Spin alignment measurements of the K*(0)(892) and phi(1020) vector mesons in heavy ion collisions at root S(NN)=200 GeV

We present the first spin alignment measurements for the K*(0)(892) and phi(1020) vector mesons produced at midrapidity with transverse momenta up to 5 GeV/c at root s(NN) = 200 GeV at RHIC. The diagonal spin-density matrix elements with respect to the reaction plane in Au+Au collisions are rho(00) = 0.32 +/- 0.04 (stat) +/- 0.09 (syst) for the K*(0) (0.8 < p(T) < 5.0 GeV/c) and rho(00) = 0.34 +/- 0.02 (stat) +/- 0.03 (syst) for the phi (0.4 < p(T) < 5.0 GeV/c) and are constant with transverse momentum and collision centrality. The data are consistent with the unpolarized expectation of 1/3 and thus no evidence is found for the transfer of the orbital angular momentum of the colliding system to the vector-meson spins. Spin alignments for K(*0) and phi in Au+Au collisions were also measured with respect to the particle's production plane. The phi result, rho(00) = 0.41 +/- 0.02 (stat) +/- 0.04 (syst), is consistent with that in p+p collisions, rho(00) = 0.39 +/- 0.03 (stat) +/- 0.06 (syst), also measured in this work. The measurements thus constrain the possible size of polarization phenomena in the production dynamics of vector mesons.

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.

Spin filtering and disorder-induced magnetoresistance in carbon nanotubes: Ab initio calculations

Nitrogen-doped carbon nanotubes can provide reactive sites on the porphyrin-like defects. It is well known that many porphyrins have transition-metal atoms, and we have explored transition-metal atoms bonded to those porphyrin-like defects inN-doped carbon nanotubes. The electronic structure and transport are analyzed by means of a combination of density functional theory and recursive Green's function methods. The results determined the heme B-like defect (an iron atom bonded to four nitrogens) is the most stable and has a higher polarization current for a single defect. With randomly positioned heme B defects in nanotubes a few hundred nanometers long, the polarization reaches near 100%, meaning they are effective spin filters. A disorder-induced magnetoresistance effect is also observed in those long nanotubes, and values as high as 20 000% are calculated with nonmagnectic eletrodes.

Longitudinal double-spin asymmetry and cross section for inclusive neutral pion production at midrapidity in polarized proton collisions at s=200 GeV

We report a measurement of the longitudinal double-spin asymmetry A(LL) and the differential cross section for inclusive pi(0) production at midrapidity in polarized proton collisions at s=200 GeV. The cross section was measured over a transverse momentum range of 1 < p(T)< 17 GeV/c and found to be in good agreement with a next-to-leading order perturbative QCD calculation. The longitudinal double-spin asymmetry was measured in the range of 3.7 < p(T)< 11 GeV/c and excludes a maximal positive gluon polarization in the proton. The mean transverse momentum fraction of pi(0)'s in their parent jets was found to be around 0.7 for electromagnetically triggered events.

Longitudinal spin transfer to Lambda and Lambda hyperons in polarized proton-proton collisions at s=200 GeV

The longitudinal spin transfer, D(LL), from high energy polarized protons to Lambda and Lambda hyperons has been measured for the first time in proton-proton collisions at s=200 GeV with the STAR detector at the Relativistic Heavy Ion Collider. The measurements cover pseudorapidity, eta, in the range |eta|< 1.2 and transverse momenta, p(T), up to 4 GeV/c. The longitudinal spin transfer is found to be D(LL)=-0.03 +/- 0.13(stat)+/- 0.04(syst) for inclusive Lambda and D(LL)=-0.12 +/- 0.08(stat)+/- 0.03(syst) for inclusive Lambda hyperons with <>=0.5 and << p(T)>>=3.7 GeV/c. The dependence on eta and p(T) is presented.

