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Sample records for nlo dglap evolution

  1. Phenomenological study of the interplay between IR-improved DGLAP-CS theory and the precision of an NLO ME matched parton shower MC

    SciTech Connect

    Majhi, S.K.; Mukhopadhyay, A.; Ward, B.F.L.; Yost, S.A.

    2014-11-15

    We present a phenomenological study of the current status of the application of our approach of exact amplitude-based resummation in quantum field theory to precision QCD calculations, by realistic MC event generator methods, as needed for precision LHC physics. We discuss recent results as they relate to the interplay of the attendant IR-improved DGLAP-CS theory of one of us and the precision of exact NLO matrix-element matched parton shower MC’s in the Herwig6.5 environment as determined by comparison to recent LHC experimental observations on single heavy gauge boson production and decay. The level of agreement between the new theory and the data continues to be a reason for optimism. In the spirit of completeness, we discuss as well other approaches to the same theoretical predictions that we make here from the standpoint of physical precision with an eye toward the (sub-)1% QCD⊗EW total theoretical precision regime for LHC physics. - Highlights: • Using LHC data, we show that IR-improved DGLAP-CS kernels with exact NLO Shower/ME matching improves MC precision. • We discuss other possible approaches in comparison with ours. • We propose experimental tests to discriminate between competing approaches.

  2. Phenomenological study of the interplay between IR-improved DGLAP-CS theory and the precision of an NLO ME matched parton shower MC

    NASA Astrophysics Data System (ADS)

    Majhi, S. K.; Mukhopadhyay, A.; Ward, B. F. L.; Yost, S. A.

    2014-11-01

    We present a phenomenological study of the current status of the application of our approach of exact amplitude-based resummation in quantum field theory to precision QCD calculations, by realistic MC event generator methods, as needed for precision LHC physics. We discuss recent results as they relate to the interplay of the attendant IR-improved DGLAP-CS theory of one of us and the precision of exact NLO matrix-element matched parton shower MC's in the Herwig6.5 environment as determined by comparison to recent LHC experimental observations on single heavy gauge boson production and decay. The level of agreement between the new theory and the data continues to be a reason for optimism. In the spirit of completeness, we discuss as well other approaches to the same theoretical predictions that we make here from the standpoint of physical precision with an eye toward the (sub-)1% QCD ⊗ EW total theoretical precision regime for LHC physics.

  3. Precision studies of the NNLO DGLAP evolution at the LHC with Candia

    NASA Astrophysics Data System (ADS)

    Cafarella, Alessandro; Corianò, Claudio; Guzzi, Marco

    2008-11-01

    We summarize the theoretical approach to the solution of the NNLO DGLAP equations using methods based on the logarithmic expansions in x-space and their implementation into the C program CANDIA 1.0. We present the various options implemented in the program and discuss the different solutions. The user can choose the order of the evolution, the type of the solution, which can be either exact or truncated, and the evolution either with a fixed or a varying flavor number, implemented in the varying-flavor-number scheme (VFNS). The renormalization and factorization scale dependencies are treated separately. In the non-singlet sector the program implements an exact NNLO solution. Program summaryProgram title: CANDIA Catalogue identifier: AEBK_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBK_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 101 376 No. of bytes in distributed program, including test data, etc.: 5 865 234 Distribution format: tar.gz Programming language: C and Fortran Computer: All Operating system: Linux RAM: In the given examples, it ranges from 4 to 490 MB Classification: 11.1, 11.5 Nature of problem: The program provided here solves the DGLAP evolution equations for the parton distribution functions up to NNLO. Solution method: The algorithm implemented is based on the theory of the logarithmic expansions in Bjorken x-space. Additional comments: To be sure of getting the latest version of the program, the authors suggest downloading the code from their official CANDIA website ( http://www.le.infn.it/candia). Running time: In the given examples, it ranges from 1 to 40 minutes. The jobs have been executed on an Intel Core 2 Duo T7250 CPU at 2 GHz with a 64 bit Linux kernel. The test run script included in the package contains 5 sample runs and

  4. Analytic solution to leading order coupled DGLAP evolution equations: A new perturbative QCD tool

    NASA Astrophysics Data System (ADS)

    Block, Martin M.; Durand, Loyal; Ha, Phuoc; McKay, Douglas W.

    2011-03-01

    We have analytically solved the LO perturbative QCD singlet DGLAP equations [V. N. Gribov and L. N. Lipatov, Sov. J. Nucl. Phys. 15, 438 (1972)SJNCAS0038-5506][G. Altarelli and G. Parisi, Nucl. Phys. B126, 298 (1977)][Y. L. Dokshitzer, Sov. Phys. JETP 46, 641 (1977)SPHJAR0038-5646] using Laplace transform techniques. Newly developed, highly accurate, numerical inverse Laplace transform algorithms [M. M. Block, Eur. Phys. J. C 65, 1 (2010)EPCFFB1434-604410.1140/epjc/s10052-009-1195-8][M. M. Block, Eur. Phys. J. C 68, 683 (2010)EPCFFB1434-604410.1140/epjc/s10052-010-1374-7] allow us to write fully decoupled solutions for the singlet structure function Fs(x,Q2) and G(x,Q2) as Fs(x,Q2)=Fs(Fs0(x0),G0(x0)) and G(x,Q2)=G(Fs0(x0),G0(x0)), where the x0 are the Bjorken x values at Q02. Here Fs and G are known functions—found using LO DGLAP splitting functions—of the initial boundary conditions Fs0(x)≡Fs(x,Q02) and G0(x)≡G(x,Q02), i.e., the chosen starting functions at the virtuality Q02. For both G(x) and Fs(x), we are able to either devolve or evolve each separately and rapidly, with very high numerical accuracy—a computational fractional precision of O(10-9). Armed with this powerful new tool in the perturbative QCD arsenal, we compare our numerical results from the above equations with the published MSTW2008 and CTEQ6L LO gluon and singlet Fs distributions [A. D. Martin, W. J. Stirling, R. S. Thorne, and G. Watt, Eur. Phys. J. C 63, 189 (2009)EPCFFB1434-604410.1140/epjc/s10052-009-1072-5], starting from their initial values at Q02=1GeV2 and 1.69GeV2, respectively, using their choice of αs(Q2). This allows an important independent check on the accuracies of their evolution codes and, therefore, the computational accuracies of their published parton distributions. Our method completely decouples the two LO distributions, at the same time guaranteeing that both G and Fs satisfy the singlet coupled DGLAP equations. It also allows one to easily obtain the effects of

