Hydrogen bonding donation of N-methylformamide with dimethylsulfoxide and water

20% N-methylformamide (NMF) mixtures with water and with dimethylsulfoxide (DMSO) have been studied. A comparison between the hydrogen bonding (H-bond) donation of N-methylformamide with both solvents in the mixtures is presented. Results of radial distribution functions, pair distribution energies, molecular dipole moment correlation, and geometry of the H-bonded species in each case are shown. The results indicate that the NMF-solvent H-bond is significantly stronger with DMSO than with water. The solvation shell is best organized in the DMSO mixture than in the aqueous one. © 2013 Elsevier B.V. All rights reserved.

Spin distributions in antiferromagnetically coupled Mn2+Cu2+ systems: from the pair to the infinite chain

Probably the most informative description of the ground slate of a magnetic molecular species is provided by the spin density map. Such a map may be experimentally obtained from polarized neutron diffraction (PND) data or theoretically calculated using quantum chemical approaches. Density functional theory (DFT) methods have been proved to be well-adapted for this. Spin distributions in one-dimensional compounds may also be computed using the density matrix renormalization group (DMRG) formalism. These three approaches, PND, DFT, and DMRG, have been utilized to obtain new insights on the ground state of two antiferromagnetically coupled Mn2+Cu2+ compounds, namely [Mn(Me-6-[14]ane-N-4)Cu(oxpn)](CF3SO3)(2) and MnCu(pba)(H2O)(3) . 2H(2)O, with Me-6-[14]ane-N-4 = (+/-)-5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane, oxpn = N,N'-bis(3-aminopropyl)oxamido and pba = 1,3-propylenebis(oxamato). Three problems in particular have been investigated: the spin distribution in the mononuclear precursors [Cu(oxpn)] and [Cu(pba)](2-), the spin density maps in the two Mn2+Cu2+ compounds, and the evolution of the spin distributions on the Mn2+ and Cu2+ sites when passing from a pair to a one-dimensional ferrimagnet.

Probing the indefinite CP nature of the Higgs boson through decay distributions in the process e(+)e(-) -> t(t)over-bar Phi

The recently discovered scalar resonance at the Large Hadron Collider is now almost confirmed to be a Higgs boson, whose CP properties are yet to be established. At the International Linear Collider with and without polarized beams, it may be possible to probe these properties at high precision. In this work, we study the possibility of probing departures from the pure CP-even case, by using the decay distributions in the process e(+)e(-) -> t (t) over bar Phi, with Phi mainly decaying into a b (b) over bar pair. We have compared the case of a minimal extension of the Standard Model case (model I) with an additional pseudoscalar degree of freedom, with a more realistic case namely the CP-violating two-Higgs doublet model (model II) that permits a more general description of the couplings. We have considered the International Linear Collider with root s = 800 GeV and integrated luminosity of 300 fb(-1). Our main findings are that even in the case of small departures from the CP-even case, the decay distributions are sensitive to the presence of a CP-odd component in model II, while it is difficult to probe these departures in model I unless the pseudoscalar component is very large. Noting that the proposed degrees of beam polarization increase the statistics, the process demonstrates the effective role of beam polarization in studies beyond the Standard Model. Further, our study shows that an indefinite CP Higgs would be a sensitive laboratory to physics beyond the Standard Model.

Experimental study study of antiproton-proton annihilation into a pair of charged Pi-Mesons or K-Mesons for incident antiproton mementa in the range from 0.72 GeV/c to 2.62 GeV/c

The cross sections for the two antiproton-proton annihilation-in-flight modes,

ˉp + p → π⁺ + π^-

ˉp + p → k⁺ + k^-

were measured for fifteen laboratory antiproton beam momenta ranging from 0.72 to 2.62 GeV/c. No magnets were used to determine the charges in the final state. As a result, the angular distributions were obtained in the form [dσ/dΩ (Θ_C.M.) + dσ/dΩ (π – Θ_C.M.)] for 45 ≲ Θ_C.M. ≲ 135°.

