Structure of (46)Ti at low excitation energy

The nucleus (46)Ti has been studied with the reaction (42)Ca((7)Li,p2n)(46)Ti at a bombarding energy of 31 MeV. Thin target foils backed with a thick Au layer were used. Five new levels of negative parity were observed. Several lifetimes have been determined with the Doppler shift attenuation method. Low-lying experimental negative-parity levels are assigned to three bands with K(pi) = 3, 0, and 4, which are interpreted in terms of the large-scale shell model, considering particle-hole excitations from d(3/2) and s(1/2) orbitals. Shell model calculations were performed using a few effective interactions. However, good agreement was not achieved in the description of either negative- or positive-parity low-lying levels.

Hadronic resonance production in d+Au collisions at root S(NN) = 200 GeV measured at the BNL Relativistic Heavy Ion Collider

We present the first measurements of the rho(770)(0),K(*)(892),Delta(1232)(++),Sigma(1385), and Lambda(1520) resonances in d+Au collisions at s(NN)=200 GeV, reconstructed via their hadronic decay channels using the STAR detector (the solenoidal tracker at the BNL Relativistic Heavy Ion Collider). The masses and widths of these resonances are studied as a function of transverse momentum p(T). We observe that the resonance spectra follow a generalized scaling law with the transverse mass m(T). The < p(T)> of resonances in minimum bias collisions are compared with the < p(T)> of pi,K, and p. The rho(0)/pi(-),K(*)/K(-),Delta(++)/p,Sigma(1385)/Lambda, and Lambda(1520)/Lambda ratios in d+Au collisions are compared with the measurements in minimum bias p+p interactions, where we observe that both measurements are comparable. The nuclear modification factors (R(dAu)) of the rho(0),K(*), and Sigma(*) scale with the number of binary collisions (N(bin)) for p(T)> 1.2 GeV/c.

Elastic scattering and total reaction cross sections for the (8)B, (7)Be, and (6)Li+(12)C systems

Angular distributions for the elastic scattering of (8)B, (7)Be, and (6)Li on a (12)C target have been measured at E(lab) = 25.8, 18.8, and 12.3 MeV, respectively. The analyses of these angular distributions have been performed in terms of the optical model using Woods-Saxon and double-folding type potentials. The effect of breakup in the elastic scattering of (8)B + (12)C is investigated by performing coupled-channels calculations with the continuum discretized coupled-channel method and cluster-model folding potentials. Total reaction cross sections were deduced from the elastic-scattering analysis and compared with published data on elastic scattering of other weakly and tightly bound projectiles on (12)C, as a function of energy. With the exception of (4)He and (16)O, the data can be described using a universal function for the reduced cross sections.

Numerical evidence against a conjecture on the cover time of planar graphs

We investigate a conjecture on the cover times of planar graphs by means of large Monte Carlo simulations. The conjecture states that the cover time tau (G(N)) of a planar graph G(N) of N vertices and maximal degree d is lower bounded by tau (G(N)) >= C(d)N(lnN)(2) with C(d) = (d/4 pi) tan(pi/d), with equality holding for some geometries. We tested this conjecture on the regular honeycomb (d = 3), regular square (d = 4), regular elongated triangular (d = 5), and regular triangular (d = 6) lattices, as well as on the nonregular Union Jack lattice (d(min) = 4, d(max) = 8). Indeed, the Monte Carlo data suggest that the rigorous lower bound may hold as an equality for most of these lattices, with an interesting issue in the case of the Union Jack lattice. The data for the honeycomb lattice, however, violate the bound with the conjectured constant. The empirical probability distribution function of the cover time for the square lattice is also briefly presented, since very little is known about cover time probability distribution functions in general.

Scalar resonances in a unitary pi pi S-wave model for D(+)->pi(+)pi(-)pi(+)

We propose a model for D(+)->pi(+)pi(-)pi(+) decays following experimental results which indicate that the two-pion interaction in the S wave is dominated by the scalar resonances f(0)(600)/sigma and f(0)(980). The weak decay amplitude for D(+)-> R pi(+), where R is a resonance that subsequently decays into pi(+)pi(-), is constructed in a factorization approach. In the S wave, we implement the strong decay R ->pi(+)pi(-) by means of a scalar form factor. This provides a unitary description of the pion-pion interaction in the entire kinematically allowed mass range m(pi pi)(2) from threshold to about 3 GeV(2). In order to reproduce the experimental Dalitz plot for D(+)->pi(+)pi(-)pi(+), we include contributions beyond the S wave. For the P wave, dominated by the rho(770)(0), we use a Breit-Wigner description. Higher waves are accounted for by using the usual isobar prescription for the f(2)(1270) and rho(1450)(0). The major achievement is a good reproduction of the experimental m(pi pi)(2) distribution, and of the partial as well as the total D(+)->pi(+)pi(-)pi(+) branching ratios. Our values are generally smaller than the experimental ones. We discuss this shortcoming and, as a by-product, we predict a value for the poorly known D ->sigma transition form factor at q(2)=m pi(2).