Intermediate motions and dipolar couplings as studied by Lee-Goldburg cross-polarization NMR: Hartmann-Hahn matching profiles

In this article, we evaluate the use of simple Lee-Goldburg cross-polarization (LG-CP) NMR experiments for obtaining quantitative information of molecular motion in the intermediate regime. In particular, we introduce the measurement of Hartmann-Hahn matching profiles for the assessment of heteronuclear dipolar couplings as well as dynamics as a reliable and robust alternative to the more common analysis of build-up curves. We have carried out dynamic spin dynamics simulations in order to test the method's sensitivity to intermediate motion and address its limitations concerning possible experimental imperfections. We further demonstrate the successful use of simple theoretical concepts, most prominently Anderson-Weiss (AW) theory, to analyze the data. We further propose an alternative way to estimate activation energies of molecular motions, based upon the acquisition of only two LG-CP spectra per temperature at different temperatures. As experimental tests, molecular jumps in imidazole methyl sulfonate, trimethylsulfoxonium iodide, and bisphenol A polycarbonate were investigated with the new method.

Spin-polarized current and shot noise in the presence of spin flip in a quantum dot via nonequilibrium Green's functions

Using nonequilibrium Green's functions we calculate the spin-polarized current and shot noise in a ferromagnet-quantum-dot-ferromagnet system. Both parallel (P) and antiparallel (AP) magnetic configurations are considered. Coulomb interaction and coherent spin flip (similar to a transverse magnetic field) are taken into account within the dot. We find that the interplay between Coulomb interaction and spin accumulation in the dot can result in a bias-dependent current polarization p. In particular, p can be suppressed in the P alignment and enhanced in the AP case depending on the bias voltage. The coherent spin flip can also result in a switch of the current polarization from the emitter to the collector lead. Interestingly, for a particular set of parameters it is possible to have a polarized current in the collector and an unpolarized current in the emitter lead. We also found a suppression of the Fano factor to values well below 0.5.

Polychlorinated trityl radicals for dynamic nuclear polarization: the role of chlorine nuclei

Polychlorinated trityl radicals bearing carboxylate substituents are water soluble persistent radicals that can be used for dynamic nuclear polarization. In contrast to other trityl radicals, the polarization mechanism differs from the classical solid effect. DFT calculations performed to rationalize this behaviour support the hypothesis that polarization is transferred from the unpaired electron to chlorine nuclei and from these to carbon by spin diffusion. The marked differences observed between neutral and anionic forms of the radical will be discussed.

Proton NMR of (15)N-choline metabolites enhanced by dynamic nuclear polarization.

Chemical shifts of protons can report on metabolic transformations such as the conversion of choline to phosphocholine. To follow such processes in vivo, magnetization can be enhanced by dynamic nuclear polarization (DNP). We have hyperpolarized in this manner nitrogen-15 spins in (15)N-labeled choline up to 3.3% by irradiating the 94 GHz electron spin resonance of admixed TEMPO nitroxide radicals in a magnetic field of 3.35 T during ca. 3 h at 1.2 K. The sample was subsequently transferred to a high-resolution magnet, and the enhanced polarization was converted from (15)N to methyl- and methylene protons, using the small (2,3)J((1)H,(15)N) couplings in choline. The room-temperature lifetime of nitrogen polarization in choline, T(1)((15)N) approximately 200 s, could be considerably increased by partial deuteration of the molecule. This procedure enables studies of choline metabolites in vitro and in vivo using DNP-enhanced proton NMR.

