The isotropic nuclear magnetic shielding constants of acetone in supercritical water: A sequential Monte Carlo/quantum mechanics study including solute polarization

The nuclear isotropic shielding constants sigma((17)O) and sigma((13)C) of the carbonyl bond of acetone in water at supercritical (P=340.2 atm and T=673 K) and normal water conditions have been studied theoretically using Monte Carlo simulation and quantum mechanics calculations based on the B3LYP/6-311++G(2d,2p) method. Statistically uncorrelated configurations have been obtained from Monte Carlo simulations with unpolarized and in-solution polarized solute. The results show that solvent effects on the shielding constants have a significant contribution of the electrostatic interactions and that quantitative estimates for solvent shifts of shielding constants can be obtained modeling the water molecules by point charges (electrostatic embedding). In supercritical water, there is a decrease in the magnitude of sigma((13)C) but a sizable increase in the magnitude of sigma((17)O) when compared with the results obtained in normal water. It is found that the influence of the solute polarization is mild in the supercritical regime but it is particularly important for sigma((17)O) in normal water and its shielding effect reflects the increase in the average number of hydrogen bonds between acetone and water. Changing the solvent environment from normal to supercritical water condition, the B3LYP/6-311++G(2d,2p) calculations on the statistically uncorrelated configurations sampled from the Monte Carlo simulation give a (13)C chemical shift of 11.7 +/- 0.6 ppm for polarized acetone in good agreement with the experimentally inferred result of 9-11 ppm. (C) 2008 American Institute of Physics.

Cold nuclear matter effects on J/psi production as constrained by deuteron-gold measurements at root S(NN)=200 GeV

We present a new analysis of J/psi production yields in deuteron-gold collisions at root s(NN) =200 GeV using data taken from the PHENIX experiment in 2003 and previously published in S. S. Adler [Phys. Rev. Lett 96, 012304 (2006)]. The high statistics proton-proton J/psi data taken in 2005 are used to improve the baseline measurement and thus construct updated cold nuclear matter modification factors (R(dAu)). A suppression of J/psi in cold nuclear matter is observed as one goes forward in rapidity (in the deuteron-going direction), corresponding to a region more sensitive to initial-state low-x gluons in the gold nucleus. The measured nuclear modification factors are compared to theoretical calculations of nuclear shadowing to which a J/psi (or precursor) breakup cross section is added. Breakup cross sections of sigma(breakup)=2.8(-1.4)(+1.7) (2.2(-1.5)(+1.6)) mb are obtained by fitting these calculations to the data using two different models of nuclear shadowing. These breakup cross-section values are consistent within large uncertainties with the 4.2 +/- 0.5 mb determined at lower collision energies. Projecting this range of cold nuclear matter effects to copper-copper and gold-gold collisions reveals that the current constraints are not sufficient to firmly quantify the additional hot nuclear matter effect.

Metal-insulator transition in Nd(1-x) Eu(x) NiO(3) probed by specific heat and anelastic measurements

Oxides RNiO(3) (R - rare-earth, R not equal La) exhibit a metal-insulator (MI) transition at a temperature T(MI) and an antiferromagnetic (AF) transition at T(N). Specific heat (C(P)) and anelastic spectroscopy measurements were performed in samples of Nd(1-x)Eu(x)NiO(3), 0 <= x <= 0.35. For x - 0, a peak in C(P) is observed upon cooling and warming at essentially the same temperature T(MI) - T(N) similar to 195 K, although the cooling peak is much smaller. For x >= 0.25, differences between the cooling and warming curves are negligible, and two well defined peaks are clearly observed: one at lower temperatures that define T(N), and the other one at T(MI). An external magnetic field of 9 T had no significant effect on these results. The elastic compliance (s) and the reciprocal of the mechanical quality factor (Q(-1)) of NdNiO(3), measured upon warming, showed a very sharp peak at essentially the same temperature obtained from C(P), and no peak is observed upon cooling. The elastic modulus hardens below T(MI) much more sharply upon warming, while the cooling and warming curves are reproducible above T(MI). Conversely, for the sample with x - 0.35, s and Q(-1) curves are very similar upon warming and cooling. The results presented here give credence to the proposition that the MI phase transition changes from first to second order with increasing Eu doping. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3549615]

Optical third-harmonic spectroscopy of the magnetic semiconductor EuTe

EuTe possesses the centrosymmetric crystal structure m3m of rocksalt type in which the second-harmonic generation is forbidden in electric dipole approximation but the third-harmonic generation (THG) is allowed. We studied the THG spectra of this material and observed several resonances in the vicinity of the band gap at 2.2-2.5 eV and at higher energies up to 4 eV, which are related to four-photon THG processes. The observed resonances are assigned to specific combinations of electronic transitions between the ground 4f(7) state at the top of the valence band and excited 4f(6)5d(1) states of Eu(2+) ions, which form the lowest energy conduction band. Temperature, magnetic field, and rotational anisotropy studies allowed us to distinguish crystallographic and magnetic-field-induced contributions to the THG. A strong modification of THG intensity for the 2.4 eV band and suppression of the THG for the 3.15 eV band was observed in applied magnetic field. Two main features of the THG spectra were assigned to 5d(t(2g)) and 5d(e(g)) subbands at 2.4 eV and 3.15 eV, respectively. A microscopic quantum-mechanical model of the THG response was developed and its conclusions are in qualitative agreement with the experimental results.

