Potential surfaces for O atom-polymer reactions

Ab initio quantum chemistry methods are used to study the energetics of interactions of O atoms with organic compounds. Polyethylene (CH2)n has been chosen as the model system to study the interactions of O(3P) and O(1D) atoms with polymers. In particular, H abstraction is investigated and polyethylene is represented by a C3 (propane) oligomeric model. The gradient method, as implemented in the GRADSCF package of programs, is used to determine the geometries and energies of products and reactants. The saddle point, barrier geometry is determined by minimizing the squares of the gradients of the potential with respect to the internal coordinates. To correctly describe the change in bonding during the reaction at least a two configuration MCSCF (multiconfiguration self consistent field) or GVB (generalized valence bond) wave function has to be used. Basis sets include standard Pople and Dunning sets, however, increased with polarization functions and diffuse p functions on both the C and O atoms. The latter is important due to the O(-) character of the wave function at the saddle point and products. Normal modes and vibrational energy levels are given for the reactants, saddle points and products. Finally, quantitative energetics are obtained by implementing a small CAS (complete active space) approach followed by limited configuration interaction (CI) calculations. Comparisons are made with available experimental data

Novel Quark Fragmentation Functions and the Nucleon's Transversity Distribution

We define twist-two and twist-three quark fragmentation functions in Quantum Chromodynamics (QCD) and study their physical implications. Using this formalism we show how the nucleon's transversity distribution can be measured in single pion inclusive electroproduction.Comment: 10 pages, uses PHYZZX macro package, 2 PostScript figures (added using FIGURES). MIT-CTP-215

On the relation between nuclear and nucleon Structure Functions and their moments

Calculations of nuclear Structure Functions (SF) F_k^A(x,Q^2) routinely exploit a generalized convolution, involving the SF for nucleons F_k^N and the linking SF f^{PN,A} of a fictitious nucleus, composed of point-particles, with the latter usually expressed in terms of hadronic degrees of freedom. For finite Q^2 the approach seemed to be lacking a solid justification and the same is the case for recently proposed, effective nuclear parton distribution functions (pdf), which exactly reproduce the above-mentioned hadronically computed F_k^A. Many years ago Jaffe and West proved the above convolution in the Plane Wave Impulse Approximation (PWIA) for the nuclear components in the convolution. In the present note we extend the above proof to include classes of nuclear Final State Interactions (FSI). One and the same function appears to relate parton distribution functions (pdf) in nuclei and nucleons, and SF for nuclear targets and for nucleons. That relation is the previously conjectured one,with an entirely different interpretation of f^{PN,A}. We conclude with an extensive analysis of moments of nuclear SF based on the generalized convolution. Characteristics of those moments are shown to be quite similar to the same for a nucleon. We conclude that the above evidences asymptotic freedom of a nucleon in a medium and not of a composite nucleus.Comment: 18 pages, 9 figure

Parton distribution functions from nonlocal light-cone operators with definite twist

We introduce the chiral-even and chiral-odd quark distributions as forward matrix elements of related bilocal quark operators with well-defined (geometric) twist. Thereby, we achieve a Lorentz invariant classification of these distributions which differ from the conventional ones by explicitly taking into account the necessary trace terms. The relations between both kinds of distribution functions are given and the mismatch between their different definition of twist is discussed. Wandzura-Wilczek--like relations between the conventional distributions (based on dynamical twist) are derived by means of geometric twist distribution functions.Comment: 17 pages, REVTEX, Extended version, The Introduction has been rewritten, Setion V "Wandzura-Wilczek--like relations" and App. B are added; Sign errors are correcte

Casimir effect for curved geometries: PFA validity limits

We compute Casimir interaction energies for the sphere-plate and cylinder-plate configuration induced by scalar-field fluctuations with Dirichlet boundary conditions. Based on a high-precision calculation using worldline numerics, we quantitatively determine the validity bounds of the proximity force approximation (PFA) on which the comparison between all corresponding experiments and theory are based. We observe the quantitative failure of the PFA on the 1% level for a curvature parameter a/R > 0.00755. Even qualitatively, the PFA fails to predict reliably the correct sign of genuine Casimir curvature effects. We conclude that data analysis of future experiments aiming at a precision of 0.1% must no longer be based on the PFA.Comment: 4 pages, 4 figure

Target mass corrections to matrix elements in nucleon spin structure functions

Target mass corrections to the twist-4 terms $\tilde f_2^{p,n,d}$ as well as to the leading-twist $\tilde a_2$ are discussed.Comment: 7 pages and 2 figure

Polarization states of polydomain epitaxial Pb(Zr1-xTix)O3 thin films and their dielectric properties

Ferroelectric and dielectric properties of polydomain (twinned) single-crystal Pb(Zr1-xTix)O3 thin films are described with the aid of a nonlinear thermodynamic theory, which has been developed recently for epitaxial ferroelectric films with dense laminar domain structures. For Pb(Zr1-xTix)O3 (PZT) films with compositions x = 0.9, 0.8, 0.7, 0.6, 0.5, and 0.4, the "misfit strain-temperature" phase diagrams are calculated and compared with each other. It is found that the equilibrium diagrams of PZT films with x > 0.7 are similar to the diagram of PbTiO3 films. They consist of only four different stability ranges, which correspond to the paraelectric phase, single-domain tetragonal ferroelectric phase, and two pseudo-tetragonal domain patterns. In contrast, at x = 0.4, 0.5, and 0.6, the equilibrium diagram displays a rich variety of stable polarization states, involving at least one monoclinic polydomain state. Using the developed phase diagrams, the mean out-of-plane polarization of a poled PZT film is calculated as a function of the misfit strain and composition. Theoretical results are compared with the measured remanent polarizations of PZT films grown on SrTiO3. Dependence of the out-of-plane dielectric response of PZT films on the misfit strain in the heterostructure is also reported.Comment: 23 pages, 4 figure

Casimir interaction between a plate and a cylinder

We find the exact Casimir force between a plate and a cylinder, a geometry intermediate between parallel plates, where the force is known exactly, and the plate--sphere, where it is known at large separations. The force has an unexpectedly weak decay \sim L/(H^3 \ln(H/R)) at large plate--cylinder separations H (L and R are the cylinder length and radius), due to transverse magnetic modes. Path integral quantization with a partial wave expansion additionally gives a qualitative difference for the density of states of electric and magnetic modes, and corrections at finite temperatures.Comment: 4 pages, 3 figure

Spin structure and longitudinal polarization of hyperon in e+e- annihilation at high energies

Longitudinal polarizations of different kinds of hyperons produced in e+e- annihilation at LEP I and LEP II energies in different event samples are calculated using two different pictures for the spin structure of hyperon: that drawn from polarized deep inelastic lepton-nucleon scattering data or that using SU(6) symmetric wave functions. The result shows that measurements of such polarizations should provide useful information to the question of which picture is more suitable in describing the spin effects in the fragmentation processes.Comment: 26 pages with 10 figures. Submitted to Phys. Rev.