Search results for "SPECTRA"
showing 10 items of 3542 documents
Nonlinear optical spectra of conjugated polymers: Effect of long-range coulomb interactions
1993
Abstract Nonlinear optical spectra of conjugated polymers are theoretically studied in the Su-Schrieffer-Heeger model supplemented by long-range Coulomb interactions. Excitonic correlation for electron-hole excitations in explicitly taken into account by a standard method. Nonlinear susceptibilities χ (3) are calculated numerically with a standard sum-over-states method for finite chains (up to 1000 sites). Using moderate interaction strength, our calculations can reproduce many distinct features observed in the linear and nonlinear spectra (two-photon absorption, third-harmonic generation, and electroabsorption) of polydiacetylenes and some other polymers. Especially, a hump in the spectru…
Computer simulations of electron paramagnetic resonance spectra of P2O5Li2WO4Li2O glasses
1992
Abstract P2O5Li2WO4Li2O glasses have been synthesized and studied over a wide range of compositions. The glasses were characterized mainly by thermodifferential analysis and electron paramagnetic resonance (EPR). The EPR spectra are characterized by the presence of two signals with very different intensities, associated with the Wv (major signal) and Mov (minor signal) paramagnetic centres. The signals have been satisfactorily reproduced by computer simulation, assuming anisotropy in the g values as well as the hyperfine parameters and linewidths. EPR parameters have been extracted and indicate metallic ions located in environments close to square pyramidal.
CPMAS 13C NMR Characterization of Leaves and Litters from the Reafforestated Area of Mustigarufi in Sicily (Italy)
2010
Reafforestation is generally based on the planting of exotic fast growing tree species suitable for adapting to even harsh environments. Once the introduced plants ameliorate soil conditions, they can be progressively replaced by au- tochthonous plant species. Reafforestation is applied worldwide. However, only few studies on the effect of reafforesta- tion on lands from Mediterranean regions are available. This paper reports the characterization by cross polarization 13C NMR spectroscopy of fresh leaves and superficial litters from a reafforestated area in central Sicily (Italy). NMR assign- ment is attempted. A differentiation among the molecular systems within leaves and litters is also …
Heat-capacity and neutron-diffraction studies of HD monolayers physisorbed on graphite
1992
Abstract The phase diagram of HD monolayers physisorbed on graphite is studied in detail by using heat-capacity and neutron-diffraction measurements. The following features are observed: At low coverages the system forms a commensurate (C) (√3 × √3)R30° phase and at coverages near monolayer completion an incommensurate (IC) two-dimensional solid phase. The order-disorder transition of the C phase belongs to the three-state Potts universality class. The C-IC transition occurs via two intermediate phases, i.e., the α phase and a novel phase, which is interpreted as an α-IC coexistence region. Though the molecule HD is a strongly incoherent neutron scatterer, for the first time elastic neutron…
First Fourier-transform ion cyclotron resonance signals of very highly charged atomic ions
1994
We report on the first application of Fourier-transform ion cyclotron resonance mass spectrometry to the very highly charged ions produced in the high-energy electron beam ion trap (SuperEBIT) at the Lawrence Livermore National Laboratory. Initial results are described, and spectra are presented from ions as highly charged as Cs53+.
Application of the open-shell size-consistent self-consistent singles and doubles configuration interaction method to multielectronic transitions in …
2000
The size-consistent self-consistent matrix dressing method has been applied on an open-shell single-configuration reference state. Once the reference state is converged, several low-lying roots can be obtained for the dressed configuration interaction (CI) matrices of appropriate symmetry. The CI matrices were built with a complete-active-space singles and doubles CI method in order to deal properly with multiconfiguration excited states. The vertical ionization and ionization–excitation transitions are obtained from the difference to the closed shell ground-state energy of the neutral molecule. The method has been applied to NH+3 and N+2 using atomic natural orbital basis sets and state-av…
Electron impact mass spectra of chlorinated methyl propanoates
1982
The mass spectral fragmentations of all eleven chlorinated methyl propanoates have been studied. Deuterium labelling and metastable ion analysis were used to elucidate the fragmentation mechanism. The molecular ion peaks of all compounds are small, except methyl 3,3-dichloropanoate (38%). In most cases α-cleavage gives the base peak [COOCH3]+, and the loss of a chlorine atom from the molecular ion is characteristic of the 3-chloro, 3,3-dichloro and 3,3,3-trichloro compounds. Metastable ions showed the losses of small neutral molecules such as CH3OH, CH2CO, CO2 and CO from the [MCl]+ ion. α-Cleavage and the loss of Cl˙ gives an intense [MCOOCH3Cl]+˙ peak, which is the base peak in the spectr…
Characterization of functional groups of airborne particulate matter
2013
Particulate matter of organic combustibles burning consists of various hydrocarbons and radicals, which may cause harmful impact to human health. In this study solid particulate matter were collected on the filters from burning of various combustibles in a burning chamber and from atmosphere of city of Riga by dichotomous impactor. FTIR spectra were obtained before and after samples' treatment. Absorptions associated with aliphatic and aromatic hydrocarbons and alcohol functional groups were observed in the FTIR spectra. Free radicals of particulate matter were detected by electron paramagnetic resonance (EPR).
Structures and EPR spectra of binary sulfur–nitrogen radicals from DFT calculations
2007
Abstract The scattered electron paramagnetic resonance (EPR) spectroscopic data for binary sulfur–nitrogen (S,N) radicals have been compiled and critically assessed.Many of these are inorganic rings or cages.For each species, possible equilibrium structures in the gas phase and the EPR hyperfine coupling (hfc) constants have been calculated with DFT using the B3LYP functional and basis sets of triple-ζ (or better) quality.Good agreement is obtained between calculated and measured values for the well characterized [S3N2]+ , a planar π-radical for which the s-component of the orbitals is likely to be reasonably independent of minor geometrical changes between gas-phase and condensed-phase sta…
Phase transition kinetics and reorientational dynamics of the plastic crystal meta-carborane studied by deuteron NMR
2002
Meta-carborane shows an orientationally disordered, orthorhombic phase which transforms into an ordered monoclinic phase near 170 K and into a quasi-isotropic cubic phase near 280 K. From deuteron magnetization measurements both transitions are found to exhibit a thermal hysteresis and slow transformation kinetics. Furthermore, solid-echo NMR spectra and spin-lattice relaxation times are reported. These results indicate that in the orthorhombic phase the meta-carborane molecules perform a strongly anisotropic motion which is characterized by a temperature dependent amplitude.