFE filter samples which are routinely collected for mass and elemental analysis in monitoring networks. FT-IR absorbance spectra are obtained from 794 filter samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites collected during 2011. Partial least squares regression is used to calibrate sample FT-IR absorbance spectra to collocated TOR EC measurements. The FTIR spectra are divided into calibration and test sets. Two calibrations are developed, one which is developed from uniform distribution of samples across the EC mass range (Uniform EC) and one developed from a~uniform distribution of low EC mass samples (EC < 2.4 μg, Low Uniform EC). A hybrid approach which applies the low EC calibration to low EC samples and the Uniform EC calibration to all other samples is used to produces predictions for low EC samples that have mean error on par with parallel TOR EC samples in the same mass range and an estimate of the minimum detection limit (MDL) that is on par with TOR EC MDL. For all samples, this hybrid approach leads to precise and accurate TOR EC predictions by FT-IR as indicated by high coefficient of variation (R2; 0.96), no

Simulation of Thermal Processes in Metamaterial MM-to-IR Converter for MM-wave Imager

International Nuclear Information System (INIS)

Zagubisalo, Peter S; Paulish, Andrey G; Kuznetsov, Sergey A

2014-01-01

The main characteristics of MM-wave image detector were simulated by means of accurate numerical modelling of thermophysical processes in a metamaterial MM-to-IR converter. The converter represents a multilayer structure consisting of an ultra thin resonant metamaterial absorber and a perfect emissive layer. The absorber consists of a dielectric self-supporting film that is metallized from both sides. A micro-pattern is fabricated from one side. Resonant absorption of the MM waves induces the converter heating that yields enhancement of IR emission from the emissive layer. IR emission is detected by IR camera. In this contribution an accurate numerical model for simulation of the thermal processes in the converter structure was created by using COMSOL Multiphysics software. The simulation results are in a good agreement with experimental results that validates the model. The simulation shows that the real time operation is provided for the converter thickness less than 3 micrometers and time response can be improved by decreasing of the converter thickness. The energy conversion efficiency of MM waves into IR radiation is over 80%. The converter temperature increase is a linear function of a MM-wave radiation power within three orders of the dynamic range. The blooming effect and ways of its reducing are also discussed. The model allows us to choose the ways of converter structure optimization and improvement of image detector parameters

Divertor IR thermography on Alcator C-Moda)

Science.gov (United States)

Terry, J. L.; LaBombard, B.; Brunner, D.; Payne, J.; Wurden, G. A.

2010-10-01

Alcator C-Mod is a particularly challenging environment for thermography. It presents issues that will similarly face ITER, including low-emissivity metal targets, low-Z surface films, and closed divertor geometry. In order to make measurements of the incident divertor heat flux using IR thermography, the C-Mod divertor has been modified and instrumented. A 6° toroidal sector has been given a 2° toroidal ramp in order to eliminate magnetic field-line shadowing by imperfectly aligned divertor tiles. This sector is viewed from above by a toroidally displaced IR camera and is instrumented with thermocouples and calorimeters. The camera provides time histories of surface temperatures that are used to compute incident heat-flux profiles. The camera sensitivity is calibrated in situ using the embedded thermocouples, thus correcting for changes and nonuniformities in surface emissivity due to surface coatings.

Acquisition of Infrared Variable Angle Spectroscopic Ellipsometer (IR-VASE)

Science.gov (United States)

2016-04-22

biomaterials , and nanocomposites. Based on this base user group it is estimated that...Engineering; and Barbara Calcagno, Department of General Engineering) 5. The Role of Mechanical Stimulus on Collagen Expression During Bone Repair (Paul...Polymeric Biomaterials Laboratory Principal Investigator: Jorge Almodóvar, PhD - The IR spectra

Measuring Star-Formation Rates of AGNs and QSOs using a new calibration from Polycyclic Aromatic Hydrocarbon Emission

Science.gov (United States)

Papovich, Casey

Understanding the coevolution of star-formation and supermassive black hole accretion is one of the key questions in galaxy formation theory. This relation is important for understanding why at present the mass in galaxy bulges (on scales of kpc) correlates so tightly with the mass of galaxy central supermassive blackholes (on scales of AU). Feedback from supermassive black hole accretion may also be responsible for heating or expelling cold gas from galaxies, shutting off the fuel for star-formation and additional black hole growth. Did bulges proceed the formation of black holes, or vice versa, or are they contemporaneous? Therefore, understanding the exact rates of star-formation and supermassive black hole growth, and how they evolve with time and galaxy mass has deep implications for how galaxies form. It has previously been nearly impossible to study simultaneously both star-formation and accretion onto supermassive black holes in galaxies because the emission from black hole accretion contaminates nearly all diagnostics of star-formation. The "standard" diagnostics for the star-formation rate (the emission from hydrogen, UV emission, midIR emission, far-IR emission, etc) are not suitable for measuring star-formation rates in galaxies with actively accreting supermassive blackholes. In this proposal, the researchers request NASA/ADP funding for an archival study using spectroscopy with the Spitzer Space Telescope to measure simultaneously the star-formation rate (SFR) and bolometric emission from accreting supermassive blackholes to understand the complex relation between both processes. The key to this study is that they will develop a new calibrator for SFRs in galaxies with active supermassive black holes based on the molecular emission from polycyclic aromatic hydrocarbons (PAHs), which emit strongly in the mid-IR (3 - 20 micron) and are very strong in spectra from the Spitzer Space Telescope. The PAH molecules exist near photo-dissociation regions, and

The molecular, electronic structures and vibrational spectra of metal-free, N,N'-dideuterio and magnesium tetra-2,3-pyridino-porphyrazines: Density functional calculations.

Science.gov (United States)

Liu, Zhongqiang; Zhang, Xianxi; Zhang, Yuexing; Li, Renjie; Jiang, Jianzhuang

2006-10-01

A theoretical investigation of the fully optimized geometries and electronic structures of the metal-free (TPdPzH(2)), N,N'-dideuterio (TPdPzD(2)), and magnesium (TPdPzMg) tetra-2,3-pyridino-porphyrazine has been conducted based on density functional theory. The optimized geometries at density functional theory level for these compounds are reported here for the first time. A comparison between the different molecules for the geometry, molecular orbital, and atomic charge is made. The substituent effect of the N atoms on the molecular structures of these compounds is discussed. The IR and Raman spectra for these three compounds have also been calculated at density functional B3LYP level using the 6-31G(d) basis set. Detailed assignments of the NH, NM, and pyridine ring vibrational bands in the IR and Raman spectra have been made based on assistance of animated pictures. The simulated IR spectra of TPdPzH(2) are compared with the experimental absorption spectra, and very good consistency has been found. The isotope effect on the IR and Raman spectra is also discussed.

THE NUCLEAR INFRARED EMISSION OF LOW-LUMINOSITY ACTIVE GALACTIC NUCLEI

Energy Technology Data Exchange (ETDEWEB)

Mason, R. E. [Gemini Observatory, Northern Operations Center, 670 N. A' ohoku Place, Hilo, HI 96720 (United States); Lopez-Rodriguez, E.; Packham, C. [Department of Astronomy, University of Florida, 211 Bryant Space Science Center, P.O. Box 112055, Gainesville, FL 32611 (United States); Alonso-Herrero, A. [Instituto de Fisica de Cantabria, CSIC-UC, Avenida de los Castros s/n, 39005 Santander (Spain); Levenson, N. A.; Radomski, J. [Gemini Observatory, Southern Operations Center, c/o AURA, Casilla 603, La Serena (Chile); Ramos Almeida, C. [Instituto de Astrofisica de Canarias, C/Via Lactea, s/n, E-38205, La Laguna, Tenerife (Spain); Colina, L. [Departamento de Astrofisica, Centro de Astrobiologia (CSIC/INTA), Instituto Nacional de Tecnica Aeroespacial, Crta de Torrejon a Ajalvir, km 4, 28850 Torrejon de Ardoz, Madrid (Spain); Elitzur, M. [Department of Physics and Astronomy, University of Kentucky, Lexington, KY 40506 (United States); Aretxaga, I. [Instituto Nacional de Astrofisica, Optica y Electronica (INAOE), Aptdo. Postal 51 y 216, 72000 Puebla (Mexico); Roche, P. F. [Astrophysics, Department of Physics, University of Oxford, DWB, Keble Road, Oxford OX1 3RH (United Kingdom); Oi, N. [Department of Astronomy, School of Science, Graduate University for Advanced Studies (SOKENDAI), Mitaka, Tokyo 181-8588 (Japan)

2012-07-15

We present high-resolution mid-infrared (MIR) imaging, nuclear spectral energy distributions (SEDs), and archival Spitzer spectra for 22 low-luminosity active galactic nuclei (LLAGNs; L{sub bol} {approx}< 10{sup 42} erg s{sup -1}). Infrared (IR) observations may advance our understanding of the accretion flows in LLAGNs, the fate of the obscuring torus at low accretion rates, and, perhaps, the star formation histories of these objects. However, while comprehensively studied in higher-luminosity Seyferts and quasars, the nuclear IR properties of LLAGNs have not yet been well determined. We separate the present LLAGN sample into three categories depending on their Eddington ratio and radio emission, finding different IR characteristics for each class. (1) At the low-luminosity, low-Eddington-ratio (log L{sub bol}/L{sub Edd} < -4.6) end of the sample, we identify 'host-dominated' galaxies with strong polycyclic aromatic hydrocarbon bands that may indicate active (circum-)nuclear star formation. (2) Some very radio-loud objects are also present at these low Eddington ratios. The IR emission in these nuclei is dominated by synchrotron radiation, and some are likely to be unobscured type 2 AGNs that genuinely lack a broad-line region. (3) At higher Eddington ratios, strong, compact nuclear sources are visible in the MIR images. The nuclear SEDs of these galaxies are diverse; some resemble typical Seyfert nuclei, while others lack a well-defined MIR 'dust bump'. Strong silicate emission is present in many of these objects. We speculate that this, together with high ratios of silicate strength to hydrogen column density, could suggest optically thin dust and low dust-to-gas ratios, in accordance with model predictions that LLAGNs do not host a Seyfert-like obscuring torus. We anticipate that detailed modeling of the new data and SEDs in terms of accretion disk, jet, radiatively inefficient accretion flow, and torus components will provide further

GTC/CanariCam Mid-IR Imaging of the Fullerene-rich Planetary Nebula IC 418: Searching for the Spatial Distribution of Fullerene-like Molecules

Science.gov (United States)

Díaz-Luis, J. J.; García-Hernández, D. A.; Manchado, A.; García-Lario, P.; Villaver, E.; García-Segura, G.

2018-03-01

We present seeing-limited narrow-band mid-IR GTC/CanariCam images of the spatially extended fullerene-containing planetary nebula (PN) IC 418. The narrow-band images cover the C60 fullerene band at 17.4 μm, the polycyclic aromatic hydrocarbon like (PAH-like) feature at 11.3 μm, the broad 9–13 μm feature, and their adjacent continua at 9.8 and 20.5 μm. We study the relative spatial distribution of these complex species, all detected in the Spitzer and Infrared Space Observatory spectra of IC 418, with the aim of getting observational constraints to the formation process of fullerenes in H-rich circumstellar environments. A similar ring-like extended structure is seen in all narrow-band filters, except in the dust continuum emission at 9.8 μm, which peaks closer to the central star. The continuum-subtracted images display a clear ring-like extended structure for the carrier of the broad 9–13 μm emission, while the spatial distribution of the (PAH-like) 11.3 μm emission is not so well defined. Interestingly, a residual C60 17.4 μm emission (at about 4σ from the sky background) is seen when subtracting the dust continuum emission at 20.5 μm. This residual C60 emission, if real, might have several interpretations, the most exciting being perhaps that other fullerene-based species like hydrogenated fullerenes with very low H-content may contribute to the observed 17.4 μm emission. We conclude that higher sensitivity mid-IR images and spatially resolved spectroscopic observations (especially in the Q-band) are necessary to get some clues about fullerene formation in PNe.

Tidal Distortion of the Envelope of an AGB Star IRS 3 near Sgr A{sup *}

Energy Technology Data Exchange (ETDEWEB)

Yusef-Zadeh, F.; Royster, M. J.; Roberts, D. A. [Department of Physics and Astronomy, Northwestern University, Evanston, IL 60208 (United States); Wardle, M. [Department of Physics and Astronomy and Research Center for Astronomy, Astrophysics and Astrophotonics, Macquarie University, Sydney NSW 2109 (Australia); Cotton, W.; Kunneriath, D. [National Radio Astronomy Observatory, Charlottesville, VA 22903 (United States); Schödel, R. [Instituto de Astfisica de Andalucia (CSIC), Glorieta de la Astronomia S/N, E-18008 Granada (Spain)

2017-03-01

We present radio and millimeter continuum observations of the Galactic center taken with the Very Large Array (VLA) and ALMA at 44 and 226 GHz, respectively. We detect radio and millimeter emission from IRS 3, lying ∼4.″5 NW of Sgr A*, with a spectrum that is consistent with the photospheric emission from an AGB star at the Galactic center. Millimeter images reveal that the envelope of IRS 3, the brightest and most extended 3.8 μ m Galactic center stellar source, consists of two semicircular dust shells facing the direction of Sgr A*. The outer circumstellar shell, at a distance of 1.6 × 10{sup 4} au, appears to break up into “fingers” of dust directed toward Sgr A*. These features coincide with molecular CS (5–4) emission and a near-IR extinction cloud distributed between IRS 3 and Sgr A*. The NE–SW asymmetric shapes of the IRS 3 shells seen at 3.8 μ m and radio are interpreted as structures that are tidally distorted by Sgr A*. Using the kinematics of CS emission and the proper motion of IRS 3, the tidally distorted outflowing material from the envelope after 5000 yr constrains the distance of IRS 3 to ∼0.7 pc in front of or ∼0.5 pc behind Sgr A*. This suggests that the mass loss by stars near Sgr A* can supply a reservoir of molecular material near Sgr A*. We also present dark features in radio continuum images coincident with the envelope of IRS 3. These dusty stars provide examples in which high-resolution radio continuum images can identify dust-enshrouded stellar sources embedded in an ionized medium.

FT-IR and FT-Raman spectra of 5-chlorocytosine: Solid state simulation and tautomerism. Effect of the chlorine substitution in the Watson-Crick base pair 5-chlorodeoxycytidine-deoxyguanosine

Science.gov (United States)

Alcolea Palafox, M.; Rastogi, V. K.; Singh, S. P.

2018-01-01

The laser Raman and IR spectra of 5-chlorocytosine have been recorded and accurately assigned in the solid state using Density functional calculations (DFT) together with the linear scaling equation procedure (LSE) and the solid state simulation of the crystal unit cell through a tetramer form. These results remarkably improve those reported previously by other authors. Several new scaling equations were proposed to be used in related molecules. The six main tautomers of the biomolecule 5-chlorocytosine were determined and optimized at the MP2 and CCSD levels, using different basis sets. The relative stabilities were compared with those obtained in cytosine and their 5-halo derivatives. Several relationships between energies, geometric parameters and NBO atomic charges were established. The effect of the chlorine substitution in the fifth position was evaluated through the stability of the Watson-Crick (WC) base pair of 5-chlorodeoxycytidine with deoxyguanosine, and through their vibrational spectra.

