Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: A sequential molecular dynamics/quantum mechanical approach

The dynamic polarizability and optical absorption spectrum of liquid water in the 6-15 eV energy range are investigated by a sequential molecular dynamics (MD)/quantum mechanical approach. The MD simulations are based on a polarizable model for liquid water. Calculation of electronic properties relies on time-dependent density functional and equation-of-motion coupled-cluster theories. Results for the dynamic polarizability, Cauchy moments, S(-2), S(-4), S(-6), and dielectric properties of liquid water are reported. The theoretical predictions for the optical absorption spectrum of liquid water are in good agreement with experimental information.

Inclusive cross section and double helicity asymmetry for pi(0) production in p plus p collisions at root s=62.4 GeV

The PHENIX experiment presents results from the RHIC 2006 run with polarized p + p collisions at root s = 62.4 GeV, for inclusive pi(0) production at midrapidity. Unpolarized cross section results are measured for transverse momenta p(T) = 0.5 to 7 GeV/c. Next-to-leading order perturbative quantum chromodynamics calculations are compared with the data, and while the calculations are consistent with the measurements, next-to-leading logarithmic corrections improve the agreement. Double helicity asymmetries A(LL) are presented for p(T) = 1 to 4 GeV/c and probe the higher range of Bjorken x of the gluon (x(g)) with better statistical precision than our previous measurements at root s = 200 GeV. These measurements are sensitive to the gluon polarization in the proton for 0.06 < x(g) < 0.4.

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.

Suppression Pattern of Neutral Pions at High Transverse Momentum in Au plus Au Collisions at root S(NN)=200 GeV and Constraints on Medium Transport Coefficients

For Au + Au collisions at 200 GeV, we measure neutral pion production with good statistics for transverse momentum, p(T), up to 20 GeV/c. A fivefold suppression is found, which is essentially constant for 5 < p(T) < 20 GeV/c. Experimental uncertainties are small enough to constrain any model-dependent parametrization for the transport coefficient of the medium, e. g., <(q) over cap > in the parton quenching model. The spectral shape is similar for all collision classes, and the suppression does not saturate in Au + Au collisions.

Onset of pi(0) Suppression Studied in Cu plus Cu Collisions at root s(NN)=22.4, 62.4, and 200 GeV

Neutral pion transverse momentum (p(T)) spectra at midrapidity (|y| less than or similar to 0.35) were measured in Cu + Cu collisions at root s(NN) = 22.4, 62.4, and 200 GeV. Relative to pi(0) yields in p + p collisions scaled by the number of inelastic nucleon-nucleon collisions (N(coll)) the pi(0) yields for p(T) greater than or similar to 2 GeV/c in central Cu + Cu collisions are suppressed at 62.4 and 200 GeV whereas an enhancement is observed at 22.4 GeV. A comparison with a jet-quenching model suggests that final state parton energy loss dominates in central Cu + Cu collisions at 62.4 and 200 GeV, while the enhancement at 22.4 GeV is consistent with nuclear modifications in the initial state alone.

Event structure and double helicity asymmetry in jet production from polarized p plus p collisions at root s=200 GeV

We report on the event structure and double helicity asymmetry (A(LL)) of jet production in longitudinally polarized p + p collisions at root s = 200 GeV. Photons and charged particles were measured by the PHENIX experiment at midrapidity vertical bar eta vertical bar < 0.35 with the requirement of a high-momentum (> 2 GeV/c) photon in the event. Event structure, such as multiplicity, p(T) density and thrust in the PHENIX acceptance, were measured and compared with the results from the PYTHIA event generator and the GEANT detector simulation. The shape of jets and the underlying event were well reproduced at this collision energy. For the measurement of jet A(LL), photons and charged particles were clustered with a seed-cone algorithm to obtain the cluster pT sum (p(T)(reco)). The effect of detector response and the underlying events on p(T)(reco) was evaluated with the simulation. The production rate of reconstructed jets is satisfactorily reproduced with the next-to-leading-order and perturbative quantum chromodynamics jet production cross section. For 4< p(T)(reco) < 12 GeV/c with an average beam polarization of < P > = 49% we measured Lambda(LL) = -0.0014 +/- 0.0037(stat) at the lowest p(T)(reco) bin (4-5 GeV= c) and -0.0181 +/- 0.0282(stat) at the highest p(T)(reco) bin (10-12 GeV= c) with a beam polarization scale error of 9.4% and a pT scale error of 10%. Jets in the measured p(T)(reco) range arise primarily from hard-scattered gluons with momentum fraction 0: 02 < x < 0: 3 according to PYTHIA. The measured A(LL) is compared with predictions that assume various Delta G(x) distributions based on the Gluck-Reya-Stratmann-Vogelsang parameterization. The present result imposes the limit -a.1 < integral(0.3)(0.02) dx Delta G(x, mu(2) = GeV2) < 0.4 at 95% confidence level or integral(0.3)(0.002) dx Delta G(x, mu(2) = 1 GeV2) < 0.5 at 99% confidence level.