Anelastic spectroscopy study of the metal-insulator transition of Nd(1-x)Eu(x)NiO(3)

Measurements are presented of the complex dynamic Young's modulus of NdNiO(3) and Nd(0.65)Eu(0.35)NiO(3) through the metal-insulator transition (MIT). Upon cooling, the modulus presents a narrow dip at the MIT followed by an abrupt stiffening of similar to 6%. The anomaly is reproducible between cooling and heating in Nd(0.65)Eu(0.35)NiO(3) but appears only as a slow stiffening during cooling in undoped NdNiO(3), in conformance with the fact that the MIT in RNiO(3) changes from strongly first order to second order when the mean R size is decreased. The elastic anomaly seems not to be associated with the antiferromagnetic transition, which is distinct from the MIT in Nd(0.65)Eu(0.35)NiO(3). It is concluded that the steplike stiffening is due to the disappearance or freezing of dynamic Jahn-Teller (JT) distortions through the MIT, where the JT active Ni(3+) is disproportionated into alternating Ni(3+delta) and Ni(3-delta). The fluctuating octahedral JT distortion necessary to justify the observed jump in the elastic modulus is estimated as similar to 3% but does not have a role in determining the MIT, since the otherwise-expected precursor softening is not observed.

Optical second harmonic generation in the centrosymmetric magnetic semiconductors EuTe and EuSe

The magnetic europium chalcogenide semiconductors EuTe and EuSe are investigated by the spectroscopy of second harmonic generation (SHG) in the vicinity of the optical band gap formed by transitions involving the 4f and 5d electronic orbitals of the magnetic Eu(2+) ions. In these materials with centrosymmetric crystal lattice the electric-dipole SHG process is symmetry forbidden so that no signal is observed in zero magnetic field. Signal appears, however, in applied magnetic field with the SHG intensity being proportional to the square of magnetization. The magnetic field and temperature dependencies of the induced SHG allow us to introduce a type of nonlinear optical susceptibility determined by the magnetic-dipole contribution in combination with a spontaneous or induced magnetization. The experimental results can be described qualitatively by a phenomenological model based on a symmetry analysis and are in good quantitative agreement with microscopic model calculations accounting for details of the electronic energy and spin structure.

Role of dipolar interactions in a system of Ni nanoparticles studied by magnetic susceptibility measurements

The role of dipolar interactions among Ni nanoparticles (NPs) embedded in an amorphous SiO(2)/C matrix with different concentrations has been studied performing ac magnetic susceptibility chi(ac) measurements. For very diluted samples, with Ni concentrations < 4 wt % Ni or very weak dipolar interactions, the data are well described by the Neacuteel-Arrhenius law. Increasing Ni concentration to values up to 12.8 wt % Ni results in changes in the Neacuteel-Arrhenius behavior, the dipolar interactions become important, and need to be considered to describe the magnetic response of the NPs system. We have found no evidence of a spin-glasslike behavior in our Ni NP systems even when dipolar interactions are clearly present.

Spin-Induced Optical Second Harmonic Generation in the Centrosymmetric Magnetic Semiconductors EuTe and EuSe

Spectroscopy of the centrosymmetric magnetic semiconductors EuTe and EuSe reveals spin-induced optical second harmonic generation (SHG) in the band gap vicinity at 2.1-2.4 eV. The magnetic field and temperature dependence demonstrates that the SHG arises from the bulk of the materials due to a novel type of nonlinear optical susceptibility caused by the magnetic dipole contribution combined with spontaneous or induced magnetization. This spin-induced susceptibility opens access to a wide class of centrosymmetric systems by harmonics generation spectroscopy.

Dispersion of electron g-factor with optical transition energy in (In,Ga)As/GaAs self-assembled quantum dots

The electron spin precession about an external magnetic field was studied by Faraday rotation on an inhomogeneous ensemble of singly charged, self-assembled (In,Ga)As/GaAs quantum dots. From the data the dependence of electron g-factor on optical transition energy was derived. A comparison with literature reports shows that the electron g-factors are quite similar for quantum dots with very different geometrical parameters, and their change with transition energy is almost identical. (C) 2011 American Institute of Physics. [doi:10.1063/1.3588413]

Optical absorption and electronic band structure first-principles calculations of alpha-glycine crystals