Polarization and correlation phenomena in the radiative electron capture by bare highly-charged ions

In dieser Arbeit wird die Wechselwirkung zwischen einem Photon und einem Elektron im starken Coulombfeld eines Atomkerns am Beispiel des radiativen Elektroneneinfangs beim Stoß hochgeladener Teilchen untersucht. In den letzten Jahren wurde dieser Ladungsaustauschprozess insbesondere für relativistische Ion–Atom–Stöße sowohl experimentell als auch theoretisch ausführlich erforscht. In Zentrum standen dabei haupsächlich die totalen und differentiellen Wirkungsquerschnitte. In neuerer Zeit werden vermehrt Spin– und Polarisationseffekte sowie Korrelationseffekte bei diesen Stoßprozessen diskutiert. Man erwartet, dass diese sehr empfindlich auf relativistische Effekte im Stoß reagieren und man deshalb eine hervorragende Methode zu deren Bestimmung erhält. Darüber hinaus könnten diese Messungen auch indirekt dazu führen, dass man die Polarisation des Ionenstrahls bestimmen kann. Damit würden sich neue experimentelle Möglichkeiten sowohl in der Atom– als auch der Kernphysik ergeben. In dieser Dissertation werden zunächst diese ersten Untersuchungen zu den Spin–, Polarisations– und Korrelationseffekten systematisch zusammengefasst. Die Dichtematrixtheorie liefert hierzu die geeignete Methode. Mit dieser Methode werden dann die allgemeinen Gleichungen für die Zweistufen–Rekombination hergeleitet. In diesem Prozess wird ein Elektron zunächst radiativ in einen angeregten Zustand eingefangen, der dann im zweiten Schritt unter Emission des zweiten (charakteristischen) Photons in den Grundzustand übergeht. Diese Gleichungen können natürlich auf beliebige Mehrstufen– sowie Einstufen–Prozesse erweitert werden. Im direkten Elektroneneinfang in den Grundzustand wurde die ”lineare” Polarisation der Rekombinationsphotonen untersucht. Es wurde gezeigt, dass man damit eine Möglichkeit zur Bestimmung der Polarisation der Teilchen im Eingangskanal des Schwerionenstoßes hat. Rechnungen zur Rekombination bei nackten U92+ Projektilen zeigen z. B., dass die Spinpolarisation der einfallenden Elektronen zu einer Drehung der linearen Polarisation der emittierten Photonen aus der Streuebene heraus führt. Diese Polarisationdrehung kann mit neu entwickelten orts– und polarisationsempfindlichen Festkörperdetektoren gemessen werden. Damit erhält man eine Methode zur Messung der Polarisation der einfallenden Elektronen und des Ionenstrahls. Die K–Schalen–Rekombination ist ein einfaches Beispiel eines Ein–Stufen–Prozesses. Das am besten bekannte Beispiel der Zwei–Stufen–Rekombination ist der Elektroneneinfang in den 2p3/2–Zustand des nackten Ions und anschließendem Lyman–1–Zerfall (2p3/2 ! 1s1/2). Im Rahmen der Dichte–Matrix–Theorie wurden sowohl die Winkelverteilung als auch die lineare Polarisation der charakteristischen Photonen untersucht. Beide (messbaren) Größen werden beträchtlich durch die Interferenz des E1–Kanals (elektrischer Dipol) mit dem viel schwächeren M2–Kanal (magnetischer Quadrupol) beeinflusst. Für die Winkelverteilung des Lyman–1 Zerfalls im Wasserstoff–ähnlichen Uran führt diese E1–M2–Mischung zu einem 30%–Effekt. Die Berücksichtigung dieser Interferenz behebt die bisher vorhandene Diskrepanz von Theorie und Experiment beim Alignment des 2p3/2–Zustands. Neben diesen Ein–Teichen–Querschnitten (Messung des Einfangphotons oder des charakteristischen Photons) wurde auch die Korrelation zwischen den beiden berechnet. Diese Korrelationen sollten in X–X–Koinzidenz–Messungen beobbachtbar sein. Der Schwerpunkt dieser Untersuchungen lag bei der Photon–Photon–Winkelkorrelation, die experimentell am einfachsten zu messen ist. In dieser Arbeit wurden ausführliche Berechnungen der koinzidenten X–X–Winkelverteilungen beim Elektroneneinfang in den 2p3/2–Zustand des nackten Uranions und beim anschließenden Lyman–1–Übergang durchgeführt. Wie bereits erwähnt, hängt die Winkelverteilung des charakteristischen Photons nicht nur vom Winkel des Rekombinationsphotons, sondern auch stark von der Spin–Polarisation der einfallenden Teilchen ab. Damit eröffnet sich eine zweite Möglichkeit zur Messung der Polaristion des einfallenden Ionenstrahls bzw. der einfallenden Elektronen.

