Search results for "Bonding"

Collinear laser spectroscopy of radioisotopes of zirconium

2003

Isotope shifts and hyperfine structures have been measured for radioisotopes of ionic zirconium using on-line laser spectroscopy at the IGISOL facility in Jyvaskyla, where the installation of an ion beam cooler/buncher has significantly improved the experimental sensitivity. Measurements have been made on all the neutron-deficient isotopes from 87Zr to 90Zr, including the isomers 87m,89mZr, and the neutron-rich isotopes from 96Zr to 102Zr. The change in mean square charge radii between the isotopes and the nuclear moments of the odd isotopes have been extracted. The data show a sudden increase in the mean square charge radius at mass A = 100, consistent with an onset of nuclear deformation …

Orbital dimerization in NaTiSi2O6: An orbital analogue of the spin-Peierls phase transition

2004

We measure the Raman scattering spectra of NaTiSi2O6, analyze the vibrational properties, and study the origin of the phase transition in this compound. In this quasi-one-dimensional S = 1/2 system we observe anomalous high-temperature phonon broadenings, and large changes of the phonon energies and line-widths across the phase transition temperature of 210 K. These results, combined with theoretical considerations, indicate that the phonon anomalies originate from an orbital order-disorder type of phase transition. We find that the high temperature dynamical Jahn-Teller phase of NaTiSi2O6 exhibits a spontaneous breaking of translational symmetry into a dimerized, Jahn-Teller distorted, orb…

Experimental investigation of electron impact onSi2−

2008

A merged beams technique has been used to investigate collisions between electrons and $\text{Si}_{2}{}^{\ensuremath{-}}$ ions over a relative kinetic energy range of 0--210 eV. Absolute cross sections for pure electron detachment, detachment plus dissociation, and dissociation involving atomic and ionic products were measured. The dominant process over the energy range studied is pure electron detachment. A search for a resonance associated with a ${\text{Si}}_{2}$ dianion was made but none was observed.

Reply to "Comment on 'Dispersion Interaction between Two Hydrogen Atoms in a Static Electric Field' "

2020

In their Comment on our Letter Dispersion Interaction between Two Hydrogen Atoms in a Static Electric Field, P. P. Abrantes et al. address one of the main points discussed in our Letter, that is, the possibility to manipulate interatomic interactions through an external static electric field. In our Letter, we have shown that the interaction between two ground-state atoms can be significantly modified, exploiting an external static electric field, and even turned from attractive to repulsive, depending on the strength of the external field and the geometrical configu- ration. In their Comment, Abrantes et al. point out that it is the electrostatic contribution between the electric dipoles i…

Defect states and excitations in a Mott insulator with orbital degrees of freedom: Mott-Hubbard gap versus optical and transport gaps in doped systems

2013

We address the role played by charged defects in doped Mott insulators with active orbital degrees of freedom. It is observed that defects feature a rather complex and rich physics, which is well captured by a degenerate Hubbard model extended by terms that describe crystal-field splittings and orbital-lattice coupling, as well as by terms generated by defects such as the Coulomb potential terms that act both on doped holes and on electrons within occupied orbitals at undoped sites. We show that the multiplet structure of the excited states generated in such systems by strong electron interactions is well described within the unrestricted Hartree-Fock approximation, once the symmetry breaki…

Quantum chemical simulations of hole self-trapping in semi-ionic crystals

1994

A novel formalism is presented for reliable calculations of the energetics of hole self-trapping in semi-ionic solids with mixed valence bands. Unlike previous model-Hamiltonian-type approaches, it is based on self-consistent quantum chemical INDO simulations of the atomistic and electronic structure of a self-trapped hole, making no a priori assumptions about a particular form of its localization (if any). This formalism is applied to the problem of hole self-trapping in corundum crystals (a -A1203). The hole self-trapping is found to be energetically favorable in the form of a diatomic 02 molecule with strong covalent bonding quite similar to the self-trapped hole (VK-center) in alkali ha…

Line Identification of Atomic and Ionic Spectra of Holmium in the Visible Spectral Range. I. Spectrum of Ho i

2019

Theoretical analysis of hole self-trapping in ionic solids: Application to the KCl crystal.

1993

A method for the calculation of the hole self-trapping (ST) energy in ionic crystals is proposed. It combines model-Hamiltonian and quantum-chemical approaches. An artificial path for the ST process has been suggested containing (a) a free hole not interacting with the lattice vibrations; (b) a free-hole wave packet localized in a small crystal volume in the form of the real ST state, all crystal ions being in their perfect lattice positions; (c) the final ST state of the hole, accompanied with a corresponding lattice relaxation, including strong displacements of ions belonging to the hole region. Some intermediate states might be adopted between (a) and (b) in order to simplify the calcula…

Total angular momenta of even-parity autoionizing levels and odd-parity high-lying levels of atomic uranium

2002

Using three-step resonance ionization spectroscopy, over 200 even-parity autoionizing (AI) levels of atomic uranium, including Rydberg series converging to the second lowest ionic level (6L 11/2o), were observed in the 49 930–51 200 cm−1 energy range. Total angular momenta (J values) of these levels were determined by a polarization combination method as well as a method based on the J-momentum selection rule. Using the AI levels of which J values were determined unambiguously, unique J values were also assigned for about 70 high-lying odd-parity levels. The observed J-dependence on autoionization linewidth is interpreted as being due to a centrifugal potential barrier.

On the nature of interactions in the F2 OXe(…) NCCH3 complex: Is there the Xe(IV)N bond?

2016

Nature of the bonding in isolated XeOF2 molecule and F2 OXe(…) NCCH3 complexes have been studied in the gas phase (0 K) using Quantum Chemical Topology methods. The wave functions have been approximated at the MP2 and DFT levels of calculations, using the APFD, B3LYP, M062X, and B2PLYP functionals with the GD3 dispersion correction. The nature of the formal XeO bond in the XeOF2 monomer depends on the basis set used (all-electron vs. the ecp-28 approximation for Xe). Within the all-electron basis set approach the bond is represented by two bonding attractors, Vi = 1,2 (Xe,O), with total population of about 1.06e and highly delocalized electron density in both bonding basins. No bonding bas…