  5. The general behavior of NLO unintegrated parton distributions based on the single-scale evolution and the angular ordering constraint

    NASA Astrophysics Data System (ADS)

    Hosseinkhani, H.; Modarres, M.

    2011-01-01

    To overcome the complexity of generalized two hard scale (kt , μ) evolution equation, well known as the Ciafaloni, Catani, Fiorani and Marchesini (CCFM) evolution equations, and calculate the unintegrated parton distribution functions (UPDF), Kimber, Martin and Ryskin (KMR) proposed a procedure based on (i) the inclusion of single-scale (μ) only at the last step of evolution and (ii) the angular ordering constraint (AOC) on the DGLAP terms (the DGLAP collinear approximation), to bring the second scale, kt into the UPDF evolution equations. In this work we intend to use the MSTW2008 (Martin et al.) parton distribution functions (PDF) and try to calculate UPDF for various values of x (the longitudinal fraction of parton momentum), μ (the probe scale) and kt (the parton transverse momentum) to see the general behavior of three-dimensional UPDF at the NLO level up to the LHC working energy scales (μ2). It is shown that there exits some pronounced peaks for the three-dimensional UPDF (fa (x ,kt)) with respect to the two variables x and kt at various energies (μ). These peaks get larger and move to larger values of kt, as the energy (μ) is increased. We hope these peaks could be detected in the LHC experiments at CERN and other laboratories in the less exclusive processes.

  6. NLO evolution of color dipoles in N=4 SYM

    SciTech Connect

    Balitsky, Ian; Chirilli, Giovanni

    2009-01-01

    High-energy behavior of amplitudes in a gauge theory can be reformulated in terms of the evolution of Wilson-line operators. In the leading logarithmic approximation it is given by the conformally invariant BK equation for the evolution of color dipoles. In QCD, the next-to-leading order BK equation has both conformal and non-conformal parts, the latter providing the running of the coupling constant. To separate the conformally invariant effects from the running-coupling effects, we calculate the NLO evolution of the color dipoles in the conformal ${\\cal N}$=4 SYM theory. We define the ``composite dipole operator' with the rapidity cutoff preserving conformal invariance. The resulting M\\"obius invariant kernel agrees with the forward NLO BFKL calculation of Ref. 1

  7. NLO Hierarchy of Wilson Lines Evolution

    SciTech Connect

    Balitsky, Ian

    2015-03-01

    The high-energy behavior of QCD amplitudes can be described in terms of the rapidity evolution of Wilson lines. I present the hierarchy of evolution equations for Wilson lines in the next-to-leading order.

  8. NLO evolution of color dipoles in N=4 SYM

    SciTech Connect

    Chirilli, Giovanni A.; Balitsky, Ian

    2009-07-04

    Here, high-energy behavior of amplitudes in a gauge theory can be reformulated in terms of the evolution of Wilson-line operators. In the leading logarithmic approximation it is given by the conformally invariant BK equation for the evolution of color dipoles. In QCD, the next-to-leading order BK equation has both conformal and non-conformal parts, the latter providing the running of the coupling constant. To separate the conformally invariant effects from the running-coupling effects, we calculate the NLO evolution of the color dipoles in the conformal ${\\cal N}$=4 SYM theory. We define the "composite dipole operator" with the rapidity cutoff preserving conformal invariance.

  9. NLO evolution of 3-quark Wilson loop operator

    DOE PAGESBeta

    Balitsky, I.; Grabovsky, A. V.

    2015-01-07

    It is well known that high-energy scattering of a meson from some hadronic target can be described by the interaction of that target with a color dipole formed by two Wilson lines corresponding to fast quark-antiquark pair. Moreover, the energy dependence of the scattering amplitude is governed by the evolution equation of this color dipole with respect to rapidity. Similarly, the energy dependence of scattering of a baryon can be described in terms of evolution of a three-Wilson-lines operator with respect to the rapidity of the Wilson lines. We calculate the evolution of the 3-quark Wilson loop operator in themore » next-to-leading order (NLO) and present a quasi-conformal evolution equation for a composite 3-Wilson-lines operator. Thus we also obtain the linearized version of that evolution equation describing the amplitude of the odderon exchange at high energies.« less

  10. NLO evolution of 3-quark Wilson loop operator

    SciTech Connect

    Balitsky, I.; Grabovsky, A. V.

    2015-01-07

    It is well known that high-energy scattering of a meson from some hadronic target can be described by the interaction of that target with a color dipole formed by two Wilson lines corresponding to fast quark-antiquark pair. Moreover, the energy dependence of the scattering amplitude is governed by the evolution equation of this color dipole with respect to rapidity. Similarly, the energy dependence of scattering of a baryon can be described in terms of evolution of a three-Wilson-lines operator with respect to the rapidity of the Wilson lines. We calculate the evolution of the 3-quark Wilson loop operator in the next-to-leading order (NLO) and present a quasi-conformal evolution equation for a composite 3-Wilson-lines operator. Thus we also obtain the linearized version of that evolution equation describing the amplitude of the odderon exchange at high energies.