Organic Spectroscopy Laboratory: Utilizing IR and NMR in the Identification of an Unknown Substance

Science.gov (United States)

Glagovich, Neil M.; Shine, Timothy D.

2005-01-01

A laboratory experiment that emphasizes the interpretation of both infrared (IR) and nuclear magnetic resonance (NMR) spectra in the elucidation of the structure of an unknown compound was developed. The method helps students determine [to the first power]H- and [to the thirteenth power]C-NMR spectra from the structures of compounds and to…

Rotation and chromospheric emission among F, G, and K dwarfs of the Pleiades

Science.gov (United States)

Soderblom, David R.; Stauffer, John R.; Hudon, J. D.; Jones, Burton F.

1993-01-01

High-resolution echelle spectra of more than 100 F, G, and K dwarfs in the Pleiades are reported. Chromospheric activity in these stars is measured via comparisons of the profiles of H-alpha and the Ca II IR triplet to chromospherically inactive field stars. Consistent dereddened colors are determined from the available photometry and temperatures are derived. Most G and K dwarfs in the Pleiades rotate slowly, but about 20 percent of the stars are ultrafast rotators (UFRs). That fraction of UFRs is independent of color, and the highest rotation rates are found among the K dwarfs. The Pleiades exhibit a broad range in the strength of chromospheric emission at any one color. Most G and K dwarfs in the Pleiades show H-alpha and the IR triple in absorption, with filling in of the line cores.

Chemical environment effects on the Kβ emission spectra in P compounds

International Nuclear Information System (INIS)

Ceppi, S.; Tirao, G.; Stutz, G.; Riveros, J.A.

2008-01-01

Several clusters of PO 4 3- and P 2 O 7 4- were studied in different chemical environment by measuring the Kβ 1,3 , Kβ x and Kβ' lines from P-Kβ emission spectrum. The Kβ spectrum structures were analyzed from its relation with its chemical environment. In this paper, the cation influence and the cation substitution with H on satellite Kβ' line parameters were also studied. It was found that this line allows the light ligand atom to be identified and also the number of H bonds with the PO 4 3- cluster be characterized. Besides cation influence on the P-Kβ spectrum, it can be shown that this influence is smaller than the ligand atom and cation-H substitution. Theoretical spectra were obtained by using the DV-Xα method in order to compare it with the experimental data and to interpret the Kβ line structure in terms of molecular orbital theory

A Rapid Method of Crude Oil Analysis Using FT-IR Spectroscopy

African Journals Online (AJOL)

HP USER

Nigerian Journal of Basic and Applied Science (June,2016), 24(1): 47-55 ... ABSTRACT: This study determines the viability of the use of Fourier Transform ... IR spectra of Crude oil sample containing a mixture of both degraded (sample 151).

Interpretation of the far infrared emission of normal galaxies

International Nuclear Information System (INIS)

Sauvage, Marc

1991-01-01

The objectives of this research thesis are to highlight what IR emission of a galaxy tells us about physical phenomena occurring within it, to identify the origin of this radiation, to see whether a high IR luminosity means a high rate of stellar formation, to see if the shape of interstellar radiation field spectrum has a detectable effect in IR emission, and to see whether we can draw constraints on dust abundance by comparing IR emission with other traces of the interstellar medium. The author proposes a synthesis of available observations, discusses the different existing dust models and indicators derived from IRAS (Infrared Astronomical Satellite) observations such as dust temperatures, IR luminosity, or dust mass. He reports the study performed on Magellanic Clouds which represents an extension of the IR study to entire galaxies. In the third part, the author reports the study of the CfA catalogue, a complete sample of optically selected galaxies. The interpretation of IR flows is compared in different environments in order to highlight the effects of distribution on dust in galaxies, and thus to try to establish relationships between the total IR emission of galaxies and their other properties (visible luminosity, colours, neutral gas mass, and so on) [fr

Can blueshifted Agn spectra explain B L Lac objects

International Nuclear Information System (INIS)

Basu, D.

2009-01-01

B L Lac spectra are almost completely devoid of any emission line, and absorption features are often present based on which redshifts are estimated. Several models have been proposed to explain the spectra, including the unification scheme currently most popular among astronomers. However, there appear to be ambiguities, uncertainties and contradictory results in this model, and many questions remain unanswered. Also, it involves the process of artificially enhancing the continuum to be concentrated to a high level, by the relativistically beaming jet action, in order to submerge the emission lines, partly or completely, to make them appear weak or invisible. Additionally, the sample based on which B L Lac objects have been included in the unification scheme is rather small to be statistically viable. In this context, we present an alternative and much simpler interpretation of the observed spectra of B L Lac objects, both emission and absorption, as blueshifted lines in Agn. Original spectra of fifty six objects available in the current literature are re-analyzed. Nine of these show only a single weak emission line and no absorption feature, while thirty five exhibit no emission feature but several absorption lines, and another twelve show more than one emission line and, in some cases, several absorption lines. It is demonstrated that emission lines in most B L Lac objects are blueshifted out of the visible region, and, hence, not seen at all. Emission lines, when seen, and absorption lines, are blueshifted and are identified with search lines of longer wavelengths that are naturally weak. Blue shifts, in emission and absorption features, are determined for all objects. Various considerations lead to the conclusion that the blue shift interpretation of B L Lac spectra is superior to and more important than the redshift interpretation. A possible explanation of observed blue shifts is presented in the scenario of the ejection process, a well-recognized mechanism

Thermoluminescence spectra of amethyst

Energy Technology Data Exchange (ETDEWEB)

Zhang, Q. [Suzhou Railway Teachers College (China). Dept. of Physics; Yang, B. [Beijing Normal University (China). Dept. of Physics; Wood, R.A.; White, D.R.R.; Townsend, P.D.; Luff, B.J. [Sussex Univ., Brighton (United Kingdom). School of Mathematical and Physical Sciences

1994-04-01

Thermoluminescence and cathodoluminescence data from natural and synthetic amethyst and synthetic quartz samples are compared. The spectra include features from the quartz host lattice and from impurity-generated recombination sites. Emission features exist throughout the wavelength range studied, 250-800 nm. The near infrared emission at 740-750 nm appears to be characteristic of the amethyst and is proposed to be due to Fe ion impurity. (Author).

Characterization of additives typically employed in EPDM formulations by using FT-IR of gaseous pyrolyzates

Directory of Open Access Journals (Sweden)

Natália Beck Sanches

2014-06-01

Full Text Available In this study, Fourier transform infrared spectroscopy (FT-IR was employed to investigate the gaseous pyrolysis products of ethylene - propylene - diene rubber (EPDM. The objective was to evaluate the potential of FT-IR analysis of gaseous pyrolyzates (PY-G/FT-IR for characterization of EPDM additives. Two EPDM formulations, containing additives typically employed in EPDM rubbers, were analyzed. Initially, gaseous pyrolysis products from paraffin oil, stearic acid, 2,2,4-trimethyl-1,2-dihydroquinoline, tetramethylthiuram monosulfide (TMTM, tetramethylthiuram disulfide (TMTD, and 2-mercaptobenzothiazole (MBT were characterized separately, and their main absorptions were identified. Subsequently, the gaseous pyrolysis products of raw, unvulcanized, and vulcanized EPDM formulations were analyzed. The similarities observed in the FT-IR spectra of unvulcanized and vulcanized EPDM show that the vulcanization process does not interfere with the pyrolysis products. The identification of the functional groups of the studied additives was possible in both unvulcanized and vulcanized EPDM samples, without solvent extraction. Results also demonstrate that the PY-G/FT-IR technique can identify additives containing sulfur in concentrations as low as 1.4 phr (1.26% in both unvulcanized and vulcanized EPDM. However, the method showed some limitation due to overlapping and to similarities of TMTM and TMTD PY-G/FT-IR spectra, which could not be distinguished from each other. The PY-G/FT-IR technique is a faster and cheaper alternative to the sophisticated techniques usually applied to detection of additives in rubbers.

Spontaneous emission spectra and simulating multiple spontaneous generation coherence in a five-level atomic medium

International Nuclear Information System (INIS)

Li Jiahua; Liu Jibing; Qi Chunchao; Chen Aixi

2006-01-01

We investigate the features of the spontaneous emission spectra in a coherently driven cold five-level atomic system by means of a radio frequency (rf) or microwave field driving a hyperfine transition within the ground state. It is shown that a few interesting phenomena such as spectral-line narrowing, spectral-line enhancement, spectral-line suppression, and spontaneous emission quenching can be realized by modulating the frequency and intensity of the rf-driving field in our system. In the dressed-state picture of the coupling and rf-driving fields, we find that this coherently driven atomic system has three close-lying levels so that multiple spontaneously generated coherence (SGC) arises. Our considered atomic model can be found in real atoms, such as rubidium or sodium, so a corresponding experiment can be done to observe the expected phenomena related to SGC reported by Fountoulakis et al. [Phys. Rev. A 73, 033811 (2006)], since no rigorous conditions are required

IR, Raman and SERS studies of methyl salicylate

Science.gov (United States)

Varghese, Hema Tresa; Yohannan Panicker, C.; Philip, Daizy; Mannekutla, James R.; Inamdar, S. R.

2007-04-01

The IR and Raman spectra of methyl salicylate (MS) were recorded and analysed. Surface enhanced Raman scattering (SERS) spectrum was recorded in silver colloid. The vibrational wave numbers of the compound have been computed using the Hartree-Fock/6-31G * basis and compared with the experimental values. SERS studies suggest a flat orientation of the molecule at the metal surface.

The Infrared Spectra of Polycyclic Aromatic Hydrocarbons with Excess Peripheral H Atoms (H(sub n)-PAHs) and their Relation to the 3.4 and 6.9 Micrometer PAH Emission Features

Science.gov (United States)

Sandford, Scott A.; Bernstein, Max P.; Materese, Christopher K.

2013-01-01

A population of polycyclic aromatic hydrocarbons (PAHs) and related materials are thought to be responsible for the family of infrared emission features that are seen towards a wide variety of astrophysical environments. A potentially important subclass of these materials are polycyclic aromatic hydrocarbons whose edges contain excess H atoms (H(sub n)-PAHs). While it has been suggested that this type of compound may be present in the interstellar population, it has been difficult to properly assess this possibility because of a lack of suitable infrared laboratory spectra to assist with analysis of the astronomical data. We present the 4000-500 cm(exp -1) (2.5-20 micrometers) infrared spectra of 23 H(sub n)-PAHs and related molecules isolated in argon matrices, under conditions suitable for use in the interpretation of astronomical data. The spectra of molecules with mixed aromatic and aliphatic domains show unique characteristics that distinguish them from their fully aromatic PAH equivalents. We discuss the changes to the spectra of these types of molecules as they transition from fully aromatic to fully aliphatic forms. The implications for the interpretation of astronomical spectra are discussed with specific emphasis on the 3.4 and 6.9 micrometer features. Laboratory data is compared with emission spectra from IRAS 21282+5050, an object with normal PAH emission features, in addition to IRAS 22272+5435 and IRAS 0496+3429, two protoplanetary nebulae with abnormally large 3.4 micrometer features. We show that 'normal' PAH emission objects contain relatively few H(sub n)-PAHs in their emitter populations, but less evolved protoplanetary nebulae may contain significant abundances of these molecules.

Evaluation of secondary and prompt fission neutron spectra

Energy Technology Data Exchange (ETDEWEB)

Porodzinskij, Yu.V.; Sukhovitskij, E.Sh. [Radiation Physics and Chemistry Problems Inst., Minsk-Sosny (Belarus)

1997-03-01

A simple model allowing to split neutron emission spectra into reaction partials is suggested. Predicted spectra of (n,n`{gamma}), (n,n`f), etc appear to be much harder than usually evaluated. (author)

PERIODIC ACCRETION INSTABILITIES IN THE PROTOSTAR L1634 IRS 7

Energy Technology Data Exchange (ETDEWEB)

Hodapp, Klaus W. [Institute for Astronomy, University of Hawaii, 640 N. Aohoku Place, Hilo, HI 96720 (United States); Chini, Rolf, E-mail: hodapp@ifa.hawaii.edu, E-mail: rolf.chini@astro.ruhr-uni-bochum.de [Astronomisches Institut, Ruhr-Universität Bochum, Universitätsstraße 150, D-44801 Bochum (Germany)

2015-11-10

The small molecular cloud Lynds 1634 contains at least three outflow sources. We found one of these, IRS 7, to be variable with a period of 37.14 ± 0.04 days and an amplitude of approximately 2 mag in the K{sub s} band. The light curve consists of a quiescent phase with little or no variation, and a rapid outburst phase. During the outburst phase, the rapid variation in brightness generates light echoes that propagate into the surrounding molecular cloud, allowing a measurement of the distance to IRS 7 of 404 pc ± 35 pc. We observed only a marginally significant change in the H − K color during the outburst phase. The K-band spectrum of IRS 7 shows CO bandhead emission but its equivalent width does not change significantly with the phase of the light curve. The H{sub 2} 1–0 S(1) line emission does not follow the variability of the continuum flux. We also used the imaging data for a proper motion study of the outflows originating from the IRS 7 and the far-infrared source IRAS 05173-0555, and confirm that these are indeed distinct outflows.

Pressure-modulation dynamic attenuated-total-reflectance (ATR) FT-IR spectroscopy

Science.gov (United States)

Marcott, C.; Story, G. M.; Noda, I.; Bibby, A.; Manning, C. J.

1998-06-01

A single-reflectance attenuated-total-reflectance (ATR) accessory with a diamond internal-reflection element was modified by the addition of a piezoelectric transducer. Initial dynamic pressure-modulation experiments have been performed in the sample compartment of a step-scanning FT-IR spectrometer. A sinusoidal pressure modulation applied to samples of isotactic polypropylene and linear low density polyethylene resulted in dynamic responses which appear to be similar to those observed in previous dynamic 2D IR experiments. Preliminary pressure-modulation dynamic ATR results are also reported for a styrene-butadiene-styrene triblock copolymer. The new method has the advantages that a much wider variety of sample types and geometries can be studied and less sample preparation is required. Dynamic 2D IR experiments carried out by ATR no longer require thin films of large area and sufficient strength to withstand the dynamic strain applied by a rheometer. The ability to obtain dynamic IR spectroscopic information from a wider variety of sample types and thicknesses would greatly expand the amount of useful information that could be extracted from normally complicated, highly overlapped IR spectra.

Predicting ambient aerosol thermal-optical reflectance (TOR) measurements from infrared spectra: organic carbon

Science.gov (United States)

Dillner, A. M.; Takahama, S.

