Electron localisation in static and time-dependent one-dimensional model systems

Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can vary considerably between different ground-state systems, and can also be strongly disrupted, as a function of time, when a system is driven by an applied electric field. We use our new measure to assess the well-known electron localization function (ELF), both in its approximate single-particle form (often applied within density-functional theory) and its full many-particle form. The full ELF always gives an excellent description of localization, but the approximate ELF fails in time-dependent situations, even when the exact Kohn-Sham orbitals are employed.Comment: 7 pages, 4 figure

Understanding thio-effects in simple phosphoryl systems : role of solvent effects and nucleophile charge.

Recent experimental work (J. Org. Chem., 2012, 77, 5829) demonstrated pronounced differences in measured thio-effects for the hydrolysis of (thio)phosphodichloridates by water and hydroxide nucleophiles. In the present work, we have performed detailed quantum chemical calculations of these reactions, with the aim of rationalizing the molecular bases for this discrimination. The calculations highlight the interplay between nucleophile charge and transition state solvation in SN2(P) mechanisms as the basis of these differences, rather than a change in mechanism

Determination of the stiffness of the nuclear symmetry energy from isospin diffusion

With an isospin- and momentum-dependent transport model, we find that the degree of isospin diffusion in heavy ion collisions at intermediate energies is affected by both the stiffness of the nuclear symmetry energy and the momentum dependence of the nucleon potential. Using a momentum dependence derived from the Gogny effective interaction, recent experimental data from NSCL/MSU on isospin diffusion are shown to be consistent with a nuclear symmetry energy given by $E_{\text{sym}}(\rho)\approx 31.6(\rho /\rho_{0})^{1.05}$ at subnormal densities. This leads to a significantly constrained value of about -550 MeV for the isospin-dependent part of the isobaric incompressibility of isospin asymmetric nuclear matter.Comment: 4 pages, 4 figures, 1 table, revised version, to appear in PR

Spherical structures on torus knots and links

The present paper considers two infinite families of cone-manifolds endowed with spherical metric. The singular strata is either the torus knot ${\rm t}(2n+1, 2)$ or the torus link ${\rm t}(2n, 2)$. Domains of existence for a spherical metric are found in terms of cone angles and volume formul{\ae} are presented.Comment: 17 pages, 5 figures; typo

Reconstructing the global topology of the universe from the cosmic microwave background

If the universe is multiply-connected and sufficiently small, then the last scattering surface wraps around the universe and intersects itself. Each circle of intersection appears as two distinct circles on the microwave sky. The present article shows how to use the matched circles to explicitly reconstruct the global topology of space.Comment: 6 pages, 2 figures, IOP format. To be published in the proceedings of the Cleveland Cosmology and Topology Workshop 17-19 Oct 1997. Submitted to Class. Quant. Gra

The maximal tubes under the deformations of a class of 3-dimensional hyperbolic cone-manifolds

Recently, Hodgson and Kerckhoff found a small bound on Dehn surgered 3-manifolds from hyperbolic knots not admitting hyperbolic structures using deformations of hyperbolic cone-manifolds. They asked whether the area normalized meridian length squared of maximal tubular neighborhoods of the singular locus of the cone-manifold is decreasing and that summed with the cone angle squared is increasing as we deform the cone-angles. We confirm this near 0 cone-angles for an infinite family of hyperbolic cone-manifolds obtained by Dehn surgeries along the Whitehead link complements. The basic method is based on explicit holonomy computations using the A-polynomials and finding the maximal tubes. One of the key tool is the Taylor expression of a geometric component of the zero set of the A-polynomial in terms of the cone-angles. We also show a sequence of Taylor expressions for Dehn surgered manifolds converges to one for the limit hyperbolic manifold.Comment: 27 pages, 10 figure

Effects of Management Strategies on Seed Production and Seedling Recruitment in Birdsfoot Trefoil-White Clover Mixtures

The effects of grazing management on seed production, seed bank size and seedling emergence patterns of Trifolium repens cv. Zapicán (WC) and Lotus corniculatus cv. San Gabriel (BFT) oversown swards were evaluated. A complete randomized block design with 4 replicate blocks was used, in which 4 grazing strategies (grazing all year (SI), summer spelling for seed production (S2), winter rest plus summer spelling (S3) and autumn rest plus summer spelling (S4)), were combined with two defoliation severalties (4 and 10 cm height post-grazing residuals). Plots of 110 m2 were grazed monthly by sheep. Seed production, soil seed bank and seedling emergence were monitored from April 1998 to August 1999. In both species, summer spelling for seed production improved seed yield, especially in BFT. Severe defoliation (4 cm) reduced seed inputs drastically (46% in BFT and 64% in WC). 1000 seed weight was only affected by defoliation severity in WC (0.544 and 0.562 g for 4 and 10 cm height respectively). Potential seedling emergence, between June and December from soil seed bank, was 44 and 35% in BFT and WC, respectively. Seedling emergence of Lotus corniculatus increased under high seed production levels (S3), and also it was improved under intensive grazing during autumn and winter. There were no effects on Trifolium repens seedling emergence. Soil seed bank can preserve seedling recruitment rates in the short term, but maintenance of species balance will depend on seeding spelling management