  11. NLO evolution of color dipoles in N=4 SYM

    DOE PAGESBeta

    Chirilli, Giovanni A.; Balitsky, Ian

    2009-07-04

    Here, high-energy behavior of amplitudes in a gauge theory can be reformulated in terms of the evolution of Wilson-line operators. In the leading logarithmic approximation it is given by the conformally invariant BK equation for the evolution of color dipoles. In QCD, the next-to-leading order BK equation has both conformal and non-conformal parts, the latter providing the running of the coupling constant. To separate the conformally invariant effects from the running-coupling effects, we calculate the NLO evolution of the color dipoles in the conformalmore » $${\\cal N}$$=4 SYM theory. We define the "composite dipole operator" with the rapidity cutoff preserving conformal invariance.« less

  12. Resummation of soft gluon logarithms in the DGLAP evolution of fragmentation functions

    SciTech Connect

    Albino, S.; Kniehl, B.A.; Kramer, G.; Ochs, W.

    2006-03-01

    We define a general scheme for the evolution of fragmentation functions which resums both soft gluon logarithms and mass singularities in a consistent manner and to any order, and requires no additional theoretical assumptions. Using the double logarithmic approximation and the known perturbative results for the splitting functions, we present our scheme with the complete contribution from the double logarithms, being the largest soft gluon logarithms. We show that the resulting approximation is more complete than the modified leading logarithm approximation even with the fixed order contribution calculated to leading order only, and find, after using it to fit quark and gluon fragmentation functions to experimental data, that this approximation in our scheme gives a good description of the data from the largest x{sub p} values to the peak region in {xi}=ln(1/x{sub p}), in contrast to other approximations. In addition, we develop a treatment of hadron mass effects which gives additional improvements at large {xi}.

  13. IR-Improved DGLAP-CS Theory

    DOE PAGESBeta

    Ward, B. F. L.

    2008-01-01

    We show that it is possible to improve the infrared aspects of the standard treatment of the DGLAP-CS evolution theory to take into account a large class of higher-order corrections that significantly improve the precision of the theory for any given level of fixed-order calculation of its respective kernels. We illustrate the size of the effects we resum using the moments of the parton distributions.

  14. Markovian Monte Carlo program EvolFMC v.2 for solving QCD evolution equations

    NASA Astrophysics Data System (ADS)

    Jadach, S.; Płaczek, W.; Skrzypek, M.; Stokłosa, P.

    2010-02-01

    We present the program EvolFMC v.2 that solves the evolution equations in QCD for the parton momentum distributions by means of the Monte Carlo technique based on the Markovian process. The program solves the DGLAP-type evolution as well as modified-DGLAP ones. In both cases the evolution can be performed in the LO or NLO approximation. The quarks are treated as massless. The overall technical precision of the code has been established at 5×10. This way, for the first time ever, we demonstrate that with the Monte Carlo method one can solve the evolution equations with precision comparable to the other numerical methods. New version program summaryProgram title: EvolFMC v.2 Catalogue identifier: AEFN_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFN_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including binary test data, etc.: 66 456 (7407 lines of C++ code) No. of bytes in distributed program, including test data, etc.: 412 752 Distribution format: tar.gz Programming language: C++ Computer: PC, Mac Operating system: Linux, Mac OS X RAM: Less than 256 MB Classification: 11.5 External routines: ROOT ( http://root.cern.ch/drupal/) Nature of problem: Solution of the QCD evolution equations for the parton momentum distributions of the DGLAP- and modified-DGLAP-type in the LO and NLO approximations. Solution method: Monte Carlo simulation of the Markovian process of a multiple emission of partons. Restrictions:Limited to the case of massless partons. Implemented in the LO and NLO approximations only. Weighted events only. Unusual features: Modified-DGLAP evolutions included up to the NLO level. Additional comments: Technical precision established at 5×10. Running time: For the 10 6 events at 100 GeV: DGLAP NLO: 27s; C-type modified DGLAP NLO: 150s (MacBook Pro with Mac OS X v.10

  15. Cut moments and a generalization of DGLAP equations

    NASA Astrophysics Data System (ADS)

    Kotlorz, D.; Mikhailov, S. V.

    2014-06-01

    We elaborate a cut (truncated) Mellin moments (CMM) approach that is constructed to study deep inelastic scattering in lepton-hadron collisions at the natural kinematic constraints. We show that generalized CMM obtained by multiple integrations of the original parton distribution f ( x, μ 2) as well as ones obtained by multiple differentiations of this f ( x, μ 2) also satisfy the DGLAP equations with the correspondingly transformed evolution kernel P ( z). Appropriate classes of CMM for the available experimental kinematic range are suggested and analyzed. Similar relations can be obtained for the structure functions F ( x), being the Mellin convolution F = C * f , where C is the coefficient function of the process.

  16. Small-x DIS in NLO

    SciTech Connect

    Ian Balitsky

    2011-04-01

    Deep inelastic scattering in the saturation region (for small $x$ and/or large nucleus) is described by the evolution of color dipoles. In the leading order this evolution is governed by the non-linear BK equation. To see if this equation is relevant for existing or future DIS accelerators (like EIC or LHeC) one needs to know how big are the next-to-leading order (NLO) corrections. I review the calculation of the NLO corrections to high-energy amplitudes in QCD.

