Proton particle states in the region around 13250Sn82

The decay of ¹³³Sn leading to levels in ¹³³₅₁Sb₈₂, which has one proton outside the closed shell, has been observed at the OSIRIS isotope separator on-line facility. The half-life is 1.47±0.04 sec and the $\text{d}{}_{\mathrm{<mtext>5</mtext><mtext>2</mtext>}}$. level is found at an excitation of 963 keV. The decay of $\text{18±1}\text{sec}{}^{135}\text{Te}$ to one-particle and three-particle levels in ^135₅₃I₈₂ has also been studied.     

The Erd?s-Ko-Rado properties of various graphs containing singletons

Let G=(V,E) be a graph. For r≥1, let be the family of independent vertex r-sets of G. For v∈V(G), let denote the star. G is said to be r-EKR if there exists v∈V(G) such that for any non-star family A of pair-wise intersecting sets in . If the inequality is strict, then G is strictlyr-EKR.Let Γ be the family of graphs that are disjoint unions of complete graphs, paths, cycles, including at least one singleton. Holroyd, Spencer and Talbot proved that, if G∈Γ and 2r is no larger than the number of connected components of G, then G is r-EKR. However, Holroyd and Talbot conjectured that, if G is any graph and 2r is no larger than μ(G), the size of a smallest maximal independent vertex set of G, then G is r-EKR, and strictly so if 2r<μ(G). We show that in fact, if G∈Γ and 2r is no larger than the independence number of G, then G is r-EKR; we do this by proving the result for all graphs that are in a suitable larger set Γ^′?Γ. We also confirm the conjecture for graphs in an even larger set Γ^″?Γ^′.     

Phase transition at 233 K in [(CH3)4N]2cdI4

Abstract

[(CH₃)₄N]₂cdI₄ exhibits a phase transition at 233 K from Pnma to P2 1/c as shown by single-crystal X-ray measurements and differential scanning calorimetry. The observed entropy change amounts to approximately 8.4 J.mole^?1 K^?1 and the spontaneous strain is about – 18.10^?3. The symmetry change can be interpreted in the framework of the Landau theory.     

Bose-Einstein correlations in neutrino and antineutrino interactions in deuterium

Bose-Einstein correlations between pions of equal charge have been observed in Charged Current and Neutral Current (anti)neutrino-deuterium interactions in the BEBC bubble chamber exposed to the SPS wide band beam. The pion emission region is found to be essentially spherical with a mean radius of (0.48±0.07) fm; the chaoticity parameter is 0.36±0.04.     

Structure Study of Bi2.5Na0.5Ta2O9 and Bi2.5Nam−1.5NbmO3m+3 (m=2-4) by Neutron Powder Diffraction and Electron Microscopy

The crystal structures of Bi_2.5Na_0.5Ta₂O₉ and Bi_2.5Na_m-1.5Nb_mO_3m+3 (m=3,4) have been investigated by the Rietveld analysis of their neutron powder diffraction patterns (λ=1.470 Å). These compounds belong to the Aurivillius phase family and are built up by (Bi₂O₂)²⁺ fluorite layers and (A_m-1B_mO_3m+1)^2- (m=2-4) pseudo-perovskite slabs. Bi_2.5Na_0.5Ta₂O₉ (m=2) and Bi_2.5Na_2.5Nb₄O₁₅ (m=4) crystallize in the orthorhombic space group A2₁am, Z=4, with lattice constants of a=5.4763(4), b=5.4478(4), c=24.9710 (15) and a=5.5095(5), b=5.4783(5), c=40.553(3) Å, respectively. Bi_2.5Na_1.5Nb₃O₁₂ (m=3) has been refined in the orthorhombic space group B2cb, Z=4, with the unit-cell parameters a=5.5024(7), b=5.4622(7), and c=32.735(4) Å. In comparison with its isostructural Nb analogue, the structure of Bi_2.5Na_0.5Ta₂O₉ is less distorted and bond valence sum calculations indicate that the Ta-O bonds are somewhat stronger than the Nb-O bonds. The cell parameters a and b increase with increasing m for the compounds Bi_2.5Na_m-1.5Nb_mO_3m+3 (m=2-4), causing a greater strain in the structure. Electron microscopy studies verify that the intergrowth of mixed perovskite layers, caused by stacking faults, also increases with increasing m.     