Identified charged hadron production in p plus p collisions at root s=200 and 62.4 GeV

Transverse momentum distributions and yields for pi(+/-), K(+/-), p, and (p) over bar in p + p collisions at root s = 200 and 62.4 GeV at midrapidity are measured by the PHENIX experiment at the Relativistic Heavy Ion Collider (RHIC). These data provide important baseline spectra for comparisons with identified particle spectra in heavy ion collisions at RHIC. We present the inverse slope parameter T(inv), mean transverse momentum < p(T)>, and yield per unit rapidity dN/dy at each energy, and compare them to other measurements at different root s in p + p and p + (p) over bar collisions. We also present the scaling properties such as m(T) scaling and x(T) scaling on the p(T) spectra between different energies. To discuss the mechanism of the particle production in p + p collisions, the measured spectra are compared to next-to-leading-order or next-to-leading-logarithmic perturbative quantum chromodynamics calculations.

Use of correlated potential harmonic basis functions for the description of the (4)He trimer and small clusters

A correlated many-body basis function is used to describe the (4)He trimer and small helium clusters ((4)HeN) with N = 4-9. A realistic helium dimer potential is adopted. The ground state results of the (4)He dimer and trimer are in close agreement with earlier findings. But no evidence is found for the existence of Efimov state in the trimer for the actual (4)He-(4)He interaction. However, decreasing the potential strength we calculate several excited states of the trimer which exhibit Efimov character. We also solve for excited state energies of these clusters which are in good agreement with Monte Carlo hyperspherical description. (C) 2011 American Institute of Physics. [doi:10.1063/1.3583365]

Formation of atomic carbon chains from graphene nanoribbons

The formation of one-dimensional carbon chains from graphene nanoribbons is investigated using ab initio molecular dynamics. We show under what conditions it is possible to obtain a linear atomic chain via pulling of the graphene nanoribbons. The presence of dimers composed of two-coordinated carbon atoms at the edge of the ribbons is necessary for the formation of the linear chains, otherwise there is simply the full rupture of the structure. The presence of Stone-Wales defects close to these dimers may lead to the formation of longer chains. The local atomic configuration of the suspended atoms indicates the formation of single and triple bonds, which is a characteristic of polyynes.

Amorphous HfO(2) and Hf(1-x)Si(x)O via a melt-and-quench scheme using ab initio molecular dynamics

We have performed ab initio molecular dynamics simulations to generate an atomic structure model of amorphous hafnium oxide (a-HfO(2)) via a melt-and-quench scheme. This structure is analyzed via bond-angle and partial pair distribution functions. These results give a Hf-O average nearest-neighbor distance of 2.2 angstrom, which should be compared to the bulk value, which ranges from 1.96 to 2.54 angstrom. We have also investigated the neutral O vacancy and a substitutional Si impurity for various sites, as well as the amorphous phase of Hf(1-x)Si(x)O(2) for x=0.25, 0375, and 0.5.

Modeling the dichroic absorption band edge and light-induced magnetism in EuTe

The band-edge optical absorption in EuTe is studied in the framework of the 5d conduction band atomic model. Both relaxed antiferromagnetic order, and ferromagnetic order induced by an external magnetic field, were analyzed. For ferromagnetic arrangement, the absorption is characterized by a hugely dichroic doublet of narrow lines. In the antiferromagnetic order, the spectrum is blueshifted, becomes much broader and weaker, and dichroism is suppressed. These results are in excellent qualitative and quantitative agreement with experimental observations on EuTe and EuSe published by us previously [Phys. Rev. B 72, 155337 (2005)]. The possibility of inducing ferromagnetic order by illuminating the material at photon energies resonant with the band gap is also discussed.

