Ab initio determination of the ionization potentials of DNA and RNA nucleobases

Quantum chemical high level ab initio coupled-cluster and multiconfigurational perturbation methods have been used to compute vertical and adiabatic ionization potentials of the five canonical DNA and RNA nucleobases: uracil, thymine, cytosine, adenine, and guanine. Several states of their cations have been also calculated. The present results represent a systematic compendium of these magnitudes, establishing theoretical reference values at a level not reported before, calibrating computational strategies, and guiding the assignment of the features in the experimental photoelectron [email protected] [email protected] [email protected] [email protected]

FTIR spectra and conformations of 2′-deoxyuridine in Kr matrices

The Fourier transform infrared spectra in the range 4000–200 cm⁻¹ of pyrimidine nucleoside 2'-deoxyuridine (dU) have been obtained in the low temperature inert Kr matrices. For the first time, instead of a usual flat mirror, a low temperature one-coordinate retroreflector was used as the matrix substrate. Owing to this, the matrix setup is insensitive to dip angle vibrations of the cryostat and is favourable to work with thinner matrix layers. Of two syn-conformers with dU_s1 and dU_s2 (stabilized by the intramolecular hydrogen bond O5'H…O2), only dT_s2 conformer with C2'-endo structure of the ribose ring was uniquely quenched. The height of the interconversion barrier of the minor syn-conformer dU_s1 was estimated to be below 0.7 kcal/mole. It was shown that the energy relaxation of impurities in Kr is slower than in Ar matrices

Point-contact spectroscopy of the antiferromagnetic superconductor HoNi2B2C in the normal and superconducting state

Point-contact (PC) spectroscopy measurements on antiferromagnetic (AF) (T_N=5.2K) HoNi2B2C single crystals in the normal and two different superconducting (SC) states (T_c=8.5K and $T_c^*=5.6K) are reported. The PC study of the electron-boson(phonon) interaction (EB(P)I) spectral function reveals pronounced phonon maxima at 16, 22 and 34meV. For the first time the high energy maxima at about 50meV and 100meV are resolved. Additionally, an admixture of a crystalline-electric-field (CEF) excitations with a maximum near 10meV and a `magnetic` peak near 3meV are observed. The contribution of the 10-meV peak in PC EPI constant \lambda_PC is evaluated as 20-30contribution of the high energy modes at 50 and 100meV amounts about 10each maxima, so the superconductivity might be affected by CEF excitations. The SC gap in HoNi2B2C exhibits a standard single-band BCS-like dependence, but vanishes at$T_c^*=5.6K<T_c, with 2\Delta/kT_c^*=3.9. The strong coupling Eliashberg analysis of the low-temperature SC phase with T_c^*=5.6K =T_N, coexisting with the commensurate AF structure, suggests a sizable value of the EPI constant \lambda_s=0.93. We also provide strong support for the recently proposed by us ''Fermi surface (FS) separation'' scenario for the coexistence of magnetism and superconductivity in magnetic borocarbides, namely, that the superconductivity in the commensurate AF phase survives at a special (nearly isotropic) FS sheet without an admixture of Ho 5d states. Above T_c^* the SC features in the PC characteristics are strongly suppressed pointing to a specific weakened SC state between T_c* and T_c.Comment: 11 pages, 8 figs, to be published in PRB, Vol.75, Iss.2

Connective neck evolution and conductance steps in hot point contacts

Dynamic evolution of the connective neck in Al and Pb mechanically controllable break junctions was studied during continuous approach of electrodes at bias voltages V_b up to a few hundred mV. A high level of power dissipation (10^-4 - 10^-3 W) and high current density (j > 10^10 A/cm^2) in the constriction lead to overheating of the contact area, electromigration and current-enhanced diffusion of atoms out of the "hot spot". At a low electrode approach rate (10 - 50 pm/s) the transverse dimension of the neck and the conductance of the junction depend on V_b and remain nearly constant over the approach distance of 10 - 30 nm. For V_b > 300 mV the connective neck consists of a few atoms only and the quantum nature of conductance manifests itself in abrupt steps and reversible jumps between two or more levels. These features are related to an ever changing number of individual conductance channels due to the continuous rearrangement in atomic configuration of the neck, the recurring motion of atoms between metastable states, the formation and breaking of isolated one-atom contacts and the switching between energetically preferable neck geometries.Comment: 21 pages 10 figure

Giant parametric amplification of the nonlinear response in a single crystal of beryllium in a quantizing magnetic field

The nonlinear response to an ac magnetic field with and without parametric pumping was studied experimentally on a rod-like beryllium single crystal at low temperatures in a quantizing magnetic field applied parallel to the hexagonal axis. At low temperatures (≤ 3 K) giant parametric amplification of the nonlinear response is observed in narrow windows near de Haas– van Alphen (dHvA) beating antinodes where the amplitude of the magnetic oscillations is maximal. This effect is of threshold character with respect to the amplitude of the dHvA oscillations and occurs as a result of a diamagnetic phase transition of a strongly correlated electron gas into nonuniform state with formation of Condon domain structure. It is shown that the nonuniform phase appears periodically in a magnetic field. The components of rectified signal field reproduce the envelope of H–T critical curves and can be used for reconstruction of diamagnetic phase diagrams

Inelastic Light Scattering From Correlated Electrons

Inelastic light scattering is an intensively used tool in the study of electronic properties of solids. Triggered by the discovery of high temperature superconductivity in the cuprates and by new developments in instrumentation, light scattering both in the visible (Raman effect) and the X-ray part of the electromagnetic spectrum has become a method complementary to optical (infrared) spectroscopy while providing additional and relevant information. The main purpose of the review is to position Raman scattering with regard to single-particle methods like angle-resolved photoemission spectroscopy (ARPES), and other transport and thermodynamic measurements in correlated materials. Particular focus will be placed on photon polarizations and the role of symmetry to elucidate the dynamics of electrons in different regions of the Brillouin zone. This advantage over conventional transport (usually measuring averaged properties) indeed provides new insights into anisotropic and complex many-body behavior of electrons in various systems. We review recent developments in the theory of electronic Raman scattering in correlated systems and experimental results in paradigmatic materials such as the A15 superconductors, magnetic and paramagnetic insulators, compounds with competing orders, as well as the cuprates with high superconducting transition temperatures. We present an overview of the manifestations of complexity in the Raman response due to the impact of correlations and developing competing orders. In a variety of materials we discuss which observations may be understood and summarize important open questions that pave the way to a detailed understanding of correlated electron systems.Comment: 62 pages, 48 figures, to appear in Rev. Mod. Phys. High-resolution pdf file available at http://onceler.uwaterloo.ca/~tpd/RMP.pd