NMR Chemical Shielding and Spin-Spin Coupling Constants of Liquid NH(3): A Systematic Investigation using the Sequential QM/MM Method

The NMR spin coupling parameters, (1)J(N,H) and (2)J(H,H), and the chemical shielding, sigma((15)N), of liquid ammonia are studied from a combined and sequential QM/MM methodology. Monte Carlo simulations are performed to generate statistically uncorrelated configurations that are submitted to density functional theory calculations. Two different Lennard-Jones potentials are used in the liquid simulations. Electronic polarization is included in these two potentials via an iterative procedure with and without geometry relaxation, and the influence on the calculated properties are analyzed. B3LYP/aug-cc-pVTZ-J calculations were used to compute the V(N,H) constants in the interval of -67.8 to -63.9 Hz, depending on the theoretical model used. These can be compared with the experimental results of -61.6 Hz. For the (2)J(H,H) coupling the theoretical results vary between -10.6 to -13.01 Hz. The indirect experimental result derived from partially deuterated liquid is -11.1 Hz. Inclusion of explicit hydrogen bonded molecules gives a small but important contribution. The vapor-to-liquid shifts are also considered. This shift is calculated to be negligible for (1)J(N,H) in agreement with experiment. This is rationalized as a cancellation of the geometry relaxation and pure solvent effects. For the chemical shielding, U(15 N) Calculations at the B3LYP/aug-pcS-3 show that the vapor-to-liquid chemical shift requires the explicit use of solvent molecules. Considering only one ammonia molecule in an electrostatic embedding gives a wrong sign for the chemical shift that is corrected only with the use of explicit additional molecules. The best result calculated for the vapor to liquid chemical shift Delta sigma((15)N) is -25.2 ppm, in good agreement with the experimental value of -22.6 ppm.

Orbital-polarization terms: From a phenomenological to a first-principles description of orbital magnetism in density-functional theory

Phenomenological orbital-polarizition (OP) terms have been repeatedly introduced in the single-particle equations of spin-density-functional theory, in order to improve the description of orbital magnetic moments in systems containing transition metal ions. Here we show that these ad hoc corrections can be interpreted as approximations to the exchange-correlation vector potential A(xc) of current-density functional theory (CDFT). This connection provides additional information on both approaches: phenomenological OP terms are connected to first-principles theory, leading to a rationale for their empirical success and a reassessment of their limitations and the approximations made in their derivation. Conversely, the connection of OP terms with CDFT leads to a set of simple approximations to the CDFT potential A(xc), with a number of desirable features that are absent from electron-gas-based functionals. (C) 2008 Wiley Periodicals, Inc.

Effect of spin-polarized subbands in the inhomogeneous hole gas providing the indirect exchange in GaMnAs bilayers

The magnetic order resulting from the indirect exchange in the metallic phase of a (Ga,Mn)As/GaAs double layer structure is studied via Monte Carlo simulation. The polarization of the hole gas is taken into account, establishing a self-consistency between the magnetic order and the electronic structure. The Curie-Weiss temperatures calculated for these low-dimensional systems are in the range of 50-80 K, and the dependence of the transition temperature with the GaAs separation layer is established. (C) 2003 Published by Elsevier B.V.

Bósons de spin 0 e spin 1 em um duplo degrau de potencial com acoplamento vetorial não-mínimo no formalismo de Duffin-Kemmer-Petiau

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Técnicas avançadas para caracterização de processos de transporte dependente do Spin

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)