  17. Linear vs non-linear QCD evolution in the neutrino-nucleon cross section

    NASA Astrophysics Data System (ADS)

    Albacete, Javier L.; Illana, José I.; Soto-Ontoso, Alba

    2016-03-01

    Evidence for an extraterrestrial flux of ultra-high-energy neutrinos, in the order of PeV, has opened a new era in Neutrino Astronomy. An essential ingredient for the determination of neutrino fluxes from the number of observed events is the precise knowledge of the neutrino-nucleon cross section. In this work, based on [1], we present a quantitative study of σνN in the neutrino energy range 104 < Eν < 1014 GeV within two transversal QCD approaches: NLO DGLAP evolution using different sets of PDFs and BK small-x evolution with running coupling and kinematical corrections. Further, we translate this theoretical uncertainty into upper bounds for the ultra-high-energy neutrino flux for different experiments.

  18. Decoupling of the DGLAP evolution equations by Laplace method

    NASA Astrophysics Data System (ADS)

    Boroun, G. R.; Zarrin, S.; Teimoury, F.

    2015-10-01

    In this paper we derive two second-order differential equations for the gluon and singlet distribution functions by using the Laplace transform method. We decoupled the solutions of the singlet and gluon distributions into the initial conditions (function and derivative of the function) at the virtuality Q 0 2 separately as these solutions are defined by F 2 s ( x, Q 2) = F( F 0 ,∂ F s0 and G( x, Q 2)= G( G 0, ∂ G 0. We compared our results with the MSTW parameterization and the experimental measurements of F 2 p ( x, Q 2.

  19. Helac-Nlo

    NASA Astrophysics Data System (ADS)

    Bevilacqua, G.; Czakon, M.; Garzelli, M. V.; van Hameren, A.; Kardos, A.; Papadopoulos, C. G.; Pittau, R.; Worek, M.

    2013-03-01

    Based on the OPP technique and the HELAC framework, HELAC-1LOOP is a program that is capable of numerically evaluating QCD virtual corrections to scattering amplitudes. A detailed presentation of the algorithm is given, along with instructions to run the code and benchmark results. The program is part of the HELAC-NLO framework that allows for a complete evaluation of QCD NLO corrections. Catalogue identifier: AEOC_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOC_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 290945 No. of bytes in distributed program, including test data, etc.: 3013326 Distribution format: tar.gz Programming language: Fortran (gfortran(http://gcc.gnu.org/fortran/), lahey95 (http://www.lahey.com), ifort3(http://software.intel.com)). Computer: Any. Operating system: Linux, Unix, Mac OS. Classification: 11.1. Nature of problem: The evaluation of virtual one-loop amplitudes for multi-particle scattering is a long-standing problem [1]. In recent years the OPP reduction technique [2] opened the road for a fully numerical approach based on the evaluation of the one-loop amplitude for well-defined values of the loop momentum. Solution method: By using HELAC [3-5] and CutTools [6], HELAC-1LOOP is capable of evaluating QCD virtual corrections [7]. The one-loop n-particle amplitudes are constructed as part of the n+2 tree-order ones, by using the basic recursive algorithm used in HELAC. A Les Houches Event (LHE) file is produced, combining the complete information from tree-order and virtual one-loop contributions. In conjunction with real corrections, obtained with the use of HELAC-DIPOLES [8], the full NLO corrections can be computed. The program has been successfully used in many applications.

  20. IR-improved DGLAP-CS QCD parton showers in Pythia8

    NASA Astrophysics Data System (ADS)

    Ward, B. F. L.

    2016-04-01

    We introduce the recently developed IR-improved DGLAP-CS theory into the showers in Pythia8, as this Monte Carlo event generator is in wide use at LHC. We show that, just as it was true in the IR-improved shower Monte Carlo Herwiri, which realizes the IR-improved DGLAP-CS theory in the Herwig6.5 environment, the soft limit in processes such as single heavy gauge boson production is now more physical in the IR-improved DGLAP-CS theory version of Pythia8. This opens the way to one's getting a comparison between the actual detector simulations for some of the LHC experiments between IR-improved and unimproved showers as Pythia8 is used in detector simulations at LHC whereas Herwig6.5, the environment of the only other IR-improved DGLAP-CS QCD MC in the literature, Herwiri1.031, is not any longer so used. Our achieving the availability of the IR-improved DGLAP-CS Pythia8 then is an important step in the further development of the LHC precision theory program under development by the author and his collaborators.

  1. Pion's valence-quark GPD and its extension beyond DGLAP region

    NASA Astrophysics Data System (ADS)

    Mezrag, Cédric; Moutarde, Hervé; Rodríguez-Quintero, José

    2016-03-01

    We briefly report on a recent computation, with the help of a fruitful algebraic model, sketching the pion valence dressed-quark generalized parton distribution and, very preliminary, discuss on a possible avenue to get reliable results in both Dokshitzer-Gribov-Lipatov-Altarelli-Parisi (DGLAP) and Efremov-Radyushkin-Brodsky-Lepage (ERBL) kinematial regions.

  2. Photon impact factor in the NLO

    SciTech Connect

    Balitsky, Ian

    2013-04-01

    The photon impact factor for the BFKL pomeron is calculated in the next-to-leading order (NLO) approximation using the operator expansion in Wilson lines. The result is represented as a NLO k{sub T}-factorization formula for the structure functions of small-x deep inelastic scattering.

  3. Gluonic Spin Contribution to Proton Spin at NLO

    SciTech Connect

    Casey, Andrew

    2011-05-24

    In 1988, when the EMC results showed that the quarks had a much smaller contribution to the spin of the proton than previously thought, the 'Proton Spin Crisis' began. Since then, considerable effort has been directed into discovering the main contributors to proton spin and how much each contributes. One such contributor is the gluonic spin component. QCD NLO evolution equations are combined with boundary conditions obtained from heavy quark decoupling expressions to evolve the equations from infinity to the mass of the charm quark in order to determine the gluonic spin contribution.