Two-photon absorption spectra of carotenoids compounds

Carotenoids are biosynthetic organic pigments that constitute an important class of one-dimensional pi-conjugated organic molecules with enormous potential for application in biophotonic devices. In this context, we studied the degenerate two-photon absorption (2PA) cross-section spectra of two carotenoid compounds (beta-carotene and beta-apo-8'-carotenal) employing the conventional and white-light-continuum Z-scan techniques and quantum chemistry calculations. Because carotenoids coexist at room temperature as a mixture of isomers, the 2PA spectra reported here are due to samples containing a distribution of isomers, presenting distinct conjugation length and conformation. We show that these compounds present a defined structure on the 2PA spectra, that peaks at 650 nm with an absorption cross-section of approximately 5000 GM, for both compounds. In addition, we observed a 2PA band at 990 nm for beta-apo-8'-carotenal, which was attributed to a overlapping of I(I)B(u) +-like and 2(I)Ag(-)-like states, which are strongly one- and two-photon allowed, respectively. Spectroscopic parameters of the electronic transitions to singlet-excited states, which are directly related to photophysical properties of these compounds, were obtained by fitting the 2PA spectra using the sum-over-states approach. The analysis and interpretations of the 2PA spectra of the investigated carotenoids were supported by theoretical predictions of one- and two-photon transitions carried out using the response functions formalism within the density functional theory framework, using the long-range corrected CAM-B3LYP functional. (C) 2011 American Institute of Physics. [doi:10.1063/1.3590157]

N-(3-chlorophenyl) maleimide

The title compound, C10H6ClNO2, has a dihedral angle of 46.46 (5)degrees between the benzene and maleimide rings. A short intermolecular halogen-oxygen contact is observed, with a Cl center dot center dot center dot O distance of 3.0966 (13) angstrom. Both CO groups are involved in two C-H center dot center dot center dot O interactions, which gives rise to sheets parallel to (100). In addition, these sheets exhibit a pi-pi stacking interaction between the benzene and maleimide rings [mean interplanar distance of 3.337 (3) angstrom].

Increasing the symmetry of drug crystals: a monoclinic conformational polymorph of the platelet antiaggregating agent ticlopidine hydrochloride

Ticlopidine hydrochloride (TICLID (R)) is a platelet antiaggregating agent whose use as a potent antithrombotic pharmaceutical ingredient is widespread, even though this drug has not been well characterized in the solid state. Only the crystal phase used for drug product manufacturing is known. Here, a new polymorph of ticlopidine hydrochloride was discovered and its structure was determined. While the antecedent polymorph crystallizes in the triclinic space group P (1) over bar, the new crystal phase was solved in the monoclinic space group P2(1)/c. Both polymorphs crystallize as racemic mixtures of enantiomeric (ticlopidine)(+) cations. Detailed geometrical and packing comparisons between the crystal structures of the two polymorphs have allowed us to understand how different supramolecular architectures are assembled. It was feasible to conclude that the main difference between the two polymorphs is a rotation of about 120 degrees on the bridging bond between the thienopyridine and o-chlorobenzyl moieties. The differential o-chlorobenzyl conformation is related to changeable patterns of weak intermolecular contacts involving this moiety, such as edge-to-face Cl center dot center dot center dot pi and C-H center dot center dot center dot pi interactions in the new polymorph and face-to-face pi center dot center dot center dot pi contacts in the triclinic crystal phase, leading to a symmetry increase in the ticlopidine hydrochloride solid state form described for the first time in this study. Other conformational features are slightly different between the two polymorphs, such as the thienopyridine puckerings and the o-chlorophenyl orientations. These conformational characteristics were also correlated to the crystal packing patterns.

A comparative solid state (13)C NMR and thermal study of CO(2) capture by amidines PMDBD and DBN

The present work shows study of the CO(2) capture by amidines DBN and PMDBD using (13)C solid-state NMR and thermal techniques. The solid state (13)C NMR analyses demonstrate the formation of a single PMDBD-CO(2) product which was assigned to stable bicarbonate. In the case of DBN, it is shown that two DBN-CO(2) products are formed, which are suggested to be stable bicarbonate and unstable carbamate. The role of water in the DBN-CO(2) capture as well as the stability of the products to environmental moisture was also investigated. The results suggest that the carbamate formation is favored in dry DBN, but in the presence of water it decompose to form bicarbonate. Thermal analysis shows a good gravimetric CO(2) absorption of DBN. Release of CO(2) was found to be almost quantitative from the PMDBDH(+) bicarbonate about 110 degrees C.

