Delocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anion

The experimental vertical electron detachment energy (VEDE) of aqueous fluoride, [F(-)(H(2)O)], is approximately 9.8 eV, but spectral assignment is complicated by interference between F(-) 2p and H(2)O 1b(1) orbitals. The electronic structure of [F(-)(H(2)O)] is analyzed with Monte Carlo and ab initio quantum-mechanical calculations. Electron-propagator calculations in the partial third-order approximation yield a VEDE of 9.4 eV. None of the Dyson orbitals corresponding to valence VEDEs consists primarily of F 2p functions. These results and ground-state atomic charges indicate that the final, neutral state is more appropriately described as [F(-)(H(2)O)(+)] than as [F(H(2)O)]. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3431081]

Study of the optical and magnetic properties of pyrimidine in water combining PCM and QM/MM methodologies

The solvent effects on the low-lying absorption spectrum and on the (15)N chemical shielding of pyrimidine in water are calculated using the combined and sequential Monte Carlo simulation and quantum mechanical calculations. Special attention is devoted to the solute polarization. This is included by an iterative procedure previously developed where the solute is electrostatically equilibrated with the solvent. In addition, we verify the simple yet unexplored alternative of combining the polarizable continuum model (PCM) and the hybrid QM/MM method. We use PCM to obtain the average solute polarization and include this in the MM part of the sequential QM/MM methodology, PCM-MM/QM. These procedures are compared and further used in the discrete and the explicit solvent models. The use of the PCM polarization implemented in the MM part seems to generate a very good description of the average solute polarization leading to very good results for the n-pi* excitation energy and the (15)N nuclear chemical shield of pyrimidine in aqueous environment. The best results obtained here using the solute pyrimidine surrounded by 28 explicit water molecules embedded in the electrostatic field of the remaining 472 molecules give the statistically converged values for the low lying n-pi* absorption transition in water of 36 900 +/- 100 (PCM polarization) and 36 950 +/- 100 cm(-1) (iterative polarization), in excellent agreement among one another and with the experimental value observed with a band maximum at 36 900 cm(-1). For the nuclear shielding (15)N the corresponding gas-water chemical shift obtained using the solute pyrimidine surrounded by 9 explicit water molecules embedded in the electrostatic field of the remaining 491 molecules give the statistically converged values of 24.4 +/- 0.8 and 28.5 +/- 0.8 ppm, compared with the inferred experimental value of 19 +/- 2 ppm. Considering the simplicity of the PCM over the iterative polarization this is an important aspect and the computational savings point to the possibility of dealing with larger solute molecules. This PCM-MM/QM approach reconciles the simplicity of the PCM model with the reliability of the combined QM/MM approaches.

Coexistence of interacting opinions in a generalized Sznajd model

The Sznajd model is a sociophysics model that mimics the propagation of opinions in a closed society, where the interactions favor groups of agreeing people. It is based in the Ising and Potts ferromagnetic models and, although the original model used only linear chains, it has since been adapted to general networks. This model has a very rich transient, which has been used to model several aspects of elections, but its stationary states are always consensus states. In order to model more complex behaviors, we have, in a recent work, introduced the idea of biases and prejudices to the Sznajd model by generalizing the bounded confidence rule, which is common to many continuous opinion models, to what we called confidence rules. In that work we have found that the mean field version of this model (corresponding to a complete network) allows for stationary states where noninteracting opinions survive, but never for the coexistence of interacting opinions. In the present work, we provide networks that allow for the coexistence of interacting opinions for certain confidence rules. Moreover, we show that the model does not become inactive; that is, the opinions keep changing, even in the stationary regime. This is an important result in the context of understanding how a rule that breeds local conformity is still able to sustain global diversity while avoiding a frozen stationary state. We also provide results that give some insights on how this behavior approaches the mean field behavior as the networks are changed.

Clean preparation of methyl esters in one-step oxidative esterification of primary alcohols catalyzed by supported gold nanoparticles

Methyl esters were prepared by the clean, one-step catalytic esterification of primary alcohols using molecular oxygen as a green oxidant and a newly developed SiO(2)-supported gold nanoparticle catalyst. The catalyst was highly active and selective in a broad range of pressure and temperature. At 3 atm O(2) and 130 degrees C benzyl alcohol was converted to methyl benzoate with 100% conversion and 100% selectivity in 4 h of reaction. This catalytic process is much ""greener"" than the conventional reaction routes because it avoids the use of stoichiometric environmentally unfriendly oxidants, usually required for alcohol oxidation, and the use of strong acids or excess of reactants or constant removal of products required to shift the equilibrium to the desired esterification product.

Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest pi-pi* transition

A combined and sequential use of Monte Carlo simulations and quantum mechanical calculations is made to analyze the spectral shift of the lowest pi-pi* transition of phenol in water. The solute polarization is included using electrostatic embedded calculations at the MP2/aug-cc-pVDZ level giving a dipole moment of 2.25 D, corresponding to an increase of 76% compared to the calculated gas-phase value. Using statistically uncorrelated configurations sampled from the MC simulation,first-principle size-extensive calculations are performed to obtain the solvatochromic shift. Analysis is then made of the origin of the blue shift. Results both at the optimized geometry and in room-temperature liquid water show that hydrogen bonds of water with phenol promote a red shift when phenol is the proton-donor and a blue shift when phenol is the proton-acceptor. In the case of the optimized clusters the calculated shifts are in very good agreement with results obtained from mass-selected free jet expansion experiments. In the liquid case the contribution of the solute-solvent hydrogen bonds partially cancels and the total shift obtained is dominated by the contribution of the outer solvent water molecules. Our best result, including both inner and outer water molecules, is 570 +/- 35 cm(-1), in very good agreement with the small experimental shift of 460 cm(-1) for the absorption maximum.

Quantitative constraints on the transport properties of hot partonic matter from semi-inclusive single high transverse momentum pion suppression in Au plus Au collisions at root S(NN)=200 GeV

The PHENIX experiment has measured the suppression of semi-inclusive single high-transverse-momentum pi(0)'s in Au+Au collisions at root s(NN) = 200 GeV. The present understanding of this suppression is in terms of energy loss of the parent (fragmenting) parton in a dense color-charge medium. We have performed a quantitative comparison between various parton energy-loss models and our experimental data. The statistical point-to-point uncorrelated as well as correlated systematic uncertainties are taken into account in the comparison. We detail this methodology and the resulting constraint on the model parameters, such as the initial color-charge density dN(g)/dy, the medium transport coefficient <(q) over cap >, or the initial energy-loss parameter epsilon(0). We find that high-transverse-momentum pi(0) suppression in Au+Au collisions has sufficient precision to constrain these model-dependent parameters at the +/- 20-25% (one standard deviation) level. These constraints include only the experimental uncertainties, and further studies are needed to compute the corresponding theoretical uncertainties.

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.

Aetherlike Lorentz-breaking actions

We show that CPT-even aetherlike Lorentz-breaking actions, for the scalar and electromagnetic fields, are generated via their appropriate Lorentz-breaking coupling to spinor fields, in three, four, and five space-time dimensions. Besides, we also show that aetherlike terms for the spinor field can be generated as a consequence of the same couplings. We discuss the dispersion relations in the theories with aetherlike Lorentz-breaking terms and find the tree-level effective (Breit) potential for fermion scattering and the one-loop effective potential corresponding to the action of the scalar field.

Hydro-kinetic approach to relativistic heavy ion collisions

We develop a combined hydro-kinetic approach which incorporates a hydrodynamical expansion of the systems formed in A + A collisions and their dynamical decoupling described by escape probabilities. The method corresponds to a generalized relaxation time (tau(rel)) approximation for the Boltzmann equation applied to inhomogeneous expanding systems; at small tau(rel) it also allows one to catch the viscous effects in hadronic component-hadron-resonance gas. We demonstrate how the approximation of sudden freeze-out can be obtained within this dynamical picture of continuous emission and find that hypersurfaces, corresponding to a sharp freeze-out limit, are momentum dependent. The pion m(T) spectra are computed in the developed hydro-kinetic model, and compared with those obtained from ideal hydrodynamics with the Cooper-Frye isothermal prescription. Our results indicate that there does not exist a universal freeze-out temperature for pions with different momenta, and support an earlier decoupling of higher p(T) particles. By performing numerical simulations for various initial conditions and equations of state we identify several characteristic features of the bulk QCD matter evolution preferred in view of the current analysis of heavy ion collisions at RHIC energies.

Entanglement and classical instabilities: Fingerprints of electron-hole-to-exciton phase transition in a simple model

We propose a schematic model to study the formation of excitons in bilayer electron systems. The phase transition is signalized both in the quantum and classical versions of the model. In the present contribution we show that not only the quantum ground state but also higher energy states, up to the energy of the corresponding classical separatrix orbit, ""sense"" the transition. We also show two types of one-to-one correspondences in this system: On the one hand, between the changes in the degree of entanglement for these low-lying quantum states and the changes in the density of energy levels; on the other hand, between the variation in the expected number of excitons for a given quantum state and the behavior of the corresponding classical orbit.

Aspects of a noncommutative scalar/tensor duality

We study the noncommutative massless Kalb-Ramond gauge field coupled to a dynamical U(1) gauge field in the adjoint representation together with a compensating vector field. We derive the Seiberg-Witten map and obtain the corresponding mapped action to first order in theta. The (emergent) gravity structure found in other situations is not present here. The off-shell dual scalar theory is derived and it does not coincide with the Seiberg-Witten mapped scalar theory. Dispersion relations are also discussed. The p-form generalization of the Seiberg-Witten map to order theta is also derived.