A hodoscope-counter system was used to discriminate against events with final states having more than two particles and antiproton-proton elastic scattering events. One spark chamber was used to record the track of each of the two charged final particles. A total of about 40,000 pictures were taken. The events were analyzed by measuring the laboratory angle of the track in each chamber. The value of the square of the mass of the final particles was calculated for each event assuming the reaction

ˉp + p → a pair of particles with equal masses.

About 20,000 events were found to be either annihilation into π ^±-pair or k ^±-pair events. The two different charged meson pair modes were also distinctly separated.

The average differential cross section of ˉp + p → π⁺ + π^- varied from ~ 25 µb/sr at antiproton beam momentum 0.72 GeV/c (total energy in center-of-mass system, √s = 2.0 GeV) to ~ 2 µb/sr at beam momentum 2.62 GeV/c (√s = 2.64 GeV). The most striking feature in the angular distribution was a peak at Θ_C.M. = 90° (cos Θ_C.M. = 0) which increased with √s and reached a maximum at √s ~ 2.1 GeV (beam momentum ~ 1.1 GeV/c). Then it diminished and seemed to disappear completely at √s ~ 2.5 GeV (beam momentum ~ 2.13 GeV/c). A valley in the angular distribution occurred at cos Θ_C.M. ≈ 0.4. The differential cross section then increased as cos Θ_C.M. approached 1.

The average differential cross section for ˉp + p → k⁺ + k^- was about one third of that of the π^±-pair mode throughout the energy range of this experiment. At the lower energies, the angular distribution, unlike that of the π^±-pair mode, was quite isotropic. However, a peak at Θ_C.M. = 90° seemed to develop at √s ~ 2.37 GeV (antiproton beam momentum ~ 1.82 GeV/c). No observable change was seen at that energy in the π^±-pair cross section.

The possible connection of these features with the observed meson resonances at 2.2 GeV and 2.38 GeV, and its implications, were discussed.

Probabilistic distribution of one-phase structure seminvariants for an isomorphous pair of structures: Theoretical basis and initial applications

Given a special type of triplet of reciprocal-lattice vectors in the monoclinic and orthorhombic systems, there exist eight three-phase structure seminvariants (3PSSs) for a pair of isomorphous structures. The first neighborhood of each of these 3PSSs is defined by the six magnitudes and the joint probability distribution of the corresponding six structure factors is derived according to Hauptman's neighborhood principle. This distribution leads to the conditional probability distribution of each of the 3PSSs, assuming as known the six magnitudes in its first neighborhood. The conditional probability distributions can be directly used to yield the reliable estimates (0 or pi) of the one-phase structure seminvariants (1PSSs) in the favorable case that the variances of the distributions happen to be small [Hauptman (1975). Acta Cryst. A31, 680-687]. The relevant parameters in the formulas for the monoclinic and orthorhombic systems are given in a tabular form. The applications suggest that the method is efficient for estimating the 1PSSs with values of 0 or pi.

Kuznetsov independence for interval-valued expectations and sets of probability distributions: Properties and algorithms

Kuznetsov independence of variables X and Y means that, for any pair of bounded functions f(X) and g(Y), E[f(X)g(Y)]=E[f(X)] *times* E[g(Y)], where E[.] denotes interval-valued expectation and *times* denotes interval multiplication. We present properties of Kuznetsov independence for several variables, and connect it with other concepts of independence in the literature; in particular we show that strong extensions are always included in sets of probability distributions whose lower and upper expectations satisfy Kuznetsov independence. We introduce an algorithm that computes lower expectations subject to judgments of Kuznetsov independence by mixing column generation techniques with nonlinear programming. Finally, we define a concept of conditional Kuznetsov independence, and study its graphoid properties.