2015-03-01

Organic carbon (OC) can constitute 50% or more of the mass of atmospheric particulate matter. Typically, organic carbon is measured from a quartz fiber filter that has been exposed to a volume of ambient air and analyzed using thermal methods such as thermal-optical reflectance (TOR). Here, methods are presented that show the feasibility of using Fourier transform infrared (FT-IR) absorbance spectra from polytetrafluoroethylene (PTFE or Teflon) filters to accurately predict TOR OC. This work marks an initial step in proposing a method that can reduce the operating costs of large air quality monitoring networks with an inexpensive, non-destructive analysis technique using routinely collected PTFE filter samples which, in addition to OC concentrations, can concurrently provide information regarding the composition of organic aerosol. This feasibility study suggests that the minimum detection limit and errors (or uncertainty) of FT-IR predictions are on par with TOR OC such that evaluation of long-term trends and epidemiological studies would not be significantly impacted. To develop and test the method, FT-IR absorbance spectra are obtained from 794 samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites collected during 2011. Partial least-squares regression is used to calibrate sample FT-IR absorbance spectra to TOR OC. The FTIR spectra are divided into calibration and test sets by sampling site and date. The calibration produces precise and accurate TOR OC predictions of the test set samples by FT-IR as indicated by high coefficient of variation (R2; 0.96), low bias (0.02 μg m-3, the nominal IMPROVE sample volume is 32.8 m3), low error (0.08 μg m-3) and low normalized error (11%). These performance metrics can be achieved with various degrees of spectral pretreatment (e.g., including or excluding substrate contributions to the absorbances) and are comparable in precision to collocated TOR measurements. FT-IR spectra are also

Prediction of long-residue properties of potential blends from mathematically mixed infrared spectra of pure crude oils by partial least-squares regression models

NARCIS (Netherlands)

de Peinder, P.; Visser, T.; Petrauskas, D.D.; Salvatori, F.; Soulimani, F.; Weckhuysen, B.M.

2009-01-01

Research has been carried out to determine the feasibility of partial least-squares (PLS) regression models to predict the long-residue (LR) properties of potential blends from infrared (IR) spectra that have been created by linearly co-adding the IR spectra of crude oils. The study is the follow-up

The multi-resolution capability of Tchebichef moments and its applications to the analysis of fluorescence excitation-emission spectra

Science.gov (United States)

Li, Bao Qiong; Wang, Xue; Li Xu, Min; Zhai, Hong Lin; Chen, Jing; Liu, Jin Jin

2018-01-01

Fluorescence spectroscopy with an excitation-emission matrix (EEM) is a fast and inexpensive technique and has been applied to the detection of a very wide range of analytes. However, serious scattering and overlapping signals hinder the applications of EEM spectra. In this contribution, the multi-resolution capability of Tchebichef moments was investigated in depth and applied to the analysis of two EEM data sets (data set 1 consisted of valine-tyrosine-valine, tryptophan-glycine and phenylalanine, and data set 2 included vitamin B1, vitamin B2 and vitamin B6) for the first time. By means of the Tchebichef moments with different orders, the different information in the EEM spectra can be represented. It is owing to this multi-resolution capability that the overlapping problem was solved, and the information of chemicals and scatterings were separated. The obtained results demonstrated that the Tchebichef moment method is very effective, which provides a promising tool for the analysis of EEM spectra. It is expected that the applications of Tchebichef moment method could be developed and extended in complex systems such as biological fluids, food, environment and others to deal with the practical problems (overlapped peaks, unknown interferences, baseline drifts, and so on) with other spectra.

IR Observations of a Complete Unbiased Sample of Bright Seyfert Galaxies

Science.gov (United States)

Malkan, Matthew; Bendo, George; Charmandaris, Vassilis; Smith, Howard; Spinoglio, Luigi; Tommasin, Silvia

2008-03-01

IR spectra will measure the 2 main energy-generating processes by which galactic nuclei shine: black hole accretion and star formation. Both of these play roles in galaxy evolution, and they appear connected. To obtain a complete sample of AGN, covering the range of luminosities and column-densities, we will combine 2 complete all-sky samples with complementary selections, minimally biased by dust obscuration: the 116 IRAS 12um AGN and the 41 Swift/BAT hard Xray AGN. These galaxies have been extensively studied across the entire EM spectrum. Herschel observations have been requested and will be synergistic with the Spitzer database. IRAC and MIPS imaging will allow us to separate the nuclear and galactic continua. We are completing full IR observations of the local AGN population, most of which have already been done. The only remaining observations we request are 10 IRS/HIRES, 57 MIPS-24 and 30 IRAC pointings. These high-quality observations of bright AGN in the bolometric-flux-limited samples should be completed, for the high legacy value of complete uniform datasets. We will measure quantitatively the emission at each wavelength arising from stars and from accretion in each galactic center. Since our complete samples come from flux-limited all-sky surveys in the IR and HX, we will calculate the bi-variate AGN and star formation Luminosity Functions for the local population of active galaxies, for comparison with higher redshifts.Our second aim is to understand the physical differences between AGN classes. This requires statistical comparisons of full multiwavelength observations of complete representative samples. If the difference between Sy1s and Sy2s is caused by orientation, their isotropic properties, including those of the surrounding galactic centers, should be similar. In contrast, if they are different evolutionary stages following a galaxy encounter, then we may find observational evidence that the circumnuclear ISM of Sy2s is relatively younger.

Molecular orbital calculations of the unpaired electron distribution and electric field gradients in divalent paramagnetic Ir complexes

International Nuclear Information System (INIS)

Nogueira, S.R.; Vugman, N.V.; Guenzburger, D.

1988-01-01

Semi-empirical Molecular Orbital calculations were performed for the paramagnetic complex ions [Ir(CN) 5 ] 3- , [Ir(CN) 5 Cl] 4- and [Ir(CN) 4 Cl 2 ] 4- . Energy levels schemes and Mulliken-type populations were obtained. The distribution of the unpaired spin over the atoms in the complexes was derived, and compared to data obtained from Electron Paramagnetic Resonance spectra with the aid of a Ligand Field model. The electric field gradients at the Ir nucleus were calculated and compared to experiment. The results are discussed in terms of the chemical bonds formed by Ir and the ligands. (author) [pt

Electronic and oscillation absorption spectra of blood plamsa at surgical diseases of thyroid gland

Science.gov (United States)

Guminetskiy, S. G.; Motrich, A. V.; Poliansky, I. Y.; Hyrla, Ya. V.

2012-01-01

The results of investigating the absorption spectra of blood plasma in the visible and infrared parts of spectra obtained using the techniques of spherical photometer and spectrophotometric complex "Specord IR75" are presented. The possibility of using these spectra for diagnoses the cases of diffuse toxic goiter and nodular goiter and control of treatment process in postsurgical period in the cases of thyroid gland surgery is estimated.

Rapid identification of Pterocarpus santalinus and Dalbergia louvelii by FTIR and 2D correlation IR spectroscopy

Science.gov (United States)

Zhang, Fang-Da; Xu, Chang-Hua; Li, Ming-Yu; Huang, An-Min; Sun, Su-Qin

2014-07-01

Since Pterocarpus santalinus and Dalbergia louvelii, which are of precious Rosewood, are very similar in their appearance and anatomy characteristics, cheaper Hongmu D. louvelii is often illegally used to impersonate valuable P. santalinus, especially in Chinese furniture manufacture. In order to develop a rapid and effective method for easy confused wood furniture differentiation, we applied tri-step identification method, i.e., conventional infrared spectroscopy (FT-IR), second derivative infrared (SD-IR) spectroscopy and two-dimensional correlation infrared (2DCOS-IR) spectroscopy to investigate P. santalinus and D. louvelii furniture. According to FT-IR and SD-IR spectra, it has been found two unconditional stable difference at 848 cm-1 and 700 cm-1 and relative stable differences at 1735 cm-1, 1623 cm-1, 1614 cm-1, 1602 cm-1, 1509 cm-1, 1456 cm-1, 1200 cm-1, 1158 cm-1, 1055 cm-1, 1034 cm-1 and 895 cm-1 between D. louvelii and P. santalinus IR spectra. The stable discrepancy indicates that the category of extractives is different between the two species. Besides, the relative stable differences imply that the content of holocellulose in P. santalinus is more than that of D. louvelii, whereas the quantity of extractives in D. louvelii is higher. Furthermore, evident differences have been observed in their 2DCOS-IR spectra of 1550-1415 cm-1 and 1325-1030 cm-1. P. santalinus has two strong auto-peaks at 1459 cm-1 and 1467 cm-1, three mid-strong auto-peaks at 1518 cm-1, 1089 cm-1 and 1100 cm-1 and five weak auto-peaks at 1432 cm-1, 1437 cm-1, 1046 cm-1, 1056 cm-1 and 1307 cm-1 while D. louvelii has four strong auto-peaks at 1465 cm-1, 1523 cm-1, 1084 cm-1 and 1100 cm-1, four mid-strong auto-peaks at 1430 cm-1, 1499 cm-1, 1505 cm-1 and 1056 cm-1 and two auto-peaks at 1540 cm-1 and 1284 cm-1. This study has proved that FT-IR integrated with 2DCOS-IR could be applicable for precious wood furniture authentication in a direct, rapid and holistic manner.

Experimental and theoretical study on emission spectra of a nitrogen photoionized plasma induced by intense EUV pulses

Science.gov (United States)

Saber, Ismail; Bartnik, Andrzej; Skrzeczanowski, Wojciech; Wachulak, Przemyslaw; Jarocki, Roman; Fiedorowicz, Henryk; Limpouch, Jiri

2018-01-01

Spectral lines of low-temperature nitrogen photoionized plasma were investigated. The photoionized plasma was created in the result of irradiation N2 gas using laser plasma EUV radiation pulses. The source was based on a 10J/10ns Nd:YAG (λ = 1064 nm) laser system and a gas puff target. The EUV radiation pulses were collected and focused using a grazing incidence multifoil EUV collector. The emission spectra were measured in the ultraviolet and visible (UV/Vis) range. It was found that the plasma emission lines in the lower region of the UV range are relativley weak. Nonetheless, a part of the spectra contains strong molecular band in the 300 - 430 nm originated from second positive and first negative systems band transitions of nitrogen. These molecular band transitions were identified using a code for study the diatomic molecules, LIFBASE. The vibrational band of Δv = 0 and ±1 transitions were significantly populated than of that with Δv = ±2 and 3 transitions. A comparison of the calculated and measured spectrum is presented. With an assumption of a local thermodynamic equilibrium (LTE), the vibrational temperature was determined from the integrated band intensities with the help of the Boltzmann plot method and compared to the temperature predicted by SPECAIR and LIFBASE simulations. A summary of the results and the variations in the vibrational temperatures was discussed.

Experimental and theoretical study on emission spectra of a nitrogen photoionized plasma induced by intense EUV pulses

Directory of Open Access Journals (Sweden)

Saber Ismail

2018-01-01

Full Text Available Spectral lines of low-temperature nitrogen photoionized plasma were investigated. The photoionized plasma was created in the result of irradiation N2 gas using laser plasma EUV radiation pulses. The source was based on a 10J/10ns Nd:YAG (λ = 1064 nm laser system and a gas puff target. The EUV radiation pulses were collected and focused using a grazing incidence multifoil EUV collector. The emission spectra were measured in the ultraviolet and visible (UV/Vis range. It was found that the plasma emission lines in the lower region of the UV range are relativley weak. Nonetheless, a part of the spectra contains strong molecular band in the 300 - 430 nm originated from second positive and first negative systems band transitions of nitrogen. These molecular band transitions were identified using a code for study the diatomic molecules, LIFBASE. The vibrational band of Δv = 0 and ±1 transitions were significantly populated than of that with Δv = ±2 and 3 transitions. A comparison of the calculated and measured spectrum is presented. With an assumption of a local thermodynamic equilibrium (LTE, the vibrational temperature was determined from the integrated band intensities with the help of the Boltzmann plot method and compared to the temperature predicted by SPECAIR and LIFBASE simulations. A summary of the results and the variations in the vibrational temperatures was discussed.

Carrier-free 194Ir from an 194Os/194Ir generator - a new candidate for radioimmunotherapy

International Nuclear Information System (INIS)

Mirzadeh, S.; Rice, D.E.; Knapp, F.F. Jr.

1992-01-01

Iridium-194 (t 1/2 = 19.15 h) decays by beta-particle emission (E max = 2.236 MeV) and is a potential candidate for radioimmunotherapy. An important characteristic is availability of 194 Ir from decay of reactor-produced 194 Os (t 1/2 = 6y). We report the fabrication of the first 194 Os/ 194 Ir generator system using activated carbon. In addition, a novel gas thermochromatographic method was developed for the one step conversion of metallic Os to OsO 4 and subsequent separation and purification of OsO 4 . In this manner, the reactor irradiated enriched 192 Os target was converted to 194 OsO 4 , which was then converted to the K 2 OsCl 6 for generator loading. The yield and the elution profile of carrier-free 194 Ir, and 194 Os breakthrough were determined for a prototype generator which was evaluated over a 10-month period. (author)

Optical characterization, 1.5 μm emission and IR-to-visible energy upconversion in Er3+-doped fluorotellurite glasses

International Nuclear Information System (INIS)

Rodriguez-Mendoza, U.R.; Lalla, E.A.; Caceres, J.M.; Rivera-Lopez, F.; Leon-Luis, S.F.; Lavin, V.

2011-01-01

The optical properties of Er 3+ ions in a novel glass based on TeO 2 -PbF 2 -AlF 3 oxyfluoride tellurites have been investigated using steady-state and time-resolved spectroscopies as a function of the rare-earth doping concentration. Basic optical characterizations have been performed measuring and calculating the absorption and emission spectra and the cross-sections, the Judd-Ofelt intensity parameters, the radiative probabilities and the fluorescence decays and lifetimes. Special attention has been devoted to the broad 4 I 13/2 → 4 I 15/2 emission transition at around 1.53 μm since, with a wide broadening of around 70 nm and a relative long lifetime of around 3 ms compared to others glass hosts, it shows potential applications in the design of erbium-doped fiber amplifiers. The absorption, the stimulated emission and the gain cross-sections of this transition have been obtained and compared with that obtained in different hosts. Finally, infrared-to-visible upconversion processes exciting at around 800 nm have been analyzed and different mechanisms involved in the energy conversion have been proposed. - Research highlights: → Broadened emission bands and high absorption and emission cross-sections for the transition 4 I 15/2 → 4 I 13/2 suitable for EDFAs. → Efficient green upconverted emission. → High value of C DA (6) energy transfer parameter.

Synthesis and Fluorescence Spectra of Triazolylcoumarin Fluorescent Dyes

Institute of Scientific and Technical Information of China (English)

PENG Xian-fu; LI Hong-qi

2009-01-01

Much attention is devoted to fluorescent dyes especially those with potential in versatile applications. Reactions under "click" conditions between nonfluorescent 3 - azidocoumarins and terminal alkynes produced 3 -(1, 2, 3- triazol- 1 - yl)cournarins, a novel type of fluorescent dyes with intense fluorescence. The structures of the new coumarins were characterized by 1H NMR, MS, and IR spectra. Fluorescence spectra measurement demonstrated excellent fluorescence performance of the triazolylcoumarins and this click reaction is a promising candidate for bioconjugation and bioimaging applications since both azide and alkynes are quite inert to biological systems.

