Electronic properties of liquid ammonia: A sequential molecular dynamics/quantum mechanics approach

The electronic properties of liquid ammonia are investigated by a sequential molecular dynamics/quantum mechanics approach. Quantum mechanics calculations for the liquid phase are based on a reparametrized hybrid exchange-correlation functional that reproduces the electronic properties of ammonia clusters [(NH(3))(n); n=1-5]. For these small clusters, electron binding energies based on Green's function or electron propagator theory, coupled cluster with single, double, and perturbative triple excitations, and density functional theory (DFT) are compared. Reparametrized DFT results for the dipole moment, electron binding energies, and electronic density of states of liquid ammonia are reported. The calculated average dipole moment of liquid ammonia (2.05 +/- 0.09 D) corresponds to an increase of 27% compared to the gas phase value and it is 0.23 D above a prediction based on a polarizable model of liquid ammonia [Deng , J. Chem. Phys. 100, 7590 (1994)]. Our estimate for the ionization potential of liquid ammonia is 9.74 +/- 0.73 eV, which is approximately 1.0 eV below the gas phase value for the isolated molecule. The theoretical vertical electron affinity of liquid ammonia is predicted as 0.16 +/- 0.22 eV, in good agreement with the experimental result for the location of the bottom of the conduction band (-V(0)=0.2 eV). Vertical ionization potentials and electron affinities correlate with the total dipole moment of ammonia aggregates. (c) 2008 American Institute of Physics.

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]

Hard thermal loops in static external fields

We examine, in the imaginary-time formalism, the high temperature behavior of n-point thermal loops in static Yang-Mills and gravitational fields. We show that in this regime, any hard thermal loop gives the same leading contribution as the one obtained by evaluating the loop integral at zero external energies and momenta.

Deciphering the spin of new resonances in Higgsless models

We study the potential of the CERN large hadron collider to probe the spin of new massive vector boson resonances predicted by Higgsless models. We consider its production via weak boson fusion which relies only on the coupling between the new resonances and the weak gauge bosons. We show that the large hadron collider will be able to unravel the spin of the particles associated with the partial restoration of unitarity in vector boson scattering for integrated luminosities of 150-560 fb(-1), depending on the new state mass and on the method used in the analyses.

Kinetic energy sum spectra in nonmesonic weak decay of hypernuclei

We evaluate the coincidence spectra in the nonmesonic weak decay (NMWD) Lambda N -> nN of Lambda hypernuclei (4)(Lambda)He, (5)(Lambda)He, (12)(Lambda)C, (16)(Lambda)O, and (28)(Lambda)Si, as a function of the sum of kinetic energies E(nN)=E(n)+E(N) for N=n,p. The strangeness-changing transition potential is described by the one-meson-exchange model, with commonly used parametrization. Two versions of the independent-particle shell model (IPSM) are employed to account for the nuclear structure of the final residual nuclei. They are as follows: (a) IPSM-a, where no correlation, except for the Pauli principle, is taken into account and (b) IPSM-b, where the highly excited hole states are considered to be quasistationary and are described by Breit-Wigner distributions, whose widths are estimated from the experimental data. All np and nn spectra exhibit a series of peaks in the energy interval 110 MeV < E(nN)< 170 MeV, one for each occupied shell-model state. Within the IPSM-a, and because of the recoil effect, each peak covers an energy interval proportional to A(-1) , going from congruent to 4 MeV for (28)(Lambda)Si to congruent to 40 MeV for (4)(Lambda)He. Such a description could be pretty fair for the light (4)(Lambda)He and (5)(Lambda)He hypernuclei. For the remaining, heavier, hypernuclei it is very important, however, to consider as well the spreading in strength of the deep-hole states and bring into play the IPSM-b approach. Notwithstanding the nuclear model that is employed the results depend only very weakly on the details of the dynamics involved in the decay process proper. We propose that the IPSM is the appropriate lowest-order approximation for the theoretical calculations of the of kinetic energy sum spectra in the NMWD. It is in comparison to this picture that one should appraise the effects of the final-state interactions and of the two-nucleon-induced decay mode.