Magnetic properties of Fe(3)O(4) nanoparticles coated with oleic and dodecanoic acids

Magnetic nanoparticles (NP) of magnetite (Fe(3)O(4)) coated with oleic acid (OA) and dodecanoic acid (DA) were synthesized and investigated through transmission electron microscopy (TEM), magnetization M, and ac magnetic susceptibility measurements. The OA coated samples were produced with different magnetic concentrations (78%, 76%, and 65%) and the DA sample with 63% of Fe(3)O(4). Images from TEM indicate that the NP have a nearly spherical geometry and mean diameter similar to 5.5 nm. Magnetization measurements, performed in zero-field cooled (ZFC) and field cooled processes under different external magnetic fields H, exhibited a maximum at a given temperature T(B) in the ZFC curves, which depends on the NP coating (OA or DA), magnetite concentration, and H. The temperature T(B) decreases monotonically with increasing H and, for a given H, the increase in the magnetite concentration results in an increase in T(B). The observed behavior is related to the dipolar interaction between NP, which seems to be an important mechanism in all samples studied. This is supported by the results of the ac magnetic susceptibility chi(ac) measurements, where the temperature in which chi' peaks for different frequencies follows the Vogel-Fulcher model, a feature commonly found in systems with dipolar interactions. Curves of H versus T(B)/T(B) (H=0) for samples with different coatings and magnetite concentrations collapse into a universal curve, indicating that the qualitative magnetic behavior of the samples may be described by the NP themselves, instead of the coating or the strength of the dipolar interaction. Below T(B), M versus H curves show a coercive field (H(C)) that increases monotonically with decreasing temperature. The saturation magnetization (M(S)) follows the Bloch's law and values of M(S) at room temperature as high as 78 emu/g were estimated, a result corresponding to similar to 80% of the bulk value. The overlap of M/M(S) versus H/T curves for a given sample and the low H(C) at high temperatures suggest superparamagnetic behavior in all samples studied. The overlap of M/M(S) versus H curves at constant temperature for different samples indicates that the NP magnetization behavior is preserved, independently of the coating and magnetite concentration. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3311611]

alpha plus alpha scattering reexamined in the context of the Sao Paulo potential

We have analyzed a large set of alpha + alpha elastic scattering data for bombarding energies ranging from 0.6 to 29.5 MeV. Because of the complete lack of open reaction channels, the optical interaction at these energies must have a vanishing imaginary part. Thus, this system is particularly important because the corresponding elastic scattering cross sections are very sensitive to the real part of the interaction. The data were analyzed in the context of the velocity-dependent Sao Paulo potential, which is a successful theoretical model for the description of heavy-ion reactions from sub-barrier to intermediate energies. We have verified that, even in this low-energy region, the velocity dependence of the model is quite important for describing the data of the alpha + alpha system.

Quantum and pseudoclassical descriptions of nonrelativistic spinning particles in noncommutative space

We construct a nonrelativistic wave equation for spinning particles in the noncommutative space (in a sense, a theta modification of the Pauli equation). To this end, we consider the nonrelativistic limit of the theta-modified Dirac equation. To complete the consideration, we present a pseudoclassical model (a la Berezin-Marinov) for the corresponding nonrelativistic particle in the noncommutative space. To justify the latter model, we demonstrate that its quantization leads to the theta-modified Pauli equation. We extract theta-modified interaction between a nonrelativistic spin and a magnetic field from such a Pauli equation and construct a theta modification of the Heisenberg model for two coupled spins placed in an external magnetic field. In the framework of such a model, we calculate the probability transition between two orthogonal Einstein-Podolsky-Rosen states for a pair of spins in an oscillatory magnetic field and show that some of such transitions, which are forbidden in the commutative space, are possible due to the space noncommutativity. This allows us to estimate an upper bound on the noncommutativity parameter.

Quasi-elastic barrier distribution of the (17)O+(64)Zn system and the derivation of the (17)O nuclear matter diffuseness

The quasi-elastic excitation function for the (17)O+(64)Zn system was measured at energies near and below the Coulomb barrier, at the backward angle theta(lab) = 161 degrees. The corresponding quasi-elastic barrier distribution was derived. The excitation function for the neutron stripping reactions was also measured, at the same angle and energies, and the experimental values of the spectroscopic factors were deduced by fitting the data. A reasonably good agreement was obtained between the experimental quasi-elastic barrier distribution with the coupled-channel calculations including a very large number of channels. Of the channels investigated, three dominated the coupling matrix: two inelastic channels, (64)Zn(2(1)(+)) and (17)O(1/(+)(2)), and one-neutron transfer channel, particularly the first one. On the other hand, a very good agreement is obtained when we use a nuclear diffuseness for the (17)O nucleus larger than the one for (16)O. We verify that quasi-elastic barrier distribution is a sensitive tool for determining nuclear matter diffuseness.