Search results for "Spectral line"

Shallow-donor impurities in indium selenide investigated by means of far-infrared spectroscopy.

1992

Shallow impurities in n-type indium selenide (InSe) have been investigated by means of Fourier-transform spectroscopy in the far-infrared region. Three electric dipole transitions have been identified: 1s-2${\mathit{p}}_{\ifmmode\pm\else\textpm\fi{}}$, 1s-2${\mathit{p}}_{0}$, and 1s-3${\mathit{p}}_{\ifmmode\pm\else\textpm\fi{}}$, corresponding to electrons bound to native donors and tin-, silicon-, and chlorine-related donors, whose ionization energies (17.6, 18.1, 18.8, and 19 meV, respectively) have been determined through the Guerlach-Pollmann model. That model was also used to calculate the oscillator strengths of those dipole transitions, and then to estimate the shallow-donor concentr…

Intensities and electronic transition strengths of seven Te2 visible and i.r. band systems

1992

Abstract We present an experimental study of relative intensity distributions in the laser-flourescence spectra of the AO+u-XO+g, AO+u-X1g, AO+u-b1∑+g, A1-u-X1-g, BO+u-XO+g, BO+u-X1g, and BO+u-b1∑+g systems of the 130Te2 molecule. Effective internuclear potentials have been determined by applying the RKR-procedure and accounting for rovibronic interaction. Franck-Condon factors and r-centroids have been calculated and tabulated. By combining expiremental results and calculations, we obtain the dependence of the electronic transition strength on internuclear distance in the r-centroid approximation. Normalization over the lifetimes of the rovibronic levels of the excited electronic states en…

1997

On the basis of an extended series of monodisperse oligomers of the dialkoxy-substituted phenyleneethenylenes 1a–i the Eqs. (3) and (4) were conceived in order to determine the limiting values of the energies Ei and the wavelengths λi of the UV/vis absorption. The convergence of the Ei, and λi values with a growing number n of repeating units permits a precise prediction of the Ei,∞ and λi,∞ values of the corresponding polymer 1j as well as a statement about the overall effect of conjugation ΔEi and the effective conjugation length ECL. A great variety of different conjugated oligomers 2–14 can be evaluated by the same algorithm.

A comparison of neutron scattering studies and computer simulations of polymer melts

2000

Abstract Neutron scattering and computer simulations are powerful tools for studying structural and dynamical properties of condensed matter systems in general and of polymer melts in particular. When neutron scattering studies and quantitative atomistic molecular dynamics simulations of the same material are combined, synergy between the methods can result in exciting new insights into polymer melts not obtainable from either method separately. We present here an overview of our recent efforts to combine neutron scattering and atomistic simulations in the study of melt dynamics of polyethylene and polybutadiene. Looking at polymer segmental motion on a picosecond time scale, we show how at…

Zero-field NMR of urea : spin-topology engineering by chemical exchange

2021

Well-resolved and information-rich J-spectra are the foundation for chemical detection in zero-field NMR. However, even for relatively small molecules, spectra exhibit complexity, hindering the analysis. To address this problem, we investigate an example biomolecule with a complex J-coupling network─urea, a key metabolite in protein catabolism─and demonstrate ways of simplifying its zero-field spectra by modifying spin topology. This goal is achieved by controlling pH-dependent chemical exchange rates of 1H nuclei and varying the composition of the D2O/H2O mixture used as a solvent. Specifically, we demonstrate that by increasing the proton exchange rate in the [13C,15N2]-urea solution, the…

Atomistic Molecular Dynamics Simulations of the Static and Dynamic Properties of a Polyethylene Melt

1999

I will discuss in this work the atomistic modelling of polymer melts using Molecular Dynamics (MD) simulations. After a general introduction into the problems one faces in the computer simulation of polymers in general and the atomistic simulations in particular, I will present some recent work on the atomistic modelling of an — C 100 H 202 melt,i.e. short chain polyethylene (PE). The aim of this work is to establish a quantitatively validated atomistic model which then can be used in two directions. One direction is the generation of input for the calibration of parameters in coarse-grained models, which in turn can be used to simulate the polymer under investigation over a much broader te…

Effect of ramp size and sample spinning speed on CPMAS 13C NMR spectra of soil organic matter

2011

Abstract Cross polarization (CP) magic angle spinning (MAS) 13C NMR spectroscopy is a solid state NMR technique widely applied to study the chemical composition of natural organic matter. In high magnetic fields (>7 T), fast sample spinning is required in order to reduce the influence of spinning sidebands underlying other chemical shift regions. As the spinning speed increases, the Hartmann–Hahn matching profiles break down into a series of narrow matching bands. In order to account for this instability variable amplitude cross polarization techniques (e.g. VACP, ramp-CP) have been developed. In the present study, we experimentally verified the stability of the Hartmann–Hahn condition unde…

A theoretical determination of the electronic spectrum of Methylenecyclopropene

1996

The vertical electronic spectrum of methylenecyclopropene, the prototype of the nonalternant hydrocarbons known as fulvenes, has been studied using multiconfigurational second-order perturbation theory. The calculations comprise three valence states and the 3s, 3p, and 3d members of the Rydberg series converging to the first π ionization limit. Vertical excitation energies to three valence states are found at 4.13, 6.12, and 6.82 eV. The second of them corresponds to an excitation from the highest occupied σ orbital to a π* orbital, while the other two are π → π* excitations. The third transition gives rise to the most intense feature in the electronic spectrum. The results are rationalized…

Sorting of Enhanced Reference Raman Spectra of a Single Amino Acid Molecule

2014

In this contribution, we report the identification of the principal reference Raman spectra of a single cystein molecule. To that purpose, we design an active Surface Enhanced Raman Spectroscopy (SERS) template based on surfactant-less Chebyshev nanoparticles operating in a microfluidic platform. A principal component analysis is obtained from fluctuating spectra to sort the reference spectra of cystein. The assignment of Raman bands brings new insight into the conformation of an amino acid adsorbed onto gold nanoparticle.

Structural Investigation of Water/Lecithin/Cyclohexane Microemulsions by FT-IR Spectroscopy

1995

Abstract FT-IR spectra of water/lecithin/deuterated cyclohexane microemulsions as a function of water/lecithin molar ratio R ( R = [water]/[lecithin]) at various volume fractions ( O ) of the micellar phase have been recorded at 25°C. After elimination of the small spectral contributions due to deuterated cyclohexane and normalization, the shape of the C–H stretching band due to lecithin has been found dependent upon R and O whereas that of the O–H stretching band has been found dependent only upon R . The change in shape of the C–H band was interpreted in terms of a modification of the lecithin alkyl chain packing order. The analysis of the O–H band provides evidence that the hydroxylic gr…