The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions

The contributions of the correlated and uncorrelated components of the electron-pair density to atomic and molecular intracule I(r) and extracule E(R) densities and its Laplacian functions ∇2I(r) and ∇2E(R) are analyzed at the Hartree-Fock (HF) and configuration interaction (CI) levels of theory. The topologies of the uncorrelated components of these functions can be rationalized in terms of the corresponding one-electron densities. In contrast, by analyzing the correlated components of I(r) and E(R), namely, IC(r) and EC(R), the effect of electron Fermi and Coulomb correlation can be assessed at the HF and CI levels of theory. Moreover, the contribution of Coulomb correlation can be isolated by means of difference maps between IC(r) and EC(R) distributions calculated at the two levels of theory. As application examples, the He, Ne, and Ar atomic series, the C2-2, N2, O2+2 molecular series, and the C2H4 molecule have been investigated. For these atoms and molecules, it is found that Fermi correlation accounts for the main characteristics of IC(r) and EC(R), with Coulomb correlation increasing slightly the locality of these functions at the CI level of theory. Furthermore, IC(r), EC(R), and the associated Laplacian functions, reveal the short-ranged nature and high isotropy of Fermi and Coulomb correlation in atoms and molecules

Charge transfer in DNA: hole charge is confined to a single base pair due to solvation effects

We include solvation effects in tight-binding Hamiltonians for hole states in DNA. The corresponding linear-response parameters are derived from accurate estimates of solvation energy calculated for several hole charge distributions in DNA stacks. Two models are considered: (A) the correction to a diagonal Hamiltonian matrix element depends only on the charge localized on the corresponding site and (B) in addition to this term, the reaction field due to adjacent base pairs is accounted for. We show that both schemes give very similar results. The effects of the polar medium on the hole distribution in DNA are studied. We conclude that the effects of polar surroundings essentially suppress charge delocalization in DNA, and hole states in (GC)n sequences are localized on individual guanines

Effect of pair interactions on transition probabilities between inactive and active states: achieving collective behaviour via pair interactions in social insects

To understand the evolution of well-organized social behaviour, we must first understand the mechanism by which collective behaviour establishes. In this study, the mechanisms of collective behaviour in a colony of social insects were studied in terms of the transition probability between active and inactive states, which is linked to mutual interactions. The active and inactive states of the social insects were statistically extracted from the velocity profiles. From the duration distributions of the two states, we found that 1) the durations of active and inactive states follow an exponential law, and 2) pair interactions increase the transition probability from inactive to active states. The regulation of the transition probability by paired interactions suggests that such interactions control the populations of active and inactive workers in the colony.

Measurement of the charge asymmetry in top-quark pair production in proton-proton collisions at root s=7 TeV

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Search for a narrow, spin-2 resonance decaying to a pair of Z bosons in the qq̄ℓ+ℓ- final state

Results are presented from a search for a narrow, spin-2 resonance decaying into a pair of Z bosons, with one Z-boson decaying into leptons (e+e- or μ+μ-) and the other into jets. An example of such a resonance is the Kaluza-Klein graviton, GKK, predicted in Randall-Sundrum models. The analysis is based on a 4.9 fb-1 sample of proton-proton collisions at a center-of-mass energy of 7 TeV, collected with the CMS detector at the LHC. Kinematic and topological properties including decay angular distributions are used to discriminate between signal and background. No evidence for a resonance is observed, and upper limits on the production cross sections times branching fractions are set. In two models that predict Z-boson spin correlations in graviton decays, graviton masses are excluded lower than a value which varies between 610 and 945 GeV, depending on the model and the strength of the graviton couplings. © 2012 CERN.