Application of FT-IR spectroscopy on breast cancer serum analysis

Science.gov (United States)

Elmi, Fatemeh; Movaghar, Afshin Fayyaz; Elmi, Maryam Mitra; Alinezhad, Heshmatollah; Nikbakhsh, Novin

2017-12-01

Breast cancer is regarded as the most malignant tumor among women throughout the world. Therefore, early detection and proper diagnostic methods have been known to help save women's lives. Fourier Transform Infrared (FT-IR) spectroscopy, coupled with PCA-LDA analysis, is a new technique to investigate the characteristics of serum in breast cancer. In this study, 43 breast cancer and 43 healthy serum samples were collected, and the FT-IR spectra were recorded for each one. Then, PCA analysis and linear discriminant analysis (LDA) were used to analyze the spectral data. The results showed that there were differences between the spectra of the two groups. Discriminating wavenumbers were associated with several spectral differences over the 950-1200 cm- 1(sugar), 1190-1350 cm- 1 (collagen), 1475-1710 cm- 1 (protein), 1710-1760 cm- 1 (ester), 2800-3000 cm- 1 (stretching motions of -CH2 & -CH3), and 3090-3700 cm- 1 (NH stretching) regions. PCA-LDA performance on serum IR could recognize changes between the control and the breast cancer cases. The diagnostic accuracy, sensitivity, and specificity of PCA-LDA analysis for 3000-3600 cm- 1 (NH stretching) were found to be 83%, 84%, 74% for the control and 80%, 76%, 72% for the breast cancer cases, respectively. The results showed that the major spectral differences between the two groups were related to the differences in protein conformation in serum samples. It can be concluded that FT-IR spectroscopy, together with multivariate data analysis, is able to discriminate between breast cancer and healthy serum samples.

Thermal emissivity analysis of a GEMINI 8-meter telescopes design

Science.gov (United States)

St. Clair Dinger, Ann

1993-01-01

The GEMINI 8-meter Telescopes Project is designing twin 8-meter telescopes to be located in Hawaii and Chile. The GEMINI telescopes will have interchangeable secondary mirrors for use in the visible and IR. The APART/PADE program is being used to evaluate the effective IR emissivity of the IR configuration plus enclosure as a function of mirror contamination at three IR wavelengths. The goal is to design a telescope whose effective IR emissivity is no more than 2 percent when the mirrors are clean.

Atomic Emission Spectra Diagnosis and Electron Density Measurement of Semiconductor Bridge (SCB) Plasma

International Nuclear Information System (INIS)

Feng Hongyan; Zhu Shunguan; Zhang Lin; Wan Xiaoxia; Li Yan; Shen Ruiqi

2010-01-01

Emission spectra of a semiconductor bridge (SCB) plasma in a visible range was studied in air. The electron density was measured in a conventional way from the broadening of the A1 I 394.4 nm Stark width. Based on the Saha equation, a system for recording the intensity of Si I 390.5 nm and Si II 413.1 nm was designed. With this technique, the SCB plasma electron density was measured well and accurately. Moreover, the electron density distribution Vs time was acquired from one SCB discharge. The individual result from the broadening of the Al I 394.4 nm Stark width and Saha equation was all in the range of 10 15 cm -3 to 10 16 cm -3 . Finally the presumption of the local thermodynamic equilibrium (LTE) condition was validated.

Gaz Phase IR and UV Spectroscopy of Neutral Contact Ion Pairs

Science.gov (United States)

Habka, Sana; Brenner, Valerie; Mons, Michel; Gloaguen, Eric

2016-06-01

Cations and anions, in solution, tend to pair up forming ion pairs. They play a crucial role in many fundamental processes in ion-concentrated solutions and living organisms. Despite their importance and vast applications in physics, chemistry and biochemistry, they remain difficult to characterize namely because of the coexistence of several types of pairing in solution. However, an interesting alternative consists in applying highly selective gas phase spectroscopy which can offer new insights on these neutral ion pairs. Our study consists in characterizing contact ion pairs (CIPs) in isolated model systems (M+, Ph-(CH2)n-COO- with M=Li, Na, K, Rb, Cs, and n=1-3), to determine their spectral signatures and compare them to ion pairs in solution. We have used laser desorption to vaporize a solid tablet containing the desired salt. Structural information for each system was obtained by mass-selective, UV and IR laser spectroscopy combined with high level quantum chemistry calculations1. Evidence of the presence of neutral CIPs was found by scanning the π-π* transition of the phenyl ring using resonant two-photon ionization (R2PI). Then, conformational selective IR/UV double resonance spectra were recorded in the CO2- stretch region for each conformation detected. The good agreement between theoretical data obtained at the BSSE-corrected-fullCCSD(T)/dhf-TZVPP//B97-D3/dhf-TZVPP level and experimental IR spectra led us to assign the 3D structure for each ion pair formed. Spectral signatures of (M+, Ph-CH2-COO-) pairs, were assigned to a bidentate CIPs between the alkali cation and the carboxylate group. In the case of (Li+, Ph-(CH2)3-COO-) pairs, the presence of a flexible side chain promotes a cation-π interaction leading to a tridentate O-O-π structure with its unique IR and UV signatures. IR spectra obtained on isolated CIPs were found very much alike the ones published on lithium and sodium acetate in solution2. However, in the case of sodium acetate, solution

Hydrogen-Bonding Network and OH Stretch Vibration of Cellulose: Comparison of Computational Modeling with Polarized IR and SFG Spectra.

Science.gov (United States)

Lee, Christopher M; Kubicki, James D; Fan, Bingxin; Zhong, Linghao; Jarvis, Michael C; Kim, Seong H

2015-12-10

Hydrogen bonds play critical roles in noncovalent directional interactions determining the crystal structure of cellulose. Although diffraction studies accurately determined the coordinates of carbon and oxygen atoms in crystalline cellulose, the structural information on hydrogen atoms involved in hydrogen-bonding is still elusive. This could be complemented by vibrational spectroscopy; but the assignment of the OH stretch peaks has been controversial. In this study, we performed calculations using density functional theory with dispersion corrections (DFT-D2) for the cellulose Iβ crystal lattices with the experimentally determined carbon and oxygen coordinates. DFT-D2 calculations revealed that the OH stretch vibrations of cellulose are highly coupled and delocalized through intra- and interchain hydrogen bonds involving all OH groups in the crystal. Additionally, molecular dynamics (MD) simulations of a single cellulose microfibril showed that the conformations of OH groups exposed at the microfibril surface are not well-defined. Comparison of the computation results with the experimentally determined IR dichroism of uniaxially aligned cellulose microfibrils and the peak positions of various cellulose crystals allowed unambiguous identification of OH stretch modes observed in the vibrational spectra of cellulose.

Diversity of soft X-ray spectra in quasars

International Nuclear Information System (INIS)

Elvis, M.; Wilkes, B.J.; Tananbaum, H.

1985-01-01

Soft X-ray spectra for three quasars obtained with the Einstein Imaging Proportional Counter covering the 0.1-4.0 keV band are reported. Power-law fits to these spectra have best-fit energy indices of 1.2 +0.6 or -0.2, for the quasar NAB 0205 + 024, 0.6 +0.3 or -0.2 for the quasar B2 1028 + 313, and 2.2 + or -0.4 for the quasar PG 1211 + 143. None of the quasars shows any evidence for a column density of cold matter in excess of the galactic values. The derived spectra demonstrate that there is no single universal power law slope for quasar X-ray spectra. The implications of these results for the X-ray background, X-ray continuum emission mechanisms, and the production of the optical/UV emission lines are briefly discussed. 46 references

IR emission and electrical conductivity of Nd/Nb-codoped TiO{sub x} (1.5 < x < 2) thin films grown by pulsed-laser deposition

Energy Technology Data Exchange (ETDEWEB)

Tchiffo-Tameko, C.; Cachoncinlle, C. [GREMI, UMR 7344 CNRS-Université Orléans, 45067 Orléans Cedex 2 (France); Perriere, J. [Sorbonne Universités, UPMC Université Paris 06, UMR 7588, INSP, 75005 Paris (France); CNRS, UMR 7588, INSP, 75005 Paris (France); Nistor, M. [NILPRP, L 22 P.O. Box MG-36, 77125 Bucharest-Magurele (Romania); Petit, A.; Aubry, O. [GREMI, UMR 7344 CNRS-Université Orléans, 45067 Orléans Cedex 2 (France); Pérez Casero, R. [Departamento de Física Aplicada, Universidad Autónoma de Madrid, 28049 Madrid (Spain); Millon, E., E-mail: eric.millon@univ-orleans.fr [GREMI, UMR 7344 CNRS-Université Orléans, 45067 Orléans Cedex 2 (France)

2016-12-15

Highlights: • Nd/Nb-codoped TiO{sub 2} PLD films are electrically insulating and transparent in the UV visible NIR spectral domain. • Nd/Nb-codoped oxygen deficient TiO{sub x} (x ≈ 1.5) films are conductive and absorbent. • IR emission of Nd{sup 3+} in codoped TiO{sub x} films is quenched due to oxygen deficiency. • High Nb-doping rate decreases the IR emission of Nd{sup 3+} in Nd/Nb-codoped TiO{sub 2} films. - Abstract: The effect of the co-doping with Nd and Nb on electrical and optical properties of TiO{sub x} films is reported. The role of oxygen vacancies on the physical properties is also evidenced. The films are grown by pulsed-laser deposition onto (001) sapphire and (100) silicon substrates. The substrate temperature was fixed at 700 °C. To obtain either stoichiometric (TiO{sub 2}) or highly oxygen deficient (TiO{sub x} with x < 1.6) thin films, the oxygen partial pressure was adjusted at 10{sup −1} and 10{sup −6} mbar, respectively. 1%Nd-1%Nb, 1%Nd-5%Nb and 5%Nd-1%Nb co-doped TiO{sub 2} were used as bulk ceramic target. Composition, structural and morphological properties of films determined by Rutherford backscattering spectroscopy, X-ray diffraction and scanning electron microscopy, are correlated to their optical (UV–vis transmission and photoluminescence) and electrical properties (resistivity at room temperature). The most intense Nd{sup 3+} emission in the IR domain is obtained for stoichiometric films. Codoping Nd-TiO{sub x} films by Nb{sup 5+} ions is found to decrease the photoluminescence efficiency. The oxygen pressure during the growth allows to tune the optical and electrical properties: insulating and highly transparent (80% in the visible range) Nd/Nb codoped TiO{sub 2} films are obtained at high oxygen pressure, while conductive and absorbent films are grown under low oxygen pressure (10{sup −6} mbar).

IRAS 15099-5856: REMARKABLE MID-INFRARED SOURCE WITH PROMINENT CRYSTALLINE SILICATE EMISSION EMBEDDED IN THE SUPERNOVA REMNANT MSH15-52

International Nuclear Information System (INIS)

Koo, Bon-Chul; Kim, Hyun-Jeong; Im, Myungshin; McKee, Christopher F.; Suh, Kyung-Won; Moon, Dae-Sik; Lee, Ho-Gyu; Onaka, Takashi; Burton, Michael G.; Hiramatsu, Masaaki; Bessell, Michael S.; Gaensler, B. M.; Lee, Jae-Joon; Jeong, Woong-Seob; Tatematsu, Ken'ichi; Kawabe, Ryohei; Ezawa, Hajime; Kohno, Kotaro; Wilson, Grant; Yun, Min S.

2011-01-01

We report new mid-infrared (MIR) observations of the remarkable object IRAS 15099-5856 using the space telescopes AKARI and Spitzer, which demonstrate the presence of prominent crystalline silicate emission in this bright source. IRAS 15099-5856 has a complex morphology with a bright central compact source (IRS1) surrounded by knots, spurs, and several extended (∼4') arc-like filaments. The source is seen only at ≥10 μm. The Spitzer mid-infrared spectrum of IRS1 shows prominent emission features from Mg-rich crystalline silicates, strong [Ne II] 12.81 μm, and several other faint ionic lines. We model the MIR spectrum as thermal emission from dust and compare with the Herbig Be star HD 100546 and the luminous blue variable R71, which show very similar MIR spectra. Molecular line observations reveal two molecular clouds around the source, but no associated dense molecular cores. We suggest that IRS1 is heated by UV radiation from the adjacent O star Muzzio 10 and that its crystalline silicates most likely originated in a mass outflow from the progenitor of the supernova remnant (SNR) MSH 15-52. IRS1, which is embedded in the SNR, could have been shielded from the SN blast wave if the progenitor was in a close binary system with Muzzio 10. If MSH 15-52 is a remnant of Type Ib/c supernova (SN Ib/c), as has been previously proposed, this would confirm the binary model for SN Ib/c. IRS1 and the associated structures may be the relics of massive star death, as shaped by the supernova explosion, the pulsar wind, and the intense ionizing radiation of the embedded O star.

Electroluminescence of organic light-emitting diodes consisting of an undoped (pbi)2Ir(acac) phosphorescent layer

Science.gov (United States)

Lei, Xia; Yu, Junsheng; Zhao, Juan; Jiang, Yadong

2011-11-01

The electroluminescence (EL) characteristics of phosphorescent organic light-emitting diodes (OLEDs) with an undoped bis(1,2-dipheny1-1H-benzoimidazole) iridium (acetylacetonate) [(pbi)2Ir(acac)] emissive layer (EML) of various film thicknesses were studied. The results showed that the intensity of green light emission decreased rapidly with the increasing thickness of (pbi)2Ir(acac), which was relevant to the triplet excimer emission. It suggested that the concentration quenching of monomer emission in the undoped (pbi)2Ir(acac) film was mainly due to the formation of triplet excimer and partly due to the triplet-triplet annihilation (TTA) and triplet-polaron annihilation (TPA). A green OLED with a maximum luminance of 26,531 cd/m2, a current efficiency of 36.2 cd/A, and a power efficiency of 32.4 lm/W was obtained, when the triplet excimer emission was eliminated. Moreover, the white OLED with low efficiency roll-off was realized due to the broadened recombination zone and reduced quenching effects in the EML when no electron blocking layer was employed.

Laboratory-based grain-shape models for simulating dust infrared spectra

NARCIS (Netherlands)

Mutschke, H.; Min, M.; Tamanai, A.

2009-01-01

Context. Analysis of thermal dust emission spectra for dust mineralogy and physical grain properties depends on comparison spectra, which are either laboratory-measured infrared extinction spectra or calculated extinction cross sections based on certain grain models. Often, the agreement between

Study of wide band-gap crystal LiCaAlF6 by IR-reflection spectroscopy and ab initio calculations

International Nuclear Information System (INIS)

Novikova, N.N.; Klimin, S.A.; Mavrin, B.N.