  4. Interplay between IR-improved DGLAP-CS theory and the precision of an NLO ME matched parton shower MC in relation to LHCb data

    NASA Astrophysics Data System (ADS)

    Mukhopadhyay, A.; Ward, B. F. L.

    2016-03-01

    We use comparison with recent LHCb data on single Z/γ∗ production and decay to lepton pairs as a vehicle to study the current status of the application of our approach of exact amplitude-based resummation in quantum field theory to precision quantum chromodynamics (QCD) calculations, by realistic MC event generator methods, as needed for precision large hadron collider (LHC) physics. This represents an extension of the phase space of our previous studies based on comparison with CMS and ATLAS data, as the pseudo-rapidity range measured by the LHCb for leptons in the data we study is 2.0 < η < 4.5 to be compared with |η| < 4.6(2.4) in our previous CMS(ATLAS) data comparison for the same processes. To be precise, for μ+μ‑ decays, the CMS data had |η| < 2.1 while, for e+e‑ decays, the CMS data had |η| < 2.1 for both leptons for the Zγ∗pT spectrum and had one lepton with |η| < 2.5 and one with |η| < 4.6 for the Z/γ∗ rapidity spectrum. The analyses we present here with the LHCb data thus represent an important addition to our previous results, as it is essential that theoretical predictions be able to control all of the measured phase space at LHC. The level of agreement between the new theory and the data continues to be a reason for optimism.

  5. NLO QCD + NLO EW corrections to WZZ productions with leptonic decays at the LHC

    NASA Astrophysics Data System (ADS)

    Yong-Bai, Shen; Ren-You, Zhang; Wen-Gan, Ma; Xiao-Zhou, Li; Yu, Zhang; Lei, Guo

    2015-10-01

    Precision tests of the Standard Model (SM) require not only accurate experiments, but also precise and reliable theoretical predictions. Triple vector boson production provides a unique opportunity to investigate the quartic gauge couplings and check the validity of the gauge principle in the SM. Since the tree-level predictions alone are inadequate to meet this demand, the next-to-leading order (NLO) calculation becomes compulsory. In this paper, we calculate the NLO QCD + NLO electroweak (EW) corrections to the W ± ZZ productions with subsequent leptonic decays at the 14 TeV LHC by adopting an improved narrow width approximation which takes into account the off-shell contributions and spin correlations from the W ±- and Z-boson leptonic decays. The NLO QCD+EW corrected integrated cross sections for the W ± ZZ productions and some kinematic distributions of final products are provided. The results show that both the NLO QCD and NLO EW corrections are significant. In the jet-veto event selection scheme with p T,jet cut = 50 GeV, the NLO QCD+EW relative corrections to the integrated cross section are 20 .5% and 31 .1%, while the genuine NLO EW relative corrections are -5 .42% and -4 .58%, for the W + ZZ and W - ZZ productions, respectively. We also investigate the theoretical dependence of the integrated cross section on the factorization/renormalization scale, and find that the scale uncertainty is underestimated at the LO due to the fact that the strong coupling α s is not involved in the LO matrix elements.

  6. NLO QCD Predictions for W+3 jets

    SciTech Connect

    Maitre, Daniel; Berger, Carola F.; Bern, Zvi; Febres Cordero, Fernando; Ita, Harald; Dixon, Lance J.; Forde, Darren; Gleisberg, Tanju; Kosower, David; /Saclay, SPhT

    2009-12-09

    In this contribution we present results from the NLO computation of the production of a W boson in association with three jets in hadronic collisions. The results are obtained by combining two programs: BlackHat for the virtual one-loop matrix elements and Sherpa for the real-emission contributions. We present results for the Tevatron and the LHC, and address the issue of the choice of a common factorization and renormalization scale for this process.

  7. Charm and bottom photoproduction at HERA with MC@NLO

    SciTech Connect

    Toll T.; Frixione, S.

    2011-12-01

    We apply the MC@NLO formalism to the production of heavy-quark pairs in pointlike photon-hadron collisions. By combining this result with its analogue relevant to hadron-hadron collisions, we obtain NLO predictions matched to parton showers for the photoproduction of Q{bar Q} pairs. We compare MC{at}NLO results to the measurements of c- and b-flavored hadron observables performed by the H1 and ZEUS Collaborations at HERA.

  8. Synthesis of Polymers Containing Covalently Bonded NLO Chromophores

    NASA Technical Reports Server (NTRS)

    Denga, Xiao-Hua; Sanghadasa, Mohan; Walton, Connie; Penn, Benjamin B.; Amai, Robert L. S.; Clark, Ronald D.

    1998-01-01

    Polymers containing covalently bonded nonlinear optical (NLO) chromophores are expected to possess special properties such as greater stability, better mechanical processing, and easier film formation than their non-polymeric equivalent. For the present work, polymethylmethacrylate (PMMA) was selected as the basic polymer unit on which to incorporate different NLO chromophores. The NLO components were variations of DIVA {[2-methoxyphenyl methylidene]-propanedinitrile} which we prepared from vanillin derivatives and malononitrile. These were esterified with methacrylic acid and polymerized either directly or with methyl methacrylate to form homopolymers or copolymers respectively. Characterization of the polymers and NLO property studies are underway.

  9. NLO error propagation exercise data collection system

    SciTech Connect

    Keisch, B.; Bieber, A.M. Jr.