Experimental studies of di-jet survival and surface emission bias in Au plus Au collisions via angular correlations with respect to back-to-back leading hadrons

We report first results from an analysis based on a new multi-hadron correlation technique, exploring jet-medium interactions and di-jet surface emission bias at the BNL Relativistic Heavy Ion Collider (RHIC). Pairs of back-to-back high-transverse-momentum hadrons are used for triggers to study associated hadron distributions. In contrast with two-and three-particle correlations with a single trigger with similar kinematic selections, the associated hadron distribution of both trigger sides reveals no modification in either relative pseudorapidity Delta eta or relative azimuthal angle Delta phi from d + Au to central Au + Au collisions. We determine associated hadron yields and spectra as well as production rates for such correlated back-to-back triggers to gain additional insights on medium properties.

Strange and multistrange particle production in Au plus Au collisions at root s(NN)=62.4 GeV

We present results on strange and multistrange particle production in Au + Au collisions at root s(NN) = 62.4 GeV as measured with the STAR detector at RHIC. Midrapidity transverse momentum spectra and integrated yields of K(S)(0), Lambda, Xi, and Omega and their antiparticles are presented for different centrality classes. The particle yields and ratios follow a smooth energy dependence. Chemical freeze-out parameters, temperature, baryon chemical potential, and strangeness saturation factor obtained from the particle yields are presented. Intermediate transverse momentum (p(T)) phenomena are discussed based on the ratio of the measured baryon-to-meson spectra and nuclear modification factor. The centrality dependence of various measurements presented show a similar behavior as seen in Au + Au collisions at root s(NN) = 200 GeV.

K*(0) production in Cu plus Cu and Au plus Au collisions at root s(NN)=62.4 GeV and 200 GeV

We report on K*(0) production at midrapidity in Au + Au and Cu + Cu collisions at root s(NN) = 62.4 and 200 GeV collected by the Solenoid Tracker at the Relativistic Heavy Ion Collider detector. The K*(0) is reconstructed via the hadronic decays K*(0) -> K(+)pi(-) and (K*(0)) over bar -> K(+)pi(-). Transverse momentum, p(T), spectra are measured over a range of p(T) extending from 0.2 GeV/c up to 5 GeV/c. The center-of-mass energy and system size dependence of the rapidity density, dN/dy, and the average transverse momentum, < p(T)>, are presented. The measured N(K*(0))/N(K) and N(phi)/N(K*(0)) ratios favor the dominance of rescattering of decay daughters of K*(0) over the hadronic regeneration for the K*(0) production. In the intermediate p(T) region (2.0 < p(T) < 4.0 GeV/c), the elliptic flow parameter, v(2), and the nuclear modification factor, R(CP), agree with the expectations from the quark coalescence model of particle production.

Parton energy loss in heavy-ion collisions via direct-photon and charged-particle azimuthal correlations

Charged-particle spectra associated with direct photon (gamma(dir)) and pi(0) are measured in p + p and Au + Au collisions at center-of-mass energy root(S)(NN) = 200 GeV with the STAR detector at the Relativistic Heavy Ion Collider. A shower-shape analysis is used to partially discriminate between gamma(dir) and pi(0). Assuming no associated charged particles in the gamma(dir) direction ( near side) and small contribution from fragmentation photons (gamma(frag)), the associated charged-particle yields opposite to gamma(dir) (away side) are extracted. In central Au + Au collisions, the charged-particle yields at midrapidity (vertical bar eta vertical bar < 1) and high transverse momentum (3 < (assoc)(PT) < 16 GeV/c) associated with gamma(dir) and pi(0) (vertical bar eta vertical bar < 0.9, 8 < (trig)(PT) < 16 GeV/c) are suppressed by a factor of 3-5 compared with p + p collisions. The observed suppression of the associated charged particles is similar for gamma(dir) and pi(0) and independent of the gamma(dir) energy within uncertainties. These measurements indicate that, in the kinematic range covered and within our current experimental uncertainties, the parton energy loss shows no sensitivity to the parton initial energy, path length, or color charge.