2017-01-01

Polarized IR-reflection spectra and results of ab initio calculations of vibrational and electronic properties of LiCaAlF6 single crystal are presented. It is shown that the crystal band gap is direct. Experimental and theoretical parameters are obtained for dipole-active and all phonons, respectively, including silent modes. Experimental IR-reflection and Raman spectra are well described in the frame of results obtained by ab initio calculations. The peculiarities are discussed concerning the structure of electronic bands, the interatomic interactions, the character of lattice vibrations, and the phonon dispersion.

Bidimensional characterization of the emission spectra in a direct current atmospheric pressure glow discharge

International Nuclear Information System (INIS)

Orejas, Jaime; Pisonero, Jorge; Bordel, Nerea; Nelis, Thomas; Guillot, Philippe; Sanz-Medel, Alfredo

2012-01-01

An in-house atmospheric pressure glow discharge source, designed to be used as ionization/desorption source for ambient mass spectrometry, has been electrically characterized, and its optical emission spectra evaluated in detail. Electrical characterization showed that the plasma regime can vary from glow discharge to arc discharge depending on operating conditions (i.e. He flow rate and inter electrode distance). Furthermore, bidimensional images of the optical emission of some plasma species using filters as wavelength selectors, were registered from inside and outside the discharge chamber (inner region and afterglow region respectively), showing the spatial distribution of excited species (i.e. He*, N 2 + and O*). These distribution patterns are useful to study the chemistry of the discharge plasma, since different production pathways and different excitation energies affect the presence of these species in the plasma regions. - Highlights: ► An in-house APGD is characterized through electrical and OES measurements. ► Interelectrode distance had more effect on electric regime than He flow rate. ► Internal plume images showed differences on the production pathways for each species. ► Higher interelectrode distances and He flow rates showed better afterglow conditions.

Two emissive-magnetic composite platforms for Hg(II) sensing and removal: The combination of magnetic core, silica molecular sieve and rhodamine chemosensors

Science.gov (United States)

Mao, Hanping; Liu, Zhongshou

2018-01-01

In this paper, a composite sensing platform for Hg(II) optical sensing and removal was designed and reported. A core-shell structure was adopted, using magnetic Fe3O4 nanoparticles as the core, silica molecular sieve MCM-41 as the shell, respectively. Two rhodamine derivatives were synthesized as chemosensor and covalently immobilized into MCM-41 tunnels. Corresponding composite samples were characterized with SEM/TEM images, XRD analysis, IR spectra, thermogravimetry and N2 adsorption/desorption analysis, which confirmed their core-shell structure. Their emission was increased by Hg(II), showing emission turn on effect. High selectivity, linear working curves and recyclability were obtained from these composite samples.

Density functional study of the L10-αIrV transition in IrV and RhV

International Nuclear Information System (INIS)

Mehl, Michael J.; Hart, Gus L.W.; Curtarolo, Stefano

2011-01-01

Research highlights: → The computational determination of the ground state of a material can be a difficult task, particularly if the ground state is uncommon and so not found in usual databases. In this paper we consider the alpha-IrV structure, a low temperature structure found only in two compounds, IrV and RhV. In both cases this structure can be considered as a distorted tetragonal structure, and the tetragonal 'L1 0 ' structure is the high temperature structure for both compounds. We show, however, that the logical path for the transition from the L1 0 to the alpha-IrV structure is energetically forbidden, and find a series of unstable and metastable structures which have a lower energy than the L1 0 phase, but are higher in energy than the alpha-IrV phase. We also consider the possibility of the alpha-IrV structure appearing in neighboring compounds. We find that both IrTi and RhTi are candidates. - Abstract: Both IrV and RhV crystallize in the αIrV structure, with a transition to the higher symmetry L1 0 structure at high temperature, or with the addition of excess Ir or Rh. Here we present evidence that this transition is driven by the lowering of the electronic density of states at the Fermi level of the αIrV structure. The transition has long been thought to be second order, with a simple doubling of the L1 0 unit cell due to an unstable phonon at the R point (0 1/2 1/2). We use first-principles calculations to show that all phonons at the R point are, in fact, stable, but do find a region of reciprocal space where the L1 0 structure has unstable (imaginary frequency) phonons. We use the frozen phonon method to examine two of these modes, relaxing the structures associated with the unstable phonon modes to obtain new structures which are lower in energy than L1 0 but still above αIrV. We examine the phonon spectra of these structures as well, looking for instabilities, and find further instabilities, and more relaxed structures, all of which have

Classification of hydromagnetic emissions based on frequency--time spectra

International Nuclear Information System (INIS)

Fukunishi, H.; Toya, T.; Koike, K.; Kuwashima, M.; Kawamura, M.

1981-01-01

By using 3035 hydromagnetic emission events observed in the frequency range of 0.1--2.0 Hz at Syowa (Lapprox.6), HM emissions have been classified into eight subtypes based on their spectral structures, i.e., HM whistler, periodic HM emission, HM chorus, HM emission burst, IPDP, morning IPDP, Pc 1--2 band, and irregular HM emission. It is seen that each subtype has a preferential magnetic local time interval and also a frequency range for its occurrence. Morning IPDP events and irregular HM emissions occur in the magnetic morning hours, while dispersive periodic HM emissions and HM emission bursts occur around magnetic local noon, then HM chorus emissions occur in the afternoon hours and IPDP events occur in the evening hours. Furthermore, it is noticed that the mid-frequencies of these emissions vary from high frequencies in the morning hours to low frequencies in the afternoon hours. On the basis of these results, the generation mechanisms of each subtype are discussed

Observation of soft X-ray spectra from a Seyfert 1 and a narrow emission-line galaxy

International Nuclear Information System (INIS)

Singh, K.P.; Garmire, G.P.; Nousek, J.

1985-01-01

The 0.2-40 keV X-ray spectra of the Seyfert 1 galaxy Mrk 509 and the narrow emission-line galaxy NGC 2992 are analyzed. The results suggest the presence of a steep soft X-ray component in Mrk 509 in addition to the well-known Gamma = 1.7 component found in other active galactic nuclei in the 2-40 keV energy range. The soft X-ray component is interpreted as due to thermal emission from a hot gas, probably associated with the highly ionized gas observed to be outflowing from the galaxy. The X-ray spectrum of NGC 2992 does not show any steepening in the soft X-ray band and is consistent with a single power law (Gamma = 1.78) with very low absorbing column density of 4 x 10 to the 21st/sq cm. A model with partial covering of the nuclear X-ray source is preferred, however, to a simple model with a single power law and absorption. 34 references

Time resolved spectra in the infrared absorption and emission from shock heated hydrocarbons. [in interstellar medium

Science.gov (United States)

Bauer, S. H.; Borchardt, D. B.

1990-01-01

The wavelength range of a previously constructed multichannel fast recording spectrometer was extended to the mid-infrared. With the initial configuration, light intensities were recorded simultaneously with a silicon-diode array simultaneously at 20 adjacent wavelengths, each with a 20-micron time resolution. For studies in the infrared, the silicon diodes were replaced by a 20-element PbSe array of similar dimensions, cooled by a three-stage thermoelectric device. It is proposed that infrared emissions could be due to shock-heated low molecular-weight hydrocarbons. The full Swan band system appeared in time-integrated emission spectra from shock-heated C2H2; no soot was generated. At low resolution, the profiles on the high-frequency side of the black body maximum show no distinctive features. These could be fitted to Planck curves, with temperatures that declined with time from an initial high that was intermediate between T5 (no conversion) and T5(eq).

Mineralogy and Thermal Properties of V-Type Asteroid 956 Elisa: Evidence for Diogenitic Material from the Spitzer IRS (5-35 Micrometers) Spectrum

Science.gov (United States)

Lim, Lucy F.; Emery, Joshua P.; Moskovitz, Nicholas A.

2010-01-01

We present the thermal infrared (5-35 micrometer) spectrum of 956 Elisa as measured by the Spitzer Infrared Spectrograph ("IRS"; Houck,1.R. et .11. [20041. Astrophys, 1. SuppL 154, 18-24) together with new ground-based lightcurve data and near-IR spectra. From the visible lightcurve photometry, we determine a rotation period of 16.494 +/- 0.001 h, identify the rotational phase of the Spitzer observations, and estimate the visible absolute magnitude (Hv) at that rotational phase to be 12.58 +/- 0.04. From radiometric analysis of the thermal flux spectrum, we find that at the time of observation 956 Elisa had a projected radius of 5.3 +/- 0.4 km with a visible albedo pv = 0.142+/- 0.022, significantly lower than that of the prototype V-type asteroid, 4 Vesta. (This corresponds to a radius of 5.2 +/- 0.4 km at lightcurve mean.) Analysis with the standard thermal model (STM) results in a sub-solar temperature of 292.3 +/- 2.8 K and beaming parameter eta = 1.16 +/- 0.05. Thermophysical modeling places a lower limit of 20 J m(exp -2)K(exp -1)s(exp -1/2) on the thermal inertia of the asteroid's surface layer (if the surface is very smooth) but more likely values fall between 30 and 150 J m(exp -2)K(exp -1)s(exp -1/2) depending on the sense of rotation. The emissivity spectrum, calculated by dividing the measured thermal flux spectrum by the modeled thermal continuum, exhibits mineralogically interpretable spectral features within the 9-12 micrometer reststrahlen band, the 15-16.5 micrometer Si-O-Si stretching region, and the 16-25 micrometer reststrahlen region that are consistent with pyroxene of diogenitic composition: extant diogenitic pyroxenes fall within the narrow compositional range W0(sub 2+/-1)En(sub 74+/-2)Fs(sub 24+/-1). Spectral deconvolution of the 9-12 micrometer reststrahlen features indicates that up to approximately 20% olivine may also be present, suggesting an olivine-diogenite-like mineralogy. The mid-IR spectrum is inconsistent with non

THE INFRARED SPECTRUM OF PROTONATED OVALENE IN SOLID PARA-HYDROGEN AND ITS POSSIBLE CONTRIBUTION TO INTERSTELLAR UNIDENTIFIED INFRARED EMISSION

Energy Technology Data Exchange (ETDEWEB)

Tsuge, Masashi; Bahou, Mohammed; Lee, Yuan-Pern [Department of Applied Chemistry and Institute of Molecular Sciences, National Chiao Tung University, 1001, Ta-Hsueh Road, Hsinchu 30010, Taiwan (China); Wu, Yu-Jong [National Synchrotron Radiation Research Center, 101, Hsin-Ann Road, Hsinchu 30076, Taiwan (China); Allamandola, Louis, E-mail: tsuge@nctu.edu.tw, E-mail: yplee@mail.nctu.edu.tw [The Astrophysics and Astrochemistry Laboratory, NASA Ames Research Center, Moffett Field, CA 94035 (United States)

2016-07-10

The mid-infrared emission from galactic objects, including reflection nebulae, planetary nebulae, proto-planetary nebulae, molecular clouds, etc, as well as external galaxies, is dominated by the unidentified infrared (UIR) emission bands. Large protonated polycyclic aromatic hydrocarbons (H{sup +}PAHs) were proposed as possible carriers, but no spectrum of an H{sup +}PAH has been shown to exactly match the UIR bands. Here, we report the IR spectrum of protonated ovalene (7-C{sub 32}H{sub 15} {sup +}) measured in a para -hydrogen ( p -H{sub 2}) matrix at 3.2 K, generated by bombarding a mixture of ovalene and p -H{sub 2} with electrons during matrix deposition. Spectral assignments were made based on the expected chemistry and on the spectra simulated with the wavenumbers and infrared intensities predicted with the B3PW91/6-311++G(2d,2p) method. The close resemblance of the observed spectral pattern to that of the UIR bands suggests that protonated ovalene may contribute to the UIR emission, particularly from objects that emit Class A spectra, such as the IRIS reflection nebula, NGC 7023.

Infrared spectra of peculiar emission-line stars

International Nuclear Information System (INIS)

Andrillat, Yvette; Houziaux, Leo

1975-01-01

230A/mm spectra of HD51585, V1016Cyg, HBV475 and XXOph between 8,000 and 11,000A are described. Important spectral variations have been noted between 1974 and 1975. Satisfactory identifications cannot be proposed for lines at 9,180 and 9,204A [fr

Nitrite sensing composite systems based on a core-shell emissive-superamagnetic structure: Construction, characterization and sensing behavior

Science.gov (United States)

Yang, Yan; Liu, Liang; Zha, Jianhua; Yuan, Ningyi

2017-04-01

Two recyclable nitrite sensing composite samples were designed and constructed through a core-shell structure, with Fe3O4 nanoparticles as core, silica molecular sieve MCM-41 as shell and two rhodamine derivatives as chemosensors, respectively. These samples and their structure were identified with their electron microscopy images, N2 adsorption/desorption isotherms, magnetic response, IR spectra and thermogravimetric analysis. Their nitrite sensing behavior was discussed based on emission intensity quenching, their limit of detection was found as low as 1.2 μM. Further analysis suggested a static sensing mechanism between nitrite and chemosensors through an additive reaction between NO+ and chemosensors. After finishing their nitrite sensing, these composite samples and their emission could be recycled and recovered by sulphamic acid.

Possible superconductivity in Sr₂IrO₄ probed by quasiparticle interference.

Science.gov (United States)

Gao, Yi; Zhou, Tao; Huang, Huaixiang; Wang, Qiang-Hua

2015-03-18

Based on the possible superconducting (SC) pairing symmetries recently proposed, the quasiparticle interference (QPI) patterns in electron- and hole-doped Sr₂IrO₄ are theoretically investigated. In the electron-doped case, the QPI spectra can be explained based on a model similar to the octet model of the cuprates while in the hole-doped case, both the Fermi surface topology and the sign of the SC order parameter resemble those of the iron pnictides and there exists a QPI vector resulting from the interpocket scattering between the electron and hole pockets. In both cases, the evolution of the QPI vectors with energy and their behaviors in the nonmagnetic and magnetic impurity scattering cases can well be explained based on the evolution of the constant-energy contours and the sign structure of the SC order parameter. The QPI spectra presented in this paper can be compared with future scanning tunneling microscopy experiments to test whether there are SC phases in electron- and hole-doped Sr₂IrO₄ and what the pairing symmetry is.

Monitoring wine aging with Fourier transform infrared spectroscopy (FT-IR

Directory of Open Access Journals (Sweden)

Basalekou Marianthi

2015-01-01

Full Text Available Oak wood has commonly been used in wine aging but recently other wood types such as Acacia and Chestnut, have attracted the interest of the researchers due to their possible positive contribution to wine quality. However, only the use of oak and chestnut woods is approved by the International Enological Codex of the International Organisation of Vine and Wine. In this study Fourier Transform (FT-mid-infrared spectroscopy combined with Discriminant Analysis was used to differentiate wines aged in barrels made from French oak, American oak, Acacia and Chestnut and in tanks with oak chips, over a period of 12 months. Two red (Mandilaria, Kotsifali and two white (Vilana, Dafni native Greek grape varieties where used to produce four wines. The Fourier Transform Infrared (FT-IR spectra of the samples were recorded on a Zinc Selenide (ZnSe window after incubation at 40 °C for 30 min. A complete differentiation of the samples according to both the type of wood used and the contact time was achieved based on their FT-IR spectra.