The electromagnetics of light transmission through subwavelength slits in metallic films

By numerically calculating the relevant electromagnetic fields and charge current densities, we show how local charges and currents near subwavelength structures govern light transmission through subwavelength apertures in a real metal film. The illumination of a single aperture generates surface waves; and in the case of slits, generates them with high efficiency and with a phase close to - pi with respect to a reference standing wave established at the metal film front facet. This phase shift is due to the direction of induced charge currents running within the slit walls. The surface waves on the entrance facet interfere with the standing wave. This interference controls the profile of the transmission through slit pairs as a function of their separation. We compare the calculated transmission profile for a two-slit array to simple interference models and measurements [Phys. Rev. B 77(11), 115411 (2008)]. (C) 2011 Optical Society of America

1-(2-furoyl)-3-(1-naphthyl)thiourea

In the title compound, C(16)H(12)N(2)O(2)S, the carbonylthiourea group forms dihedral angles of 75.4 (1) and 13.1 (2)degrees, respectively, with the naphthalene ring system and furan ring. The molecule adopts a trans-cis configuration with respect to the positions of the furoyl and naphthyl groups relative to the S atom across the thiourea C-N bonds. This geometry is stabilized by an N-H center dot center dot center dot center dot O intramolecular hydrogen bond. In the crystal structure, molecules are linked by N-H center dot center dot center dot S hydrogen bonds, forming centrosymmetric dimers which are interlinked through C-H center dot center dot center dot pi interactions.

Pseudodifferential operators with C*-algebra-valued symbols: Abstract characterizations

Given a separable unital C*-algebra C with norm parallel to center dot parallel to, let E-n denote the Banach-space completion of the C-valued Schwartz space on R-n with norm parallel to f parallel to(2)=parallel to < f, f >parallel to(1/2), < f, g >=integral f(x)* g(x)dx. The assignment of the pseudodifferential operator A=a(x,D) with C-valued symbol a(x,xi) to each smooth function with bounded derivatives a is an element of B-C(R-2n) defines an injective mapping O, from B-C(R-2n) to the set H of all operators with smooth orbit under the canonical action of the Heisenberg group on the algebra of all adjointable operators on the Hilbert module E-n. In this paper, we construct a left-inverse S for O and prove that S is injective if C is commutative. This generalizes Cordes' description of H in the scalar case. Combined with previous results of the second author, our main theorem implies that, given a skew-symmetric n x n matrix J and if C is commutative, then any A is an element of H which commutes with every pseudodifferential operator with symbol F(x+J xi), F is an element of B-C(R-n), is a pseudodifferential operator with symbol G(x - J xi), for some G is an element of B-C(R-n). That was conjectured by Rieffel.

ON SPACES OF COMPACT OPERATORS ON C(K, X) SPACES

This paper concerns the spaces of compact operators kappa(E,F), where E and F are Banach spaces C([1, xi], X) of all continuous X-valued functions defined on the interval of ordinals [1, xi] and equipped with the supremun norm. We provide sufficient conditions on X, Y, alpha, beta, xi and eta, with omega <= alpha <= beta < omega 1 for the following equivalence: (a) kappa(C([1, xi], X), C([1, alpha], Y)) is isomorphic to kappa(C([1,eta], X), C([1, beta], Y)), (b) beta < alpha(omega). In this way, we unify and extend results due to Bessaga and Pelczynski (1960) and C. Samuel (2009). Our result covers the case of the classical spaces X = l(p) and Y = l(q) with 1 < p, q < infinity.

3,3-Bis[(4-chlorophenyl)sulfanyl]-1-methylpiperidin-2-one

The piperidone ring in the title compound, C(18)H(17)Cl(2)NOS(2), has a distorted half-chair conformation. The S-bound benzene rings are approximately perpendicular to and splayed out of the mean plane through the piperidone ring [dihedral angles = 71.86 (13) and 46.94 (11)degrees]. In the crystal, C-H center dot center dot center dot O interactions link the molecules into [010] supramolecular chains with a helical topology. C-H center dot center dot center dot Cl and C-H center dot center dot center dot pi interactions are also present.

The electronic states of SeF: A reinterpretation of the chemiluminescent emission of the reaction of selenium with fluorine

The low-lying doublet and quartet electronic states of the species SeF correlating with the first dissociation channel are investigated theoretically at a high-level of electronic correlation treatment, namely, the complete active space self-consistent field/multireference single and double excitations configuration interaction (CASSCF/MRSDCI) using a quintuple-zeta quality basis set including a relativistic effective core potential for the selenium atom. Potential energy curves for (Lambda+S) states and the corresponding spectroscopic properties are derived that allows for an unambiguous assignment of the only spectrum known experimentally as due to a spin-forbidden X (2)Pi-a (4)Sigma(-) transition, and not a A (2)Pi-X (2)Pi transition as assumed so far. For the bound excited doublets, yet unknown experimentally, this study is the first theoretical characterization of their spectroscopic properties. Also the spin-orbit coupling constant function for the X (2)Pi state is derived as well as the spin-orbit coupling matrix element between the X (2)Pi and a (4)Sigma(-) states. Dipole moment functions and vibrationally averaged dipole moments show SeF to be a very polar species. An overview of the lowest-lying spin-orbit (Omega) states completes this description. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3426315]