Which factors determine the acidity of the phytochromobilin chromophore of plant phytochrome?

Quantum chemical calculations aimed at identifying the factors controlling the acidity of phytochromobilin, the tetrapyrrole chromophore of the plant photoreceptor phytochrome, are reported. Phytochrome is converted from an inactive (Pr) to an active form (Pfr) through a series of events initiated by a Z --> E photoisomerization of phytochromobilin, forming the Lumi-R intermediate, and much controversy exists as to whether the protonation state of the chromophore (cationic in Pr with all nitrogens protonated) changes during the photoactivation. Here, relative ground (S0) and excited-state (S1) pKa s of all four pyrrole moieties of phytochromobilin in all 64 possible configurations with respect to the three methine bridges are calculated in a protein-like environment, using a recently benchmarked level of theory. Accordingly, the relationships between acidity and chromophore geometry and charge distribution, hydrogen bonding, and light absorption are investigated in some detail, and discussed in terms of possible mechanisms making a proton transfer reaction more probable along the Pr --> Pfr reaction than in the parent cationic Pr state. It is found that charge distribution in the cationic species, intra-molecular hydrogen bonding in the neutral, and hydrogen bonding with two highly conserved aspartate and histidine residues have a significant effect on the acidity, while overall chromophore geometry and electronic state are less important factors. Furthermore, based on the calculations, two processes that may facilitate a proton transfer by substantially lowering the pKa s relative to their Pr values are identified: (i) a thermal Z,anti --> Z,syn isomerization at C5, occurring after formation of Lumi-R; (ii) a perturbation of the hydrogen bonding network which in Pr comprises the nitrogens of pyrroles A, B and C and the two aspartate and histidine residues.     

Density of configurational states from first-principles calculations: the phase diagram of Al-Na surface alloys.

The structural phases of Al(x)Na(1-x) surface alloys have been investigated theoretically and experimentally. We describe the system using a lattice-gas Hamiltonian, determined from density functional theory, together with Monte Carlo (MC) calculations. The obtained phase diagram reproduces the experiment on a quantitative level. From calculation of the (configurational) density of states by the recently introduced Wang-Landau MC algorithm, we derive thermodynamic quantities, such as the free energy and entropy, which are not directly accessible from conventional MC simulations. We accurately reproduce the stoichiometry, as well as the temperature at which an order-disorder phase transition occurs, and demonstrate the crucial role, and magnitude, of the configurational entropy.     

Electron-transfer induced repair of 6-4 photoproducts in DNA: a computational study

The mechanism employed by DNA photolyase to repair 6-4 photoproducts in UV-damaged DNA is explored by means of quantum chemical calculations. Considering the repair of both oxetane and azetidine lesions, it is demonstrated that reduction as well as oxidation enables a reversion reaction by creating anionic or cationic radicals that readily fragment into monomeric pyrimidines. However, on the basis of calculated reaction energies indicating that electron transfer from the enzyme to the lesion is a much more favorable process than electron transfer in the opposite direction, it is suggested that the photoenzymic repair can only occur by way of an anionic mechanism. Furthermore, it is shown that reduction of the oxetane facilitates a mechanism involving cleavage of the C-O bond followed by cleavage of the C-C bond, whereas reductive fragmentation of the azetidine may proceed with either of the intermonomeric C-N and C-C bonds cleaved as the first step. From calculations on neutral azetidine radicals, a significant increase in the free-energy barrier for the initial fragmentation step upon protonation of the carbonylic oxygens is predicted. This effect can be attributed to protonation serving to stabilize reactant complexes more than transition structures.