Applications of SCET to the pair production of supersymmetric particles at hadron colliders

In this thesis we investigate the phenomenology of supersymmetric particles at hadron colliders beyond next-to-leading order (NLO) in perturbation theory. We discuss the foundations of Soft-Collinear Effective Theory (SCET) and, in particular, we explicitly construct the SCET Lagrangian for QCD. As an example, we discuss factorization and resummation for the Drell-Yan process in SCET. We use techniques from SCET to improve existing calculations of the production cross sections for slepton-pair production and top-squark-pair production at hadron colliders. As a first application, we implement soft-gluon resummation at next-to-next-to-next-to-leading logarithmic order (NNNLL) for slepton-pair production in the minimal supersymmetric extension of the Standard Model (MSSM). This approach resums large logarithmic corrections arising from the dynamical enhancement of the partonic threshold region caused by steeply falling parton luminosities. We evaluate the resummed invariant-mass distribution and total cross section for slepton-pair production at the Tevatron and LHC and we match these results, in the threshold region, onto NLO fixed-order calculations. As a second application we present the most precise predictions available for top-squark-pair production total cross sections at the LHC. These results are based on approximate NNLO formulas in fixed-order perturbation theory, which completely determine the coefficients multiplying the singular plus distributions. The analysis of the threshold region is carried out in pair invariant mass (PIM) kinematics and in single-particle inclusive (1PI) kinematics. We then match our results in the threshold region onto the exact fixed-order NLO results and perform a detailed numerical analysis of the total cross section.

Measurements of top quark pair relative differential cross-sections with ATLAS in pp collisions at sqrts=7 TeV

Measurements are presented of differential cross-sections for top quark pair production in pp collisions at root s = 7 TeV relative to the total inclusive top quark pair production cross-section. A data sample of 2.05 fb(-1) recorded by the ATLAS detector at the Large Hadron Collider is used. Relative differential cross-sections are derived as a function of the invariant mass, the transverse momentum and the rapidity of the top quark pair system. Events are selected in the lepton (electron or muon) + jets channel. The background-subtracted differential distributions are corrected for detector effects, normalized to the total inclusive top quark pair production cross-section and compared to theoretical predictions. The measurement uncertainties range typically between 10 % and 20 % and are generally dominated by systematic effects. No significant deviations from the Standard Model expectations are observed.

Measurement of distributions sensitive to the underlying event in inclusive Z-boson production in pp collisions at √ s=7 TeV with the ATLAS detector

A measurement of charged-particle distributions sensitive to the properties of the underlying event is presented for an inclusive sample of events containing a Z-boson, decaying to an electron or muon pair. The measurement is based on data collected using the ATLAS detector at the LHC in proton–proton collisions at a centre-of-mass energy of 7 TeV with an integrated luminosity of 4.6fb−1. Distributions of the charged particle multiplicity and of the charged particle transverse momentum are measured in regions of azimuthal angle defined with respect to the Z-boson direction. The measured distributions are compared to similar distributions measured in jet events, and to the predictions of various Monte Carlo generators implementing different underlying event models.

Single-pair fluorescence resonance energy transfer on freely diffusing molecules: Observation of Förster distance dependence and subpopulations

Photon bursts from single diffusing donor-acceptor labeled macromolecules were used to measure intramolecular distances and identify subpopulations of freely diffusing macromolecules in a heterogeneous ensemble. By using DNA as a rigid spacer, a series of constructs with varying intramolecular donor-acceptor spacings were used to measure the mean and distribution width of fluorescence resonance energy transfer (FRET) efficiencies as a function of distance. The mean single-pair FRET efficiencies qualitatively follow the distance dependence predicted by Förster theory. Possible contributions to the widths of the FRET efficiency distributions are discussed, and potential applications in the study of biopolymer conformational dynamics are suggested. The ability to measure intramolecular (and intermolecular) distances for single molecules implies the ability to distinguish and monitor subpopulations of molecules in a mixture with different distances or conformational states. This is demonstrated by monitoring substrate and product subpopulations before and after a restriction endonuclease cleavage reaction. Distance measurements at single-molecule resolution also should facilitate the study of complex reactions such as biopolymer folding. To this end, the denaturation of a DNA hairpin was examined by using single-pair FRET.