Browsing by Subject "ABSORPTION-SPECTRA"

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  • Donner, Kristian; Yovanovich, Carola (2020)
    From the mid-19th century until the 1980's, frogs and toads provided important research models for many fundamental questions in visual neuroscience. In the present century, they have been largely neglected. Yet they are animals with highly developed vision, a complex retina built on the basic vertebrate plan, an accessible brain, and an experimentally useful behavioural repertoire. They also offer a rich diversity of species and life histories on a reasonably restricted physiological and evolutionary background. We suggest that important insights may be gained from revisiting classical questions in anurans with state-of-the-art methods. At the input to the system, this especially concerns the molecular evolution of visual pigments and photoreceptors, at the output, the relation between retinal signals, brain processing and behavioural decision-making.
  • Khriachtchev, Leonid; Ossicini, Stefano; Iacona, Fabio; Gourbilleau, Fabrice (2012)
  • Sundermann, M.; Simonelli, L.; Huotari, S.; Eloirdi, R.; Lander, G. H.; Caciuffo, R.; van der Laan, G. (2020)
    While x-ray absorption spectroscopy is mainly governed by electric-dipole transitions, the technique of nonresonant inelastic x-ray scattering (NIXS) offers the possibility to explore higher-order multipole transitions. These transitions obey different selection rules that can reach final states of higher angular momenta, opening complementary spectroscopic perspectives. Here, we investigate the suitability of NIXS to study transuranium compounds. We show that the K edge of the Be encapsulation can be practically fully excluded by using the imaging capabilities of the technique arising from the position of the signals on the multidetector. Experimental results for the multipole transitions at the actinide O-4,O-5 edges (90-120 eV) in UO2, NpO2, PuO2, and Pu2O3 are compared with multielectronic calculations. The spectral features are shown to be very sensitive to the ratio of the triakontadipole and octupole transitions, which could potentially be used to assess the radial expansion of the 5f wave function, which is expected to occur in covalent mixing with the O 2p states.
  • Rao, Y. B. Shankar; Veeraiah, V.; Sundius, Tom; Chaitanya, Kadali (2017)
    In this paper we studied the structural, vibrational and electronic properties of the 4'-bromomethyl-2-biphenylcarbonitrile (BMBP) 4'-chloromethyl-2-biphenylcarbonitrile (CMBP) and 4'-fluoromethyl-2-biphenylcarbonitrile (FMBP) compounds using experimental and theoretical methods. The FT-IR and FT-Raman spectra of BMBP in solid phase were recorded in the region 4000-400 cm(-1) and 4000 -50 cm(-1), respectively. The UV absorption spectrum of BMBP was recorded in dichloromethane and methanol solvents in the range 180-400 nm. The theoretical spectral properties of title compounds were simulated using density functional theory (DFT) and time dependent DFT methods. Scaling of the vibrational frequencies was carried out with the MOLVIB program using multiple scaling factors and assignment to each vibrational frequency was consigned on the basis of potential energy distribution (PED). The electronic spectrum of BMBP in two different solvents (methanol and dichloromethane), calculated at the CAM-B3LYP/6-31G(d,p) level compares well with the experimental data and validates the current method for predicting the absorption spectrum of CMBP and FMBP. Furthermore, the electronic, nonlinear optical and thermodynamics properties of the three compounds were discussed in detailed. (C) 2017 Elsevier B.V. All rights reserved.