Search results for "Electronic states"
showing 4 items of 24 documents
Intensity of theB1gphonon Raman scattering inYBa2Cu3O7: Comparison of normal and superconducting states
1995
We compare theoretically the intensity of the ${\mathit{B}}_{1\mathit{g}}$ phonon Raman scattering in ${\mathrm{YBa}}_{2}$${\mathrm{Cu}}_{3}$${\mathrm{O}}_{7}$ above and below the superconducting transition temperature ${\mathit{T}}_{\mathit{c}}$. Our analysis shows that a considerable enhancement of the scattering intensity in the superconducting state that is observed experimentally can be caused by an extension of the number of intermediate electronic states near the Fermi surface that participate in the Raman process.
Comparative Experimental and Theoretical Study of the C and O K-Edge X-ray Absorption Spectroscopy in Three Highly Popular, Low Spin Organoiron Compl…
2019
The unoccupied electronic structures of three closed-shell, highly popular organoiron complexes ([Fe(CO)5], [(η5-C5H5)Fe(CO)(μ-CO)]2, and [(η5-C5H5)2Fe]; 0, I, and II, respectively) have been investigated both experimentally and theoretically by combining original gas-phase X-ray absorption spectroscopy (XAS) outcomes recorded at the C and O K-edge with results of scalar relativistic time-dependent density functional calculations carried out within the zeroth order regular approximation. Experimental evidence herein discussed complement the Fe L2,3-edges XAS ones we recently recorded, modeled, and assigned for the same complexes (Carlotto et al. Inorg. Chem. 2019, 58, 5844). The first-princ…
A Tunable, Fullerene‐Based Molecular Amplifier for Vibrational Circular Dichroism
2019
Abstract Vibrational circular dichroism (VCD) studies are reported on a chiral compound in which a fullerene C60 moiety is used as an electron acceptor and local VCD amplifier for an alanine‐based peptide chain. Four redox states are investigated in this study, of which three are reduced species that possess low‐lying electronic states as confirmed by UV/Vis spectroelectrochemistry. VCD measurements in combination with (TD)DFT calculations are used to investigate (i) how the low‐lying electronic states of the reduced species modulate the amplification of VCD signals, (ii) how this amplification depends on the distance between oscillator and amplifier, and (iii) how the spatial extent of the…
Internal conversion from excited electronic states of 229Th ions
2017
The process of internal conversion from excited electronic states is investigated theoretically for the case of the vacuum-ultraviolet nuclear transition of 229 Th . Due to the very low transition energy, the 229 Th nucleus offers the unique possibility to open the otherwise forbidden internal conversion nuclear decay channel for thorium ions via optical laser excitation of the electronic shell. We show that this feature can be exploited to investigate the isomeric state properties via observation of internal conversion from excited electronic configurations of Th + and Th 2 + ions. A possible experimental realization of the proposed scenario at the nuclear laser spectroscopy facility IGISO…