Computer simulation of ICP spectra: A new tool for the study of excitation, emission, and line overlap

International Nuclear Information System (INIS)

Blades, M.W.; Burton, L.L.

1986-01-01

It is well known that the relatively high temperature of ICP sources provides an excitation environment relatively free from dissociation and vaporization interferences and, in addition, produces intense analyte line spectra and hence high analytical sensitivity. However, this feature also introduces the potential for spectral overlaps from sample concomitants. The degree to which an analyte spectral line intensity can be corrected for interfering spectral overlaps depends on many factors including spectrometer resolution, sample composition and ICP operating conditions. The authors have been using a computer program to assist them in the study of ICP analyte emission spectra. This program is being used to study the spectral distribution of line intensity information and also to do detailed investigations on spectral overlaps in complex sample mixtures. As input data the program uses tabulated wavelengths, transition probabilities (gA values), partition functions, excitation energies of the transitions, ionization energy, temperature, and Doppler and Stark linewidths

Synthesis and up-conversion emissions of Yb , Yb and Yb co-doped ...

Indian Academy of Sciences (India)

2017-09-23

Sep 23, 2017 ... Green/red UC emissions of Er3+, UV/blue/IR UC emissions of Tm3+, and UV UC emissions of Gd3+ ... In the last few decades, rare earth (RE) materials have been ... age, colour displays, IR sensors, environmental monitoring,.

Comparison of experimental and calculated neutron emission spectra and angular distributions

International Nuclear Information System (INIS)

Gruppelaar, H.; Akkermans, J.M.

1980-06-01

Experimental and calculated neutron emission spectra and angular distributions have been intercompared for 14.6-MeV neutron-induced reactions. The experimental data, measured by Hermsdorf et al., cover 34 elements in a large mass range. To calculate the differential neutron scattering cross sections a unified model of preequilibrium neutron emission was used, in which the generalized master equation of Mantzouranis et al. was solved with a fast exact matrix method, recently introduced by Akkermans. For the scattering kernel a three-term Legendre polynomial representation was adopted, which was either derived from the differential free nucleon-nucleon scattering cross section or fitted to obtain optimal agreement with the set of experimental data of Hermsdorf et al. The results of the last-mentioned calculation are quite acceptable in view of the fact that only two global parameters have been to describe the angular distributions of all experimental data. The report contains tables and graphs of the calculated Legendre coefficients and graphs of energy-averaged angular distributions for all 34 elements. It is further shown that improvements in the energy and angular distributions could be obtained by means of adjustment of the level-density parameters of the individual residual nuclei. Finally a short discussion is devoted to the problems of fitting angular distributions at backward angles by varying the model parameters or the specification of the initial condition. It is indicated that the so-called preequilibrium phase of the nuclear reaction actually consists of two different stages, the first one generating the forward-peaked angular distributions and the second one showing angular distributions symmetric about 90 0

HIGH RESOLUTION OPTICAL AND NIR SPECTRA OF HBC 722

Energy Technology Data Exchange (ETDEWEB)

Lee, Jeong-Eun; Park, Sunkyung [School of Space Research, Kyung Hee University, 1732 Deogyeong-daero, Giheung-gu, Yongin-si, Gyeonggi-do 446-701 (Korea, Republic of); Green, Joel D.; Cochran, William D. [Department of Astronomy, University of Texas at Austin, TX (United States); Kang, Wonseok; Lee, Sang-Gak [National Youth Space Center, 200 Deokheungyangjjok-gil, Dongil-myeon, Goheung-gun, Jeollanam-do 548-951 (Korea, Republic of); Sung, Hyun-Il, E-mail: jeongeun.lee@khu.ac.kr, E-mail: sunkyung@khu.ac.kr, E-mail: joel@astro.as.utexas.edu, E-mail: wdc@astro.as.utexas.edu, E-mail: wskang@kywa.or.kr, E-mail: sanggak@kywa.or.kr, E-mail: hisung@kasi.re.kr [Korea Astronomy and Space Science Institute, 776 Daedeok-daero, Yuseong-gu, Daejeon 305-348 (Korea, Republic of)

2015-07-01

We present the results of high resolution (R ≥ 30,000) optical and near-IR spectroscopic monitoring observations of HBC 722, a recent FU Orionis object that underwent an accretion burst in 2010. We observed HBC 722 in the optical/near-IR with the Bohyunsan Optical Echelle Spectrograph, Hobby–Eberly Telescope-HRS, and Immersion Grating Infrared Spectrograph, at various points in the outburst. We found atomic lines with strongly blueshifted absorption features or P Cygni profiles, both evidence of a wind driven by the accretion. Some lines show a broad double-peaked absorption feature, evidence of disk rotation. However, the wind-driven and disk-driven spectroscopic features are anti-correlated in time; the disk features became strong as the wind features disappeared. This anti-correlation might indicate that the rebuilding of the inner disk was interrupted by the wind pressure during the first 2 years. The half-width at half-depth of the double-peaked profiles decreases with wavelength, indicative of the Keplerian rotation; the optical spectra with the disk feature are fitted by a G5 template stellar spectrum convolved with a rotation velocity of 70 km s{sup −1} while the near-IR disk features are fitted by a K5 template stellar spectrum convolved with a rotation velocity of 50 km s{sup −1}. Therefore, the optical and near-IR spectra seem to trace the disk at 39 and 76 R{sub ⊙}, respectively. We fit a power-law temperature distribution in the disk, finding an index of 0.8, comparable to optically thick accretion disk models.

Non-intrusive measurement of emission indices. A new approach to the evaluation of infrared spectra emitted by aircraft engine exhaust gases

Energy Technology Data Exchange (ETDEWEB)

Lindermeir, E.; Haschberger, P.; Tank, V. [Deutsche Forschungsanstalt fuer Luft- und Raumfahrt e.V. (DLR), Wessling (Germany). Inst. fuer Optoelektronik

1997-12-31

A non-intrusive method is used to determine the emission indices of a research aircraft`s engine in-flight. The principle is based on the Fourier Transform Infrared Spectrometer MIROR which was specifically designed and built for operation aboard aircrafts. This device measures the spectrum of the infrared radiation emitted by the hot exhaust gas under cruise conditions. From these spectra mixing ratios and emission indices can be derived. An extension to previously applied evaluation schemes is proposed: Whereas formerly the plume was assumed a homogeneous layer of gas, temperature and concentration profiles are now introduced to the evaluation procedure. (author) 5 refs.

[Investigation of typical melamine urinary stones using infrared spectra].

Science.gov (United States)

Si, Min-Zhen; Li, Qing-Yun; Liu, Ren-Ming; Kang, Yi-Pu; Wang, Kun-Hua; Zhang, Zhi-Guo

2010-02-01

A typical melamine kidney stone confirmed by some medicine expert was collected from the first people's hospital of Yunnan. The kidney stone was adequately determined by PE corporation spectra 100(with resolution of 1 cm(-1)). The stone samples for FTIR analysis were prepared using the KBr pellet technique, where 2 mg of the pretreated stone powder was mixed with 200 mg of analytical grade KBr using an agate pestle and mortar. The digital spectrum was then scanned in the mid-infrared region from 4 000 to 400 cm(-1) at room temperature. The appearing bands between 4 000 and 2 000 cm(-1) were 3 487, 3 325, 3 162 and 2 788 cm(-1), those between 1 700 and 1 000 cm(-1) were 1 694, 1 555, 1 383, 1 340, 1 189 and 1 122 cm(-1), and those between 1 000 and 400 cm(-1) were 993, 782, 748, 709, 624, 585, 565 and 476 cm(-1). It was found that the main constituent of calculi showed few comparability with cat kidney stone, which was from cats that died after consuming the contaminated food, and confirmed that these deposits were primarily composed of melamine and cyanuric acid compared to the IR spectra of calculi in literature. It was also found that the main constituent of calculi showed few comparability with popular kidney stone by comparison with the IR spectra of calculi in literature. The spectrum of calculi was 50% respectively similar with melamine and uric acid as compared with the IR spectrum. It was found that the main constituent of calculi was melamine itself and uric acid as compared with the IR spectra of calculi and melamine: (1 : 1), because the spectrum of calculi was 83. 3% similar to melamine and uric acid (1 : 1). The appearing bands of melamine and uric acid (1 : 1) between 4 000 and 2 000 cm(-1) were 3 469, 3 419, 3 333, 3 132, 3 026, 2 827 cm(-1), those between 1 700 and 1 000 cm(-1) were 1 696, 1 656, 1 555, 1 489, 1 439, 1 350, 1 311, 1 198, 1 124 and 1 028 cm(-1), and those between 1 000 and 400 cm(-1) were 993, 878, 814, 784, 745, 708, 619, 577 and

IRAS low-resolution spectra of galaxies

International Nuclear Information System (INIS)

Cohen, M.; Volk, K.

1989-01-01

The spectra of external galaxies are selected and extracted from the IRAS LRS database. Twenty-one objects present viable spectra. One is a peculiar star-forming E-S0 galaxy. The remainder are all starburst or H II region galaxies. Their average spectrum demonstrates the importance of the PAH emission bands in the 8-23-micron region and reinforces the conclusion reached from ground-based spectra, that there is a strong correlation between the PAH bands and the starburst or H II region character of a galaxy. 32 refs

Massive Young Stellar Objects in the Galactic Center. 1; Spectroscopic Identification from Spitzer/IRS Observations

Science.gov (United States)

An, Deokkeun; Ramirez, Solange V.; Sellgren, Kris; Arendt, Richard G.; Boogert, A. C. Adwin; Robitaille, Thomas P.; Schultheis, Mathias; Cotera, Angela S.; Smith, Howard A.; Stolovy, Susan R.

2011-01-01

We present results from our spectroscopic study, using the Infrared Spectrograph (IRS) onboard the Spitzer Space Telescope, designed to identify massive young stellar objects (YSOs) in the Galactic Center (GC). Our sample of 107 YSO candidates was selected based on IRAC colors from the high spatial resolution, high sensitivity Spitzer/IRAC images in the Central Molecular Zone (CMZ), which spans the central approximately 300 pc region of the Milky Way Galaxy. We obtained IRS spectra over 5 micron to 35 micron using both high- and low-resolution IRS modules. We spectroscopically identify massive YSOs by the presence of a 15.4 micron shoulder on the absorption profile of 15 micron CO2 ice, suggestive of CO2 ice mixed with CH30H ice on grains. This 15.4 micron shoulder is clearly observed in 16 sources and possibly observed in an additional 19 sources. We show that 9 massive YSOs also reveal molecular gas-phase absorption from C02, C2H2, and/or HCN, which traces warm and dense gas in YSOs. Our results provide the first spectroscopic census of the massive YSO population in the GC. We fit YSO models to the observed spectral energy distributions and find YSO masses of 8 - 23 solar Mass, which generally agree with the masses derived from observed radio continuum emission. We find that about 50% of photometrically identified YSOs are confirmed with our spectroscopic study. This implies a preliminary star formation rate of approximately 0.07 solar mass/yr at the GC.

SPATIAL VARIATIONS OF PAH PROPERTIES IN M17SW REVEALED BY SPITZER /IRS SPECTRAL MAPPING

Energy Technology Data Exchange (ETDEWEB)

Yamagishi, M. [Institute of Space and Astronautical Science, Japan Aerospace Exploration Agency, Chuo-ku, Sagamihara 252-5210 (Japan); Kaneda, H.; Ishihara, D.; Oyabu, S.; Suzuki, T.; Nishimura, A.; Kohno, M. [Graduate School of Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8602 (Japan); Onaka, T.; Ohashi, S. [Graduate School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan); Nagayama, T.; Matsuo, M. [Graduate School of Science and Engineering, Kagoshima University, 1-21-35 Korimoto, Kagoshima 890-0065 (Japan); Umemoto, T.; Minamidani, T.; Fujita, S. [Nobeyama Radio Observatory, National Astronomical Observatory of Japan (NAOJ), National Institutes of Natural Sciences (NINS), 462-2, Nobeyama, Minamimaki, Minamisaku, Nagano 384-1305 (Japan); Tsuda, Y., E-mail: yamagish@ir.isas.jaxa.jp [Graduate School of Science and Engineering, Meisei University, 2-1-1 Hodokubo, Hino, Tokyo 191-0042 (Japan)

2016-12-20

We present Spitzer /IRS mid-infrared spectral maps of the Galactic star-forming region M17 as well as IRSF/SIRIUS Br γ and Nobeyama 45 m/FOREST {sup 13}CO ( J = 1–0) maps. The spectra show prominent features due to polycyclic aromatic hydrocarbons (PAHs) at wavelengths of 6.2, 7.7, 8.6, 11.3, 12.0, 12.7, 13.5, and 14.2  μ m. We find that the PAH emission features are bright in the region between the H ii region traced by Br γ and the molecular cloud traced by {sup 13}CO, supporting that the PAH emission originates mostly from photo-dissociation regions. Based on the spatially resolved Spitzer /IRS maps, we examine spatial variations of the PAH properties in detail. As a result, we find that the interband ratio of PAH 7.7  μ m/PAH 11.3  μ m varies locally near M17SW, but rather independently of the distance from the OB stars in M17, suggesting that the degree of PAH ionization is mainly controlled by local conditions rather than the global UV environments determined by the OB stars in M17. We also find that the interband ratios of the PAH 12.0  μ m, 12.7  μ m, 13.5  μ m, and 14.2  μ m features to the PAH 11.3  μ m feature are high near the M17 center, which suggests structural changes of PAHs through processing due to intense UV radiation, producing abundant edgy irregular PAHs near the M17 center.

Attenuated total reflection design for in situ FT-IR spectroelectrochemical studies

International Nuclear Information System (INIS)

Visser, Hendrik; Curtright, Aimee E.; McCusker, James K.; Sauer, Kenneth

2000-01-01

A versatile spectroelectrochemical apparatus is introduced to study the changes in IR spectra of organic and inorganic compounds upon oxidation or reduction. The design is based on an attenuated total reflection (ATR) device, which permits the study of a wide spectral range of 16,700 cm-1 (600 nm) - 250 cm-1 with a small opaque region of 2250 - 1900 cm-1. In addition, an IR data collection protocol is introduced to deal with electrochemically non-reversible background signals. This method is tested with ferrocene in acetonitrile, producing results that agree with those in the literature

Quantum-chemical, NMR, FT IR, and ESI MS studies of complexes of colchicine with Zn(II).