Light absorption of alpha-glycine crystals grown by slow evaporation at room temperature was measured, indicating a 5.11 +/- 0.02 eV energy band gap. Structural, electronic, and optical absorption properties of alpha-glycine crystals were obtained by first-principles quantum mechanical calculations using density functional theory within the generalized gradient approximation in order to understand this result. To take into account the contribution of core electrons, ultrasoft and norm-conserving pseudopotentials, as well as an all electron approach were considered to compute the electronic density of states and band structure of alpha-glycine crystals. They exhibit three indirect energy band gaps and one direct Gamma-Gamma energy gap around 4.95 eV. The optical absorption related to transitions between the top of the valence band and the bottom of the conduction band involves O 2p valence states and C, O 2p conduction states, with the carboxyl group contributing significantly to the origin of the energy band gap. The calculated optical absorption is highly dependent on the polarization of the incident radiation due to the spatial arrangement of the dipolar glycine molecules; in the case of a polycrystalline sample, the first-principles calculated optical absorption is in good agreement with the measurement when a rigid energy shift is applied.

Comparison of (120)Sn((6)He, (6)He)(120)Sn and (120)Sn(alpha,alpha)(120)Sn elastic scattering and signatures of the (6)He neutron halo in the optical potential

Cross sections of (120)Sn(alpha,alpha)(120)Sn elastic scattering have been extracted from the alpha-particle-beam contamination of a recent (120)Sn((6)He,(6)He)(120)Sn experiment. Both reactions are analyzed using systematic double-folding potentials in the real part and smoothly varying Woods-Saxon potentials in the imaginary part. The potential extracted from the (120)Sn((6)He,(6)He)(120)Sn data may be used as the basis for the construction of a simple global (6)He optical potential. The comparison of the (6)He and alpha data shows that the halo nature of the (6)He nucleus leads to a clear signature in the reflexion coefficients eta(L) : The relevant angular momenta L with eta(L) >> 0 and eta(L) << 1 are shifted to larger L with a broader distribution. This signature is not present in the alpha-scattering data and can thus be used as a new criterion for the definition of a halo nucleus.

Identified particle production, azimuthal anisotropy, and interferometry measurements in Au plus Au collisions at root s(NN)=9.2 GeV

We present the first measurements of identified hadron production, azimuthal anisotropy, and pion interferometry from Au + Au collisions below the nominal injection energy at the BNL Relativistic Heavy-Ion Collider (RHIC) facility. The data were collected using the large acceptance solenoidal tracker at RHIC (STAR) detector at root s(NN) = 9.2 GeV from a test run of the collider in the year 2008. Midrapidity results on multiplicity density dN/dy in rapidity y, average transverse momentum < p(T)>, particle ratios, elliptic flow, and Hanbury-Brown-Twiss (HBT) radii are consistent with the corresponding results at similar root s(NN) from fixed-target experiments. Directed flow measurements are presented for both midrapidity and forward-rapidity regions. Furthermore the collision centrality dependence of identified particle dN/dy, < p(T)>, and particle ratios are discussed. These results also demonstrate that the capabilities of the STAR detector, although optimized for root s(NN) = 200 GeV, are suitable for the proposed QCD critical-point search and exploration of the QCD phase diagram at RHIC.

Direct mass measurements of (68)Se and (80)Y

The masses of neutron-deficient nuclides near the N=Z line with A=64-80 have been determined using a direct time-of-flight technique which employed a cyclotron as a high-resolution spectrometer. The measured atomic masses for (68)Se and (80)Y were 67.9421(3) u and 79.9344(2) u, respectively. The new values agree with the 2003 Atomic Mass Evaluation. The result for (68)Se confirms that this nucleus is a waiting point of the rp-process, and that for (80)Y resolves the conflict between earlier measurements. Using the present results and the 2003 Atomic Mass Evaluation compilation, the empirical interaction between the last proton and the last neutron in N=Z nuclei has been revisited and extended.

Soliton dynamics at an interface between a uniform medium and a nonlinear optical lattice

We study trapping and propagation of a matter-wave soliton through the interface between uniform medium and a nonlinear optical lattice. Different regimes for transmission of a broad and a narrow solitons are investigated. Reflections and transmissions of solitons are predicted as a function of the lattice phase. The existence of a threshold in the amplitude of the nonlinear optical lattice, separating the transmission and reflection regimes, is verified. The localized nonlinear surface state, corresponding to the soliton trapped by the interface, is found. Variational approach predictions are confirmed by numerical simulations for the original Gross-Pitaevskii equation with nonlinear periodic potentials.

Demonstration of Near-Optimal Discrimination of Optical Coherent States

The optimal discrimination of nonorthogonal quantum states with minimum error probability is a fundamental task in quantum measurement theory as well as an important primitive in optical communication. In this work, we propose and experimentally realize a new and simple quantum measurement strategy capable of discriminating two coherent states with smaller error probabilities than can be obtained using the standard measurement devices: the Kennedy receiver and the homodyne receiver.