    1983-01-01

    A combined automated and manual system for data collection is described. The system is suitable for collecting, storing, and retrieving data related to nuclear material control at a bulk processing facility. The system, which was applied to the NLO operated Feed Materials Production Center, was successfully demonstrated for a selected portion of the facility. The instrumentation consisted of off-the-shelf commercial equipment and provided timeliness, convenience, and efficiency in providing information for generating a material balance and performing error propagation on a sound statistical basis.

  10. NLO Jet Physics with BlackHat

    SciTech Connect

    Berger, C.F.; Bern, Z.; Dixon, L.J.; Cordero, F.Febres; Forde, D.; Gleisberg, T.; Ita, H.; Kosower, D.A.; Maitre, D.; /Durham U.

    2010-02-15

    We present several results obtained using the BLACKHAT next-to-leading order QCD program library, in conjunction with SHERPA. In particular, we present distributions for vector boson plus 1,2,3-jet production at the Tevatron and at the asymptotic running energy of the Large Hadron Collider, including new Z + 3-jet distributions. The Z + 2-jet predictions for the second-jet P{sub T} distribution are compared to CDF data. We present the jet-emission probability at NLO in W + 2-jet events at the LHC, where the tagging jets are taken to be the ones furthest apart in pseudorapidity. We analyze further the large left-handed W{sup {+-}} polarization, identified in our previous study, for W bosons produced at high P{sub T} at the LHC.

  11. NLO matrix elements and truncated showers

    NASA Astrophysics Data System (ADS)

    Höche, Stefan; Krauss, Frank; Schönherr, Marek; Siegert, Frank

    2011-08-01

    In this publication, an algorithm is presented that combines the ME+PS approach to merge sequences of tree-level matrix elements into inclusive event samples [1] with the P owheg method, which combines exact next-to-leading order matrix element results with the parton shower [2, 3]. It was developed in parallel to the ME nloPS technique discussed in [4] and has been implemented in the event generator S herpa [5, 6]. The benefits of this approach are exemplified by some first predictions for a number of processes, namely the production of jets in e + e --annihilation, in deep-inelastic ep scattering, in association with single W, Z or Higgs bosons, and with vector boson pairs at hadron colliders.

  12. NLO error propagation exercise: statistical results

    SciTech Connect

    Pack, D.J.; Downing, D.J.

    1985-09-01

    Error propagation is the extrapolation and cumulation of uncertainty (variance) above total amounts of special nuclear material, for example, uranium or /sup 235/U, that are present in a defined location at a given time. The uncertainty results from the inevitable inexactness of individual measurements of weight, uranium concentration, /sup 235/U enrichment, etc. The extrapolated and cumulated uncertainty leads directly to quantified limits of error on inventory differences (LEIDs) for such material. The NLO error propagation exercise was planned as a field demonstration of the utilization of statistical error propagation methodology at the Feed Materials Production Center in Fernald, Ohio from April 1 to July 1, 1983 in a single material balance area formed specially for the exercise. Major elements of the error propagation methodology were: variance approximation by Taylor Series expansion; variance cumulation by uncorrelated primary error sources as suggested by Jaech; random effects ANOVA model estimation of variance effects (systematic error); provision for inclusion of process variance in addition to measurement variance; and exclusion of static material. The methodology was applied to material balance area transactions from the indicated time period through a FORTRAN computer code developed specifically for this purpose on the NLO HP-3000 computer. This paper contains a complete description of the error propagation methodology and a full summary of the numerical results of applying the methodlogy in the field demonstration. The error propagation LEIDs did encompass the actual uranium and /sup 235/U inventory differences. Further, one can see that error propagation actually provides guidance for reducing inventory differences and LEIDs in future time periods.

  13. NLO Vector Boson Production With Light Jets

    SciTech Connect

    Bern, Z.; Diana, G.; Dixon, L.J.; Febres Cordero, F.; Forde, D.; Gleisberg, T.; Hoeche, S.; Ita, H.; Kosower, D.A.; Maitre, D.; Ozeren, K.

    2012-02-15

    In this contribution we present recent progress in the computation of next-to-leading order (NLO) QCD corrections for the production of an electroweak vector boson in association with jets at hadron colliders. We focus on results obtained using the virtual matrix element library BlackHat in conjunction with SHERPA, focusing on results relevant to understanding the background to top production. The production of a vector boson in association with several jets at the Large Hadron Collider (LHC) is an important background for other Standard Model processes as well as new physics signals. In particular, the production of a W boson in association with many jets is an important background for processes involving one or more top quarks. Precise predictions for the backgrounds are crucial to measurement of top-quark processes. Vector boson production in association with multiple jets is also a very important background for many SUSY searches, as it mimics the signatures of many typical decay chains. Here we will discuss how polarization information can be used as an additional handle to differentiate top pair production from 'prompt' W-boson production. More generally, ratios of observables, for example for events containing a W boson versus those containing a Z boson, are expected to be better-behaved as many uncertainties cancel in such ratios. Precise calculation of ratios, along with measurement of one of the two processes in the ratio, can be used in data-driven techniques for estimating backgrounds.

  14. NLO QCD method of the polarized semiinclusive DIS data analysis

    SciTech Connect

    Sissakian, A.N.; Shevchenko, O.Yu.; Ivanov, O.N.