Determination of the spin of new resonances in electroweak gauge boson pair production at the LHC

The appearance of spin-1 resonances associated with the electroweak symmetry breaking sector is expected in many extensions of the standard model. We analyze the CERN Large Hadron Collider potential to probe the spin of possible new charged and neutral vector resonances through the purely leptonic processes pp -> Z' -> l(+) l'(-) E(T), and pp -> W' -> l'(+/-) l(+) l(-) E(T), with l, l' = e or mu. We perform a model-independent analysis and demonstrate that the spin of the new states can be determined with 99% C. L. in a large fraction of the parameter space where these resonances can be observed with 100 fb(-1). We show that the best sensitivity to the spin is obtained by directly studying correlations between the final state leptons, without the need of reconstructing the events in their center-of-mass frames.

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.

Local approximations for polarization potentials

We discuss the derivation of an equivalent polarization potential independent of angular momentum l for use in the optical Schrodinger equation that describes the elastic scattering of heavy ions. Three different methods are used for this purpose. Application of our theory to the low energy scattering of light heavy-ion systems at near-barrier energies is made. It is found that the notion of an l-independent polarization potential has some validity but cannot be a good substitute for the l-dependent local equivalent Feshbach polarization potential.

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.

Gradient-dependent density functionals of the Perdew-Burke-Ernzerhof type for atoms, molecules, and solids

One of the standard generalized-gradient approximations (GGAs) in use in modern electronic-structure theory [Perdew-Burke-Ernzerhof (PBE) GGA] and a recently proposed modification designed specifically for solids (PBEsol) are identified as particular members of a family of functionals taking their parameters from different properties of homogeneous or inhomogeneous electron liquids. Three further members of this family are constructed and tested, together with the original PBE and PBEsol, for atoms, molecules, and solids. We find that PBE, in spite of its popularity in solid-state physics and quantum chemistry, is not always the best performing member of the family and that PBEsol, in spite of having been constructed specifically for solids, is not the best for solids. The performance of GGAs for finite systems is found to sensitively depend on the choice of constraints stemming from infinite systems. Guidelines both for users and for developers of density functionals emerge from this work.

Adiabatic intramolecular movements for water systems

An effective treatment of the intramolecular degrees of freedom is presented for water, where these modes are decoupled from the intermolecular ones, ""adiabatically"" allowing these coordinates to be positioned at their local minimum of the potential energy surface. We perform ab initio Monte Carlo simulations with the configurational energies obtained via density functional theory. We study a water dimer as a prototype system, and even in this simple case the intramolecular relaxations are very important to properly describe properties such as the dipole moment. We show that rigid simulations do not correctly sample the phase space, resulting in an average dipole moment smaller than the one obtained with the adiabatic model, which is closer to the experimental result. (c) 2008 American Institute of Physics.

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.

First-principles study of the adsorption of atomic and molecular hydrogen on BC(2)N nanotubes

The adsorption of atomic and molecular hydrogen on armchair and zigzag boron carbonitride nanotubes is investigated within the ab initio density functional theory. The adsorption of atomic H on the BC(2)N nanotubes presents properties which are promising for nanoelectronic applications. Depending on the adsorption site for the H, the Fermi energy moves toward the bottom of the conduction band or toward the top of the valence band, leading the system to exhibit donor or acceptor characteristics, respectively. The H(2) molecules are physisorbed on the BC(2)N surface for both chiralities. The binding energies for the H(2) molecules are slightly dependent on the adsorption site, and they are near to the range to work as a hydrogen storage medium.

(7,9,10)Be elastic scattering and total reaction cross sections on a (12)C target

Elastic scattering angular distributions for (7)Be, (9)Be, and (10)Be isotopes on (12)C target were measured at laboratory energies of 18.8, 26.0, and 23.2 MeV, respectively. The analysis was performed in terms of optical model potentials using Woods-Saxon and double-folding form factors. Also, continuum discretized coupled-channels calculations were performed for (7)Be and (9)Be + (12)C systems to infer the role of breakup in the elastic scattering. For the (10)Be + (12)C system, bound states coupled-channels calculations were considered. Moreover, total reaction cross sections were deduced from the elastic scattering analysis and compared with published data on other weakly and tightly bound projectiles elastically scattered on the (12)C target, as a function of energy.