Science.gov (United States)

Jankowski, Wojciech; Kurek, Joanna; Barczyński, Piotr; Hoffmann, Marcin

2017-04-01

Colchicine is a tropolone alkaloid from Colchicinum autumnale. It shows antifibrotic, antimitotic, and anti-inflammatory activities, and is used to treat gout and Mediterranean fever. In this work, complexes of colchicine with zinc(II) nitrate were synthesized and investigated using DFT, 1 H and 13 C NMR, FT IR, and ESI MS. The counterpoise-corrected and uncorrected interaction energies of these complexes were calculated. We also calculated their 1 H, 13 C NMR, and IR spectra and compared them with the corresponding experimentally obtained data. According to the ESI MS mass spectra, colchicine forms stable complexes with zinc(II) nitrate that have various stoichiometries: 2:1, 1:1:1, and 2:1:1 with respect to colchichine, Zn(II), and nitrate ion. All of the complexes were investigated using the quantum theory of atoms in molecules (QTAIM). The calculated and the measured spectra showed differences before and after the complexation process. Calculated electron densities and bond critical points indicated the presence of bonds between the ligands and the central cation in the investigated complexes that satisfied the quantum theory of atoms in molecules. Graphical Abstract DFT, NMR, FT IR, ESI MS, QTAIM and puckering studies of complexes of colchicine with Zn(II).

The nature of hydrogen-bonding interactions in nonsteroidal anti-inflammatory drugs revealed by polarized IR spectroscopy

Science.gov (United States)

Hachuła, Barbara

2018-01-01

The influence of hydrogen-bonding interactions in the solid phase on the IR spectroscopic pattern of the νOsbnd H band of nonsteroidal anti-inflammatory drugs (NSAIDs) was studied experimentally by IR spectroscopy with the use of polarized light at two temperatures (293 K and 77 K) and in isotopic dilution. The neat and deuterated crystals of (S)-naproxen ((S)-NPX), (R)-flurbiprofen ((R)-FBP), (RS)-flurbiprofen ((RS)-FBP) and (RS)-ketoprofen ((RS)-KTP) were obtained by melt crystallization between the two squeezed CaF2 plates. The vibrational spectra of selected α-aryl propionic acid derivatives (2APAs) reflected the characteristics of their hydrogen-bond networks, i.e., 2APAs were characterized by the chain ((S)-NPX, (R)-FBP) and by dimeric ((RS)-FBP, (RS)-KTP) arrangement of hydrogen bonds in the crystal lattice. Spectroscopic results showed that the interchain (through-space) exciton coupling, between two laterally-spaced hydrogen bonds, dominates in the crystals of four NSAIDs. The same exciton coupled hydrogen bonds were also responsible for the H/D isotopic recognition mechanism in the crystalline spectra of deuterated 2APAs. The presented spectral results may help to predict the hydrogen bond motifs in the crystalline NSAIDs, which structures are not yet known, based on their IR spectra of hydrogen bond in the crystals.

Preparation and Characterization of cis- and trans-[Ir(tn)2Cl2]CF3SO3 and of [Ir(tn)3]Cl3 (tn=propane-1,3-diamine)

DEFF Research Database (Denmark)

Brorson, Michael; Galsbøl, Frode; Simonsen, Kim

1998-01-01

for the preparation of [Rh(tn)3]Cl3 in quantitative yield from Rh(thtp)3Cl3 is also given. The complexes were characterized by 1H and 13C NMR and by UV/VIS spectroscopy. The conformation of the six-membered chelate rings of [Ir(tn)3]3+ in the solid state was determined by single-crystal X-ray diffraction of [Ir(tn)3......Procedures are given for the preparation and isolation of cis- and trans-[Ir(tn)2Cl2]CF3SO3 and of [Ir(tn)3]Cl3, (tn=propane-1,3-diamine). The compounds were prepared by the use of Ir(thtp)3Cl3 (thtp=tetrahydrothiophene) as starting material, using either DMSO or neat tn as solvent. A procedure......] [Co(CN)6] x 5H2O. The three chelate rings all adopt the energetically favoured chair conformation; however, the overall idealized symmetry is C1. A comparative ligand field analysis, based on Gaussian resolution of the solution UV/VIS spectra for a number of homoleptic [M(N6)]3+ (M=CoIII, RhIII, Ir...

Coronal magnetic fields inferred from IR wavelength and comparison with EUV observations

Directory of Open Access Journals (Sweden)

Y. Liu

2009-07-01

Full Text Available Spectropolarimetry using IR wavelength of 1075 nm has been proved to be a powerful tool for directly mapping solar coronal magnetic fields including transverse component directions and line-of-sight component intensities. Solar tomography, or stereoscopy based on EUV observations, can supply 3-D information for some magnetic field lines in bright EUV loops. In a previous paper \\citep{liu08} the locations of the IR emission sources in the 3-D coordinate system were inferred from the comparison between the polarization data and the potential-field-source-surface (PFSS model, for one of five west limb regions in the corona (Lin et al., 2004. The paper shows that the region with the loop system in the active region over the photospheric area with strong magnetic field intensity is the region with a dominant contribution to the observed Stokes signals. So, the inversion of the measured Stokes parameters could be done assuming that most of the signals come from a relatively thin layer over the area with a large photospheric magnetic field strength. Here, the five limb coronal regions are studied together in order to study the spatial correlation between the bright EUV loop features and the inferred IR emission sources. It is found that, for the coronal regions above the stronger photospheric magnetic fields, the locations of the IR emission sources are closer to or more consistent with the bright EUV loop locations than those above weaker photospheric fields. This result suggests that the structures of the coronal magnetic fields observed at IR and EUV wavelengths may be different when weak magnetic fields present there.

Dynamics of hot spots in the DPF-78 plasma focus from x-ray spectra and REB emission

International Nuclear Information System (INIS)

Schmidt, H.; Wang, X.X.

1995-01-01

The X-ray emission from hot spots in the plasma focus DPF-78 was investigated with the help of two X-ray quartz crystal spectrometers of the Johann type and a 4 fold magnifying X-ray pinhole camera. In the experiments the working gas was chosen to be 300 Pa deuterium with 20 Pa argon admixture. X-ray spectra in the wavelength range from 3.55 angstrom to 4.0 angstrom, including H-like and He-like Argon lines, were recorded on Kodak DEF-2 film. From the spatially resolved spectra recorded side-on, a relative spectral shift between different hot spots of the same shot was often observed. The shift could be attributed to the Doppler shift. From spectral characteristics such as intensities and FWHM of Ar resonant and intercombination lines electron densities of up to 3 x 10 27 m -3 were determined. Radial dimensions of the hot spots ranging from about 140 microm to 300 microm were found from pinhole pictures applying the penumbra method. Usually two pulses of relativistic electron beams were observed using Cherenkov detectors in a magnetic spectrometer. The energy of the first pulse, which was emitted at the time of maximum compression, was higher than that of the second pulse. The measured FWHM of the REB pulses ranges from 3 ns to about 10 ns. The characteristics of the time-integrated X-ray spectra and the time resolved REB spectra and their dependence on the composition of the filling gas are discussed

Ice contamination on satellite IR sensors: the MIPAS case

Science.gov (United States)

Niro, F.; Fehr, T.; Kleinert, A.; Laur, H.; Lecomte, P.; Perron, G.

2009-04-01

MIPAS on board the ENVISAT platform is a Michelson Interferometer measuring the atmospheric limb emission in the mid-infrared (IR), from 4.15 µm to 14.5 µm [1]. The calibrated MIPAS measurements are radiance spectra as a function of wavenumber. The radiometric and spectral calibrations of the raw data are part of the Level 1 processing in the Ground Segment [2]. The accuracy of the radiometric calibration is essential in order to ensure precise temperature and trace gas retrieval in the Level 2 processing. This calibration process requires a set of cold space measurements and a series of measurements of a black body source to determine the radiometric gain function and to correct for instrument self-emission. The deep space measurements are repeated every four limb scanning sequences with the purpose of compensating the variation of instrument's temperature along the orbit. The radiometric gain function is updated every week to correct for a degraded transmission at the detector due to ice contamination. The ice contamination leads to a decrease of the signal, mainly due to ice absorption of the incoming IR radiation. This paper presents an analysis of the effect of ice contamination during the MIPAS mission; in particular we will study its impact on the radiometric accuracy and on the Level 2 retrieval precision. We will highlight the importance of the ice monitoring for the MIPAS mission and we will show that this type of monitoring allows improving the stability and the overall performances of the MIPAS instrument. The effect of ice in other ENVISAT instruments will be also mentioned (e.g., AATSR). The lessons learned during the mission about ice contamination are very important, especially for IR sensors that are the most affected by this type of problem. These lessons will be useful in order to improve the in-flight operations of present and future satellite missions. [1] H. Fischer, M. Birk, C. Blom, B. Carli, M. Carlotti, T. von Clarmann, L. Delbouille, A

Vibration and Fluorescence Spectra of Porphyrin- CoredBis(methylol-propionic Acid Dendrimers

Directory of Open Access Journals (Sweden)

Boris Minaev

2009-03-01

Full Text Available Bis-MPA dendron-coated free-base tetraphenylporphyrin and zinc-tetraphenyl-porphyrin (TPPH2 and TPPZn were studied in comparison with simple porphyrins (H2P, ZnP by theoretical simulation of their infrared, Raman and electronic absorption spectra, as well as fluorescense emission. Infrared and fluorescence spectra of the dendrimers were measured and interpreted along with time-resolved measurements of the fluorescence. The 0-1 emission band of the dendron substituted TPPZn was found to experience a "heavy substitution"-effect. The 0-1 vibronic emission signal is associated with a longer decay time (approx. 7 - 8 ns than the 0-0 emission (approx. 1 - 1.5 ns. The former contributed with more relative emission yield for larger dendron substituents, in agreement with the appearance of steady-state emission spectra showing increased contribution from the 0-1 vibronic fluorescence band at 650 nm. No such substitution effect was observed in the electronic or vibrational spectra of the substituted free-base variant, TPPH2. Vibration spectra of the parent porphyrins (H2P, ZnP, TPPH2 and TPPZn were calculated by density functional theory (DFT using the B3LYP/6-31G** approximation and a detailed analysis of the most active vibration modes was made based on both literature and our own experimental data. Based on the results of theoretical calculations the wide vibronic bands in the visible region were assigned. The vibronic structure also gave a qualitative interpretation of bands in the electronic absorption spectra as well as in fluorescence emission depending on the size of dendrimer substitution. From the results of time-dependent DFT calculations it is suggested that the TPPZn-cored dendrimers indicate strong vibronic interaction and increased Jahn-Teller distortion of the prophyrin core for larger dendrimer generations. Specifically, this leads to the entirely different behaviour of the emission spectra upon substitution of the TPPH2 and TPPZn

Temperature-dependent absorption cross-section measurements of 1-butene (1-C4H8) in VUV and IR

KAUST Repository

Es-sebbar, Et-touhami

2013-01-01

Vacuum ultraviolet (VUV) and infrared (IR) absorption cross-section measurements of 1-butene (1-C4H8; CH2=CHCH2CH3; Butylene) are reported over the temperature range of 296-529K. The VUV measurements are performed between 115 and 205nm using synchrotron radiation as a tunable VUV light source. Fourier Transform Infrared (FTIR) spectroscopy is employed to measure absorption cross-section and band strengths in the IR region between 1.54 and 25μm (~6500-400cm-1). The measured room-temperature VUV and IR absorption cross-sections are compared with available literature data and are found to be in good agreement. The oscillator strength for the electronic transition (A1A\\'→X1A\\') around 150-205nm is determined to be 0.32±0.01.The gas temperature has a strong effect on both VUV and IR spectra. Measurements made in the VUV region show that the peak value of the band cross-section decreases and the background continuum increases with increasing gas temperature. This behavior is due to a change in the rotational and vibrational population distribution of 1-butene molecule. Similar changes in rotational population are observed in the IR spectra. Moreover, variation of the IR spectra with temperature is used to measure the enthalpy difference between syn and skew conformations of 1-butene and is found to be 0.24±0.03. kcal/mol, which is in excellent agreement with values reported in the literature. The measurements reported in this work will provide the much-needed spectroscopic information for the development of high-temperature quantitative diagnostics in combustion applications and validation of atmospheric chemistry models of extra-solar planets. © 2012 Elsevier Ltd.

Polar phonons in β-Ga2O3 studied by IR reflectance spectroscopy and first-principle calculations

Science.gov (United States)

Azuhata, Takashi; Shimada, Kazuhiro

2017-08-01

IR reflectance spectra of β-Ga2O3 are measured in the range from 400 to 1100 cm-1 using the (\\bar{2}01) and (010) planes for pure transverse Au- and Bu-mode phonons, respectively. The spectra measured using the (010) plane depend remarkably on the polarization direction of the incident light because of the monoclinic symmetry. Reflectance spectra simulated using parameters obtained from first-principle calculations are in good agreement with the experimental spectra. By adjusting the calculated phonon parameters so as to reproduce the experimental spectra, the polar phonon parameters were determined for six modes above 400 cm-1.

Preparation and infrared spectra of differently deuterated tetramethyl-derivatives of the IV. main group

International Nuclear Information System (INIS)

Biedermann, S.

1972-01-01

19 different deuterated tetramethyl derivates of the type (CH 3 )sub(4-n)M(CH 3 )sub(n) of C, Si, Ge, Sn and Pb were prepared. Gas cuvettes with polyethylene, NaCl and KBr windows were used to absorb the infra-red spectra, the IR equipment Beckman IR 11 and IR 12 were used. The infra-red spectra of the above mentioned compounds were indicated from 33 to 4,000 cm -1 , the ground, upper and combination vibrations assigned, the PR separations of the partly well resolved rotation-vibration outlines determined and were compared with the calculated PR separations. The revision of the correlations performed by Graham for γsub(s)CH 3 and γsub(as)CH 3 in the race of vibration F 2 with Sn(CH 3 ) 4 and Pb(CH 3 ) 4 and the proposed one with C(CH 3 ) 4 , Si(CH 3 ) 4 and Ge(CH 3 ) 4 could be disproved by the new experimental results. (FW) [de

Vibrational infrared and Raman spectra of polypeptides: Fragments-in-fragments within molecular tailoring approach

Energy Technology Data Exchange (ETDEWEB)

Sahu, Nityananda; Gadre, Shridhar R., E-mail: gadre@iitk.ac.in [Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur 208 016 (India)

2016-03-21

The present work reports the calculation of vibrational infrared (IR) and Raman spectra of large molecular systems employing molecular tailoring approach (MTA). Further, it extends the grafting procedure for the accurate evaluation of IR and Raman spectra of large molecular systems, employing a new methodology termed as Fragments-in-Fragments (FIF), within MTA. Unlike the previous MTA-based studies, the accurate estimation of the requisite molecular properties is achieved without performing any full calculations (FC). The basic idea of the grafting procedure is implemented by invoking the nearly basis-set-independent nature of the MTA-based error vis-à-vis the respective FCs. FIF has been tested out for the estimation of the above molecular properties for three isomers, viz., β-strand, 3{sub 10}- and α-helix of acetyl(alanine){sub n}NH{sub 2} (n = 10, 15) polypeptides, three conformers of doubly protonated gramicidin S decapeptide and trpzip2 protein (PDB id: 1LE1), respectively, employing BP86/TZVP, M06/6-311G**, and M05-2X/6-31G** levels of theory. For most of the cases, a maximum difference of 3 cm{sup −1} is achieved between the grafted-MTA frequencies and the corresponding FC values. Further, a comparison of the BP86/TZVP level IR and Raman spectra of α-helical (alanine){sub 20} and its N-deuterated derivative shows an excellent agreement with the existing experimental spectra. In view of the requirement of only MTA-based calculations and the ability of FIF to work at any level of theory, the current methodology provides a cost-effective solution for obtaining accurate spectra of large molecular systems.