    2006-05-01

    Method of polarized semi-inclusive deep inelastic scattering (SIDIS) data analysis in the next to leading order (NLO) QCD is developed. Within the method one first directly extracts in NLO few first truncated (available to measurement) Mellin moments of the quark helicity distributions. Second, using these moments as an input to the proposed modification of the Jacobi polynomial expansion method (MJEM), one eventually reconstructs the local quark helicity distributions themselves. All numerical tests demonstrate that MJEM allows us to reproduce with the high precision the input local distributions even inside the narrow Bjorken x region accessible for experiment. It is of importance that only four first input moments are sufficient to achieve a good quality of reconstruction. The application of the method to the simulated SIDIS data on the pion production is considered. The obtained results encourage one that the proposed NLO method can be successfully applied to the SIDIS data analysis. The analysis of HERMES data on pion production is performed. To this end the pion difference asymmetries are constructed from the measured by HERMES standard semi-inclusive spin asymmetries. The LO results of the valence distribution reconstruction are in a good accordance with the respective leading order SMC and HERMES results, while the NLO results are in agreement with the existing NLO parametrizations on these quantities.

  15. Conformal kernel for NLO BFKL equation in ${\\cal N}$=4 SYM

    SciTech Connect

    Balitsky, Ian; Chirilli, Giovanni

    2009-01-01

    Using the requirement of M\\"{o}bius invariance of ${\\cal N}$=4 SYM amplitudes in the Regge limit we restore the conformal NLO BFKL kernel out of the eigenvalues known from the forward NLO BFKL result.

  16. Development of Polyimides-Based NLO Materials for Electrooptical Applications

    NASA Technical Reports Server (NTRS)

    Rutherford, Jacqueline; Li, Xiang; Mintz, Eric A.; Bu, Xiu R.

    1998-01-01

    Development of thermally stable optical materials for nonlinear optics have recently focused on the covalent incorporation of NLO chromophores into high performance polymers, especially thermally stable and processable polyamides. One key aspect for the incorporation of robust NLO chromophores into high Tg polymers is to sustain poling induced order. Other advantages include high loading level of chromophores, and elimination of possible phase separation as well as chromophore sublimation at processing or working temperature. We have prepared several polyimide based polymers which are covalently linked with thermally stable chromophores that we have developed, since polyamides generally exhibit high Tg and good film transparency. Here, we report the development and subsequent incorporation of indoline based chromophores into polyamides, leading to thermally stable NLO polymers.

  17. Global NLO Analysis of Nuclear Parton Distribution Functions

    SciTech Connect

    Hirai, M.; Kumano, S.; Nagai, T.-H.

    2008-02-21

    Nuclear parton distribution functions (NPDFs) are determined by a global analysis of experimental measurements on structure-function ratios F{sub 2}{sup A}/F{sub 2}{sup A{sup '}} and Drell-Yan cross section ratios {sigma}{sub DY}{sup A}/{sigma}{sub DY}{sup A{sup '}}, and their uncertainties are estimated by the Hessian method. The NPDFs are obtained in both leading order (LO) and next-to-leading order (NLO) of {alpha}{sub s}. As a result, valence-quark distributions are relatively well determined, whereas antiquark distributions at x>0.2 and gluon distributions in the whole x region have large uncertainties. The NLO uncertainties are slightly smaller than the LO ones; however, such a NLO improvement is not as significant as the nucleonic case.

  18. NLO QCD corrections to graviton induced deep inelastic scattering

    NASA Astrophysics Data System (ADS)

    Stirling, W. J.; Vryonidou, E.

    2011-06-01

    We consider Next-to-Leading-Order QCD corrections to ADD graviton exchange relevant for Deep Inelastic Scattering experiments. We calculate the relevant NLO structure functions by calculating the virtual and real corrections for a set of graviton interaction diagrams, demonstrating the expected cancellation of the UV and IR divergences. We compare the NLO and LO results at the centre-of-mass energy relevant to HERA experiments as well as for the proposed higher energy lepton-proton collider, LHeC, which has a higher fundamental scale reach.

  19. Highly Non-Linear Optical (NLO) organic crystals

    NASA Technical Reports Server (NTRS)

    Harris, J. Milton

    1987-01-01

    This research project involves the synthesis and characterization of organic materials having powerful nonlinear optical (NLO) properties and the growth of highly ordered crystals and monomolecular films of these materials. Research in four areas is discussed: theoretical design of new materials, characterization of NLO materials, synthesis of new materials and development of coupling procedures for forming layered films, and improvement of the techniques for vapor phase and solution phase growth of high quality organic crystals. Knowledge gained from these experiments will form the basis for experiments in the growth of these crystals.

  20. The dihadron fragmentation function and its evolution

    SciTech Connect

    Majumder, Abhijit; Wang, Xin-Nian

    2004-02-24

    Dihadron fragmentation functions and their evolution arestudied in the process of e+e- annihilation. Under the collinearfactorization approximation and facilitated by the cut-vertex technique,the two hadron inclusive cross section at leading order (LO) is shown tofactorize into a short distance parton cross section and a long distancedihadron fragmentation function. We provide the definition of such adihadron fragmentation function in terms of parton matrix elements andderive its DGLAP evolution equation at leading log. The evolutionequation for the non-singlet quark fragmentation function is solvednumerically with a simple ansatz for the initial condition and resultsare presented for cases of physical interest.

  1. NLO thermal dilepton rate at non-zero momentum

    NASA Astrophysics Data System (ADS)

    Laine, M.

    2013-11-01

    The vector channel spectral function and the dilepton production rate from a QCD plasma at a temperature above a few hundred MeV are evaluated up to next-to-leading order (NLO) including their dependence on a non-zero momentum with respect to the heat bath. The invariant mass of the virtual photon is taken to be in the range ~ ( πT)2 ~ (1GeV)2, generalizing previous NLO results valid for ≫ ( πT)2. In the opposite regime 0 < ≪ ( πT)2 the loop expansion breaks down, but agrees nevertheless in order of magnitude with a previous result obtained through resummations. Ways to test the vector spectral function through comparisons with imaginary-time correlators measured on the lattice are discussed.

