One-Centre-Expansion Self-Consistent-Field Calculations on HCl. Part I.

The 71-or.bital OCE-SCF calculation re.ported by Moccia8 has been repeated with electron repulsion integrals stored to greater precision: for the energy, effective field gradient, viirial theorem, dipole moment, molecrular quadrupole moment etc. the results are considerably altered and generally improved. A series of OCE bases for HCl has been constructed by adding STO\u27s to a basis proposed by Gilbert and Wahl for Cl2 33 • In ithe largest basis, 29-orbitals, the total energy -460.068938 au art the equilibrium internuclear distance is lower than that in the 71- -orbital basis, -460.052595 au. The two bases are compared with experiment and with the results from Two-Centre-Expansion theory, in order to assess their relative validity and usefulness

One-Centre-Expansion Self-Consistent-Field Calculations on HCl. Part I.

The 71-or.bital OCE-SCF calculation re.ported by Moccia8 has been repeated with electron repulsion integrals stored to greater precision: for the energy, effective field gradient, viirial theorem, dipole moment, molecrular quadrupole moment etc. the results are considerably altered and generally improved. A series of OCE bases for HCl has been constructed by adding STO\u27s to a basis proposed by Gilbert and Wahl for Cl2 33 • In ithe largest basis, 29-orbitals, the total energy -460.068938 au art the equilibrium internuclear distance is lower than that in the 71- -orbital basis, -460.052595 au. The two bases are compared with experiment and with the results from Two-Centre-Expansion theory, in order to assess their relative validity and usefulness

Analysis of the Electric Field Gradient, EFG, at the Cl Nucleus from OCE-SCF Wavefunctions One-Centre-Expansion Self-Consistent-Field Calculations on HCI. Part 2

The 29-orbital one-centre-expansion self-consistent-field; OCE- SCF, basis for HCP which gave a lower energy than a 71-orbital basis,2 was used to calculate the electric field gradient, EFG, at the Cl atom in HCl and in c1-. The 29-orbital basis set1 gave an \u27 electronic EFG of 3.4942 au, compared to the experimental value3 of 3.4908 au. Calculations on c1- showed that the 71-orbital basis was badly chosen for the second electron shell. The effect of the basis on the 4cr and 5cr MO\u27s is discussed, and the qelec is analysed by orbital-pair type

Using historical lesion volume data in the design of a new phase II clinical trial in acute stroke

<p><b>Background and Purpose:</b> Clinical research into the treatment of acute stroke is complicated, is costly, and has often been unsuccessful. Developments in imaging technology based on computed tomography and magnetic resonance imaging scans offer opportunities for screening experimental therapies during phase II testing so as to deliver only the most promising interventions to phase III. We discuss the design and the appropriate sample size for phase II studies in stroke based on lesion volume.</p> <p><b>Methods:</b> Determination of the relation between analyses of lesion volumes and of neurologic outcomes is illustrated using data from placebo trial patients from the Virtual International Stroke Trials Archive. The size of an effect on lesion volume that would lead to a clinically relevant treatment effect in terms of a measure, such as modified Rankin score (mRS), is found. The sample size to detect that magnitude of effect on lesion volume is then calculated. Simulation is used to evaluate different criteria for proceeding from phase II to phase III.</p> <p><b>Results:</b> The odds ratios for mRS correspond roughly to the square root of odds ratios for lesion volume, implying that for equivalent power specifications, sample sizes based on lesion volumes should be about one fourth of those based on mRS. Relaxation of power requirements, appropriate for phase II, lead to further sample size reductions. For example, a phase III trial comparing a novel treatment with placebo with a total sample size of 1518 patients might be motivated from a phase II trial of 126 patients comparing the same 2 treatment arms.</p> <p><b>Discussion:</b> Definitive phase III trials in stroke should aim to demonstrate significant effects of treatment on clinical outcomes. However, more direct outcomes such as lesion volume can be useful in phase II for determining whether such phase III trials should be undertaken in the first place.</p&gt

Lipkin translational-symmetry restoration in the mean-field and energy-density-functional methods

Based on the 1960 idea of Lipkin, the minimization of energy of a symmetry-restored mean-field state is equivalent to the minimization of a corrected energy of a symmetry-broken state with the Peierls-Yoccoz mass. It is interesting to note that the "unphysical" Peierls-Yoccoz mass, and not the true mass, appears in the Lipkin projected energy. The Peierls-Yoccoz mass can be easily calculated from the energy and overlap kernels, which allows for a systematic, albeit approximate, restoration of translational symmetry within the energy-density formalism. Analogous methods can also be implemented for all other broken symmetries.Comment: 15 LaTeX pages, 8 eps figures, submitted to Journal of Physics

Dialogue as Moral Paradigm: Paths Toward Intercultural Transformation

The Council of Europe’s 2008 White Paper on Intercultural Dialogue: ‘living together as equals in dignity’ points to the need for shared values upon which intercultural dialogue might rest. In order, however, to overcome the monologic separateness that threatens community, we must educate ourselves to recognize the dialogism of our humanity and to engage in deep encounters with others with a mature skepticism of all dogmatisms, including our own. In order to aid us in reaching the necessary insight, the author calls upon Bakhtin’s ideas of the dialogism of every utterance and of the unity and heteroglossia of language, Gadamer’s hermeneutical experience that shakes us loose from what we think we know, and Levinas’s description of that transcendent ideal of a dialogue beyond reciprocity. These perspectives break open our certainty that tribalism and individualism are fundamental, placing them instead as secondary phenomena that, though powerful, pronounce neither the initial nor the final word on our life together

Dynamical Spin Response Functions for Heisenberg Ladders

We present the results of a numerical study of the 2 by L spin 1/2 Heisenberg ladder. Ground state energies and the singlet-triplet energy gaps for L = (4-14) and equal rung and leg interaction strengths were obtained in a Lanczos calculation and checked against earlier calculations by Barnes et al. (even L up to 12). A related moments technique is then employed to evaluate the dynamical spin response for L=12 and a range of rung to leg interaction strength ratios (0 - 5). We comment on two issues, the need for reorthogonalization and the rate of convergence, that affect the numerical utility of the moments treatment of response functions.Comment: Revtex, 3 figure