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showing 10 items of 5975 documents
Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism.
2018
Vibrational circular dichroism (VCD) is a spectroscopic technique used to resolve the absolute configuration of chiral systems. Obtaining a theoretical VCD spectrum requires computing atomic polar and axial tensors on top of the computationally demanding construction of the force constant matrix. In this study we evaluated a VCD model in which all necessary quantities are obtained with density functional based tight binding (DFTB) theory. The analyzed DFTB parametrizations fail at providing accurate vibrational frequencies and electric dipole gradients but yield reasonable normal modes at a fraction of the computational cost of density functional theory (DFT). Thus, by applying DFTB in comp…
Energy transfer in LH2 of Rhodospirillum Molischianum, studied by subpicosecond spectroscopy and configuration interaction exciton calculations.
2001
Two color transient absorption measurements were performed on a LH2 complex from Rhodospirillum molischianum by using several excitation wavelengths (790, 800, 810, and 830 nm) and probing in the spectral region from 790 to 870 nm at room temperature. The observed energy transfer time of ∼1.0 ps from B800 to B850 at room temperature is longer than the corresponding rates in Rhodopseudomonas acidophila and Rhodobacter sphaeroides. We observed variations (0.9-1.2 ps) of B800-850 energy transfer times at different B800 excitation wavelengths, the fastest time (0.9 ps) was obtained with 800 nm excitation. At 830 nm excitation the energy transfer to the B850 ring takes place within 0.5 ps. The m…
Voronovskaya type results and operators fixing two functions
2021
The present paper deals with positive linear operators which fix two functions. The transfer of a given sequence (Ln) of positive linear operators to a new sequence (Kn) is investigated. A general procedure to construct sequences of positive linear operators fixing two functions which form an Extended Complete Chebyshev system is described. The Voronovskaya type formula corresponding to the new sequence which is strongly influenced by the nature of the fixed functions is obtained. In the last section our results are compared with other results existing in literature.
Removing the saturation assumption in Bank-Weiser error estimator analysis in dimension three
2020
International audience; We provide a new argument proving the reliability of the Bank-Weiser estimator for Lagrange piecewise linear finite elements in both dimension two and three. The extension to dimension three constitutes the main novelty of our study. In addition, we present a numerical comparison of the Bank-Weiser and residual estimators for a three-dimensional test case.
Long-term evolution of luminescent properties in CdI2 crystals
2016
Fresh and aged melt-grown or gas-phase grown CdI2 crystals are studied by means of low-temperature photoluminescence spectroscopy. Noticeable transformations of emission spectra are observed after long-term aging. The formation of nanostructures containing cadmium oxide and cadmium hydroxide as well as the changes in local surrounding of iodine atoms and the possible growth of polytypic modifications of CdI2 are taken into account when considering the diversity of optical spectra.
Novel multipactor studies in RF satellite payloads: Single-carrier digital modulated signals and ferrite materials
2017
In this work it is reviewed the most novel advances in the multipactor RF breakdown risk assessment devoted to RF satellite microwave passive devices employed in space telecommunication systems. On one side, it is studied the effect of transmitting a single-carrier digital modulated signal in the multipactor RF voltage threshold in a coaxial line. On the other hand, an analysis of the multipactor phenomenon in a parallel-plate waveguide containing a magnetized ferrite slab it is presented.
High-frequency electrodeless lamps in argon–mercury mixtures
2005
In this paper, numerical and experimental investigations of high-frequency (HF) electrodeless lamps in argon–mercury mixtures are performed. The intensities of the mercury spectral lines having wavelengths λ = 404.66, 435.83, 546.07 nm (7 3S1–6 3P0,1,2) and the resonance line λ = 253.7 nm (6 3 P1–6 1S0) are measured at a wide range of mercury pressures, varying the HF generator current and argon filling pressure. A stationary self-consistent model of HF electrodeless discharge lamp is developed including kinetics of the excited mercury and argon atomic states. Based on the developed model, the radiation characteristics of the discharge plasma are calculated. Numerical simulation of the line…
Pressure-induced insulator-to-metal transition in α-SnWO4
2016
In-situ high-pressure W L1 and L3 edges x-ray absorption and mid-infrared spectroscopies complemented by first-principles calculations suggest the existence of pressure- induced insulator-to-metal transition in α-SnWO4 in the range of 5-7 GPa. Its origin is explained by a symmetrization of metal-oxygen octahedra due to a strong interaction of Sn 5s, W 5d and O 2p states along the b-axis direction, leading to a collapse of the band gap.
New fine structures resolved at the ELNES Ti-L2,3 edge spectra of anatase and rutile: comparison between experiment and calculation.
2010
Abstract Anatase and rutile Ti- L 2,3 edge spectra were measured in electron energy loss spectroscopy (EELS) using a transmission electron microscope (TEM) coupled to a CEOS Cs-probe corrector, an omega-type monochromator and an in-column omega-type energy filter fully corrected for 2nd order aberrations. Thanks to the high energy resolution, high electron probe current and high stability achieved under this instrumental configuration, new fine structures, never reported before, were resolved at the L 3 band of both rutile and anatase. The data suggest that new peaks also exist in the L 2 e g band. The experimental spectra are compared with multichannel multiple scattering (MMS) calculation…
The α and γ plasma modes in plasma-enhanced atomic layer deposition with O2-N2 capacitive discharges
2017
Two distinguishable plasma modes in the O2–N2 radio frequency capacitively coupled plasma (CCP) used in remote plasma-enhanced atomic layer deposition (PEALD) were observed. Optical emission spectroscopy and spectra interpretation with rate coefficient analysis of the relevant processes were used to connect the detected modes to the α and γ modes of the CCP discharge. To investigate the effect of the plasma modes on the PEALD film growth, ZnO and TiO2 films were deposited using both modes and compared to the films deposited using direct plasma. The growth rate, thickness uniformity, elemental composition, and crystallinity of the films were found to correlate with the deposition mode. In re…