THE INFRARED SPECTRA OF VERY LARGE IRREGULAR POLYCYCLIC AROMATIC HYDROCARBONS (PAHs): OBSERVATIONAL PROBES OF ASTRONOMICAL PAH GEOMETRY, SIZE, AND CHARGE

International Nuclear Information System (INIS)

Bauschlicher, Charles W.; Peeters, Els; Allamandola, Louis J.

2009-01-01

The mid-infrared (IR) spectra of six large, irregular polycyclic aromatic hydrocarbons (PAHs) with formulae (C 84 H 24 -C 120 H 36 ) have been computed using density functional theory (DFT). Trends in the dominant band positions and intensities are compared to those of large, compact PAHs as a function of geometry, size, and charge. Irregular edge moieties that are common in terrestrial PAHs, such as bay regions and rings with quartet hydrogens, are shown to be uncommon in astronomical PAHs. As for all PAHs comprised solely of C and H reported to date, mid-IR emission from irregular PAHs fails to produce a strong CC str band at 6.2 μm, the position characteristic of the important, class A astronomical PAH spectra. Earlier studies showed that inclusion of nitrogen within a PAH shifts this to 6.2 μm for PAH cations. Here we show that this band shifts to 6.3 μm in nitrogenated PAH anions, close to the position of the CC stretch in class B astronomical PAH spectra. Thus, nitrogenated PAHs may be important in all sources and the peak position of the CC stretch near 6.2 μm appears to directly reflect the PAH cation to anion ratio. Large irregular PAHs exhibit features at 7.8 μm but lack them near 8.6 μm. Hence, the 7.7 μm astronomical feature is produced by a mixture of small and large PAHs while the 8.6 μm band can only be produced by large compact PAHs. As with the CC str , the position and profile of these bands reflect the PAH cation to anion ratio.

Differentiation of Leishmania species by FT-IR spectroscopy

Science.gov (United States)

Aguiar, Josafá C.; Mittmann, Josane; Ferreira, Isabelle; Ferreira-Strixino, Juliana; Raniero, Leandro

2015-05-01

Leishmaniasis is a parasitic infectious disease caused by protozoa that belong to the genus Leishmania. It is transmitted by the bite of an infected female Sand fly. The disease is endemic in 88 countries Desjeux (2001) [1] (16 developed countries and 72 developing countries) on four continents. In Brazil, epidemiological data show the disease is present in all Brazilian regions, with the highest incidences in the North and Northeast. There are several methods used to diagnose leishmaniasis, but these procedures have many limitations, are time consuming, have low sensitivity, and are expensive. In this context, Fourier Transform Infrared Spectroscopy (FT-IR) analysis has the potential to provide rapid results and may be adapted for a clinical test with high sensitivity and specificity. In this work, FT-IR was used as a tool to investigate the promastigotes of Leishmaniaamazonensis, Leishmaniachagasi, and Leishmaniamajor species. The spectra were analyzed by cluster analysis and deconvolution procedure base on spectra second derivatives. Results: cluster analysis found four specific regions that are able to identify the Leishmania species. The dendrogram representation clearly indicates the heterogeneity among Leishmania species. The band deconvolution done by the curve fitting in these regions quantitatively differentiated the polysaccharides, amide III, phospholipids, proteins, and nucleic acids. L. chagasi and L. major showed a greater biochemistry similarity and have three bands that were not registered in L. amazonensis. The L. amazonensis presented three specific bands that were not recorded in the other two species. It is evident that the FT-IR method is an indispensable tool to discriminate these parasites. The high sensitivity and specificity of this technique opens up the possibilities for further studies about characterization of other microorganisms.

Impaired Insulin Signaling is Associated with Hepatic Mitochondrial Dysfunction in IR+/−-IRS-1+/− Double Heterozygous (IR-IRS1dh Mice

Directory of Open Access Journals (Sweden)

Andras Franko

2017-05-01

Full Text Available Mitochondria play a pivotal role in energy metabolism, but whether insulin signaling per se could regulate mitochondrial function has not been identified yet. To investigate whether mitochondrial function is regulated by insulin signaling, we analyzed muscle and liver of insulin receptor (IR+/−-insulin receptor substrate-1 (IRS-1+/− double heterozygous (IR-IRS1dh mice, a well described model for insulin resistance. IR-IRS1dh mice were studied at the age of 6 and 12 months and glucose metabolism was determined by glucose and insulin tolerance tests. Mitochondrial enzyme activities, oxygen consumption, and membrane potential were assessed using spectrophotometric, respirometric, and proton motive force analysis, respectively. IR-IRS1dh mice showed elevated serum insulin levels. Hepatic mitochondrial oxygen consumption was reduced in IR-IRS1dh animals at 12 months of age. Furthermore, 6-month-old IR-IRS1dh mice demonstrated enhanced mitochondrial respiration in skeletal muscle, but a tendency of impaired glucose tolerance. On the other hand, 12-month-old IR-IRS1dh mice showed improved glucose tolerance, but normal muscle mitochondrial function. Our data revealed that deficiency in IR/IRS-1 resulted in normal or even elevated skeletal muscle, but impaired hepatic mitochondrial function, suggesting a direct cross-talk between insulin signaling and mitochondria in the liver.

IDENTIFICATION OF SOME COMPOSITE MEDICINAL DRUGS CONTAINING PARACETAMOL, WITH IR-SPECTROMETRY METHOD

Directory of Open Access Journals (Sweden)

A. S. Saushkina

2017-01-01

Full Text Available A serious threat to the health of the population is falsified medicines. In a number of cases, they are identified in the process of incoming quality control for compliancewith the requirements of regulatory documents for indicators “Description”, “Packaging”, “Marking”. However, in order to identify sophisticated counterfeits, only a visual assessment of the drug is not enough. Purpose screening evaluation of potentiallycounterfeited or poor-quality drugs using the IR spectrometry along the total spectrum.Materials and methods. The objects of research were available in freely availablecommercially available tablets produced by domestic and foreign manufacturers“Paracetamol Extratab”, “Solpadein fast”, “Citrapac”, “Citramon P”, “Ascofen-P”,  corresponding to the requirements of the current regulatory documents. The studies were carried out on a Fourier-Spectrophotometer infrared “FSM 1201”. Results and discussion. On the example of the tablets “Citramon P”, “Ascophen-P”, “Citrapac”, “Paracetamol Extratab”, “Solpadein Fast” the possibility of using the total IR spectra as a primary screening index of authenticity is shown. It was established that the total IR spectra of medicines of similar composition reflect the similarity of serial samples of the products ofone manufacturer and the difference in serial samples of products of different manufacturers.

Synchrotron far-IR RAIRS studies of interfaces created by polyfunctional organic molecules at defined metal surfaces

International Nuclear Information System (INIS)

Raval, R.; Williams, J.; Roberts, A.J.; Nunney, T.S.; Surman, M.

1998-01-01

Far-IR Reflection Absorption Infrared Spectroscopy (RAIRS) has been used to probe sub monolayers and multilayers of polyfunctional organic ad layers deposited under clean controlled conditions on small-area single-crystal surfaces, using the newly commissioned Daresbury 13.3 far-IR synchrotron beamline. It's shown that the current performance of the beamline allows to monitor fractions of monolayers of formate species on Cu(110), formed at 300 K from the deprotonation of formic acid. Two distinct vCu-O vibrations are observed for coverages up to 0.25 monolayer. The paper attributes the two bands to at least two chemically distinct species, each possessing a local site symmetry of C 2v and bonded to the metal surface via the two oxygen atoms. The two types of formate species are thought to arise from local density fluctuations in formate coverage across the ad layer which leads to local changes in the Cu-O bond. In additions, it's reported far-IR RAIRS spectra of bio molecule/metal interfaces created by depositing thin films (3-10 layers) of the chiral amino-acid, L-methionine, on Cu(110) at 300 K. The multilayer spectra closely resemble the far-IR spectra obtained from crystalline L-methionine, suggesting that the thin layer consists of the zwitterionic species. These thin bio films are stable on the surface to >330 K. No growth of metal-ligand vibrations in the multilayer phase is observed, demonstrating that corrosive chemisorption processes that create Cu-methionine complexes in the multilayer by leaching of surface Cu atoms do not occur in these conditions

Exploration of the Infrared Sensitivity for a ZnSe Electrode of an IR Image Converter

Science.gov (United States)

Kurt, H. Hilal

2018-05-01

Significant improvement has been carried out in the field of the II-VI group semiconductor device technology. Semiconductors based on the II-VI group are attractive due to their alternative uses for thermal imaging systems and photonic applications. This study focuses on experimental work on the optical, electrical and structural characterization of an infrared (IR) photodetector zinc selenide (ZnSe). In addition, the IR sensitivity of the ZnSe has primarily been investigated by exploiting the IR responses of the material for various gas pressures, p, and interelectrode distances, d, in the IR converter. The experimental findings include the results of plasma current and plasma discharge emission under various illumination conditions in the IR region. The electron density distributions inside the gas discharge gap have also been simulated in two-dimensional media. Experimentally, the current-voltage, current-time, and discharge light emission plots are produced for a wide experimental parameter range. Consequently, the structural and optical properties have been studied through atomic force microscopy and Fourier-transform infrared spectroscopy techniques to obtain a comprehensive knowledge of the material.

Combined IR-Raman vs vibrational sum-frequency heterospectral correlation spectroscopy

Science.gov (United States)

Roy, Sandra; Beutier, Clémentine; Hore, Dennis K.

2018-06-01

Vibrational sum-frequency generation spectroscopy is a valuable probe of surface structure, particularly when the same molecules are present in one of the adjacent bulk solid or solution phases. As a result of the non-centrosymmetric requirement of SFG, the signal generated is a marker of the extent to which the molecules are ordered in an arrangement that breaks the up-down symmetry at the surface. In cases where the accompanying changes in the bulk are of interest in understanding and interpreting the surface structure, simultaneous analysis of the bulk IR absorption or bulk Raman scattering is helpful, and may be used in heterospectral surface-bulk two-dimensional correlation. We demonstrate that, in such cases, generating a new type of bulk spectrum that combines the IR and Raman amplitudes is a better candidate than the individual IR and Raman spectra for the purpose of correlation with the SFG signal.

Using Molecular Modeling in Teaching Group Theory Analysis of the Infrared Spectra of Organometallic Compounds

Science.gov (United States)

Wang, Lihua

2012-01-01

A new method is introduced for teaching group theory analysis of the infrared spectra of organometallic compounds using molecular modeling. The main focus of this method is to enhance student understanding of the symmetry properties of vibrational modes and of the group theory analysis of infrared (IR) spectra by using visual aids provided by…

Bidimensional characterization of the emission spectra in a direct current atmospheric pressure glow discharge

Energy Technology Data Exchange (ETDEWEB)

Orejas, Jaime [University of Oviedo, Department of Physics, C/ Gonzazlez Quiros S/N, Mieres (Spain); Pisonero, Jorge, E-mail: pisonerojorge@uniovi.es [University of Oviedo, Department of Physics, C/ Gonzazlez Quiros S/N, Mieres (Spain); Bordel, Nerea [University of Oviedo, Department of Physics, C/ Gonzazlez Quiros S/N, Mieres (Spain); Nelis, Thomas [Bern University of Applied Sciences, Quellgasse 21, 2501 Bienne (Switzerland); Guillot, Philippe [DPHE, CUFR J. F. Champollion, Universite de Toulouse, Place de Verdun, Albi (France); Sanz-Medel, Alfredo, E-mail: asm@uniovi.es [University of Oviedo, Department of Physical and Analytical Chemistry, C/ Julian Claveria 8, Oviedo (Spain)

2012-10-15

An in-house atmospheric pressure glow discharge source, designed to be used as ionization/desorption source for ambient mass spectrometry, has been electrically characterized, and its optical emission spectra evaluated in detail. Electrical characterization showed that the plasma regime can vary from glow discharge to arc discharge depending on operating conditions (i.e. He flow rate and inter electrode distance). Furthermore, bidimensional images of the optical emission of some plasma species using filters as wavelength selectors, were registered from inside and outside the discharge chamber (inner region and afterglow region respectively), showing the spatial distribution of excited species (i.e. He*, N{sub 2}{sup +} and O*). These distribution patterns are useful to study the chemistry of the discharge plasma, since different production pathways and different excitation energies affect the presence of these species in the plasma regions. - Highlights: Black-Right-Pointing-Pointer An in-house APGD is characterized through electrical and OES measurements. Black-Right-Pointing-Pointer Interelectrode distance had more effect on electric regime than He flow rate. Black-Right-Pointing-Pointer Internal plume images showed differences on the production pathways for each species. Black-Right-Pointing-Pointer Higher interelectrode distances and He flow rates showed better afterglow conditions.

Influence of composition and roughness on the pigment mapping of paintings using mid-infrared fiberoptics reflectance spectroscopy (mid-IR FORS) and multivariate calibration.

Science.gov (United States)

Sessa, Clarimma; Bagán, Héctor; García, Jose Francisco

2014-10-01

Mid-infrared fiberoptics reflectance spectroscopy (mid-IR FORS) is a very interesting technique for artwork characterization purposes. However, the fact that the spectra obtained are a mixture of surface (specular) and volume (diffuse) reflection is a significant drawback. The physical and chemical features of the artwork surface may produce distortions in the spectra that hinder comparison with reference databases acquired in transmission mode. Several studies attempted to understand the influence of the different variables and propose procedures to improve the interpretation of the spectra. This article is focused on the application of mid-IR FORS and multivariate calibration to the analysis of easel paintings. The objectives are the evaluation of the influence of the surface roughness on the spectra, the influence of the matrix composition for the classification of unknown spectra, and the capability of obtaining pigment composition mappings. A first evaluation of a fast procedure for spectra management and pigment discrimination is discussed. The results demonstrate the capability of multivariate methods, principal component analysis (PCA), and partial least squares discrimination analysis (PLS-DA), to model the distortions of the reflectance spectra and to delimitate and discriminate areas of uniform composition. The roughness of the painting surface is found to be an important factor affecting the shape and relative intensity of the spectra. A mapping of the major pigments of a painting is possible using mid-IR FORS and PLS-DA when the calibration set is a palette that includes the potential pigments present in the artwork mixed with the appropriate binder and that shows the different paint textures.

Effects of Space Weathering on Reflectance Spectra of Ureilites: First Studies