  2. Subtractive Renormalization Group Invariance: Pionless EFT at NLO

    SciTech Connect

    Timoteo, Varese S.; Szpigel, Sergio; Duraes, Francisco O.

    2010-11-12

    We show some results concerning the renormalization group (RG) invariance of the nucleon-nucleon (NN) interaction in pionless effective field theory at next-to-leading order (NLO), using a non-relativistic Callan-Symanzik equation (NRCS) for the driving term of the Lippmann-Schwinger (LS) equation with three recursive subtractions. The phase-shifts obtained for the RG evolved potential are same as those for the original potential, apart from relative differences of order 10{sup -15}.

  3. The development of new NLO crystals in the borate series

    NASA Astrophysics Data System (ADS)

    Chen, Chuangtian; Wu, Yicheng; Li, Rukang

    1990-01-01

    It is well known that the inorganic borates exist in numerous structural types, and some crystals such as KB5 (KB 5O 8·4H 2O) and BBO(β-BaB 2O 4) are excellent nonlinear optical (NLO) materials, particularly in the ultraviolet region. In this review, we are going to approach our topic from the anionic group theory, which we have begun to develop in the late 1960's. A systematic classification has been made of the borate series in terms of the structural types of the anionic groups. Calculations have been made for the linear and NLO properties for most of the important borate anionic groups, including second-order susceptibilities and absorption edges in the ultraviolet spectral region. We have therefore been led to the formulation of a series of structural criteria, which serve as useful guidelines for the screening, characterization, and development of certain borate crystals, such as BBO (β-BaB 2O 4, i.e., BaB 2O 4 in its low-temperature modification) and LBO (LiB 3O 5) as new materials. The characteristic features of BBO and LBO crystals, excellent NLO materials developed during the past few years in China at the Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, are also discussed.

  4. A critical appraisal of NLO+PS matching methods

    NASA Astrophysics Data System (ADS)

    Höche, Stefan; Krauss, Frank; Schönherr, Marek; Siegert, Frank

    2012-09-01

    In this publication, uncertainties in and differences between the M C@NLO and P OWHEG methods for matching next-to-leading order QCD calculations with parton showers are discussed. Implementations of both algorithms within the event generator S HERPA and based on Catani-Seymour subtraction are employed to assess the impact on a representative selection of observables. In the case of M C@NLO a substantial simplification is achieved by using dipole subtraction terms to generate the first emission. A phase space restriction is employed, which allows to vary in a transparent way the amount of non-singular radiative corrections that are exponentiated. Effects on various observables are investigated, using the production of a Higgs boson in gluon fusion, with or without an associated jet, as a benchmark process. The case of H+jet production is presented for the first time in an NLO+PS matched simulation. Uncertainties due to scale choices and non-perturbative effects are explored in the production of W ± and Z bosons in association with a jet. Corresponding results are compared to data from the Tevatron and LHC experiments.

  5. A Critical Appraisal of NLO+PS Matching Methods

    SciTech Connect

    Hoeche, Stefan; Krauss, Frank; Schonherr, Marek; Siegert, Frank; /Freiburg U.

    2012-03-19

    In this publication, uncertainties in and differences between the MC{at}NLO and POWHEG methods for matching next-to-leading order QCD calculations with parton showers are discussed. Implementations of both algorithms within the event generator SHERPA are employed to assess the impact on a representative selection of observables. In the MC{at}NLO approach a phase space restriction has been added to subtraction and parton shower, which allows to vary in a transparent way the amount of non-singular radiative corrections that are exponentiated. Effects on various observables are investigated, using the production of a Higgs boson in gluon fusion, with or without an associated jet, as a benchmark process. The case of H+jet production is presented for the first time in an NLO+PS matched simulation. Uncertainties due to scale choices and non-perturbative effects are explored in the production of W{sup {+-}} and Z bosons in association with a jet. Corresponding results are compared to data from the Tevatron and LHC experiments.

  6. NLO vertex for a forward jet plus a rapidity gap at high energies

    SciTech Connect

    Hentschinski, Martin; Madrigal Martínez, José Daniel; Murdaca, Beatrice; Vera, Agustín Sabio

    2015-04-10

    We present the calculation of the forward jet vertex associated to a rapidity gap (coupling of a hard pomeron to the jet) in the BFKL formalism at next-to-leading order (NLO). Real emission contributions are computed via Lipatov’s effective action. The NLO jet vertex turns out to be finite within collinear factorization and allows, together with the NLO non-forward gluon Green’s function, to perform NLO studies of jet production in diffractive events (e.g. Mueller-Tang dijets)

  7. Small-x evolution of structure functions in the next-to-leading order

    SciTech Connect

    Giovanni A. Chirilli

    2010-01-01

    The high-energy behavior of amplitudes in gauge theories can be reformulated in terms of the evolution of Wilson-line operators. In the leading order this evolution is governed by the non-linear Balitsky-Kovchegov (BK) equation. In QCD the NLO kernel has both conformal and non-conformal parts. To separate the conformally invariant effects from the running-coupling effects, we calculate the NLO evolution of the color dipoles in the conformal N = 4 SYM theory, then we define the "composite dipole operator", and the resulting Mobius invariant kernel for this operator agrees with the forward NLO BFKL calculation.

  8. NLO QCD corrections to ZZ jet production at hadron colliders

    SciTech Connect

    Binoth, T.; Gleisberg, T.; Karg, S.; Kauer, N.; Sanguinetti, G.; /Annecy, LAPTH

    2010-05-26

    A fully differential calculation of the next-to-leading order QCD corrections to the production of Z-boson pairs in association with a hard jet at the Tevatron and LHC is presented. This process is an important background for Higgs particle and new physics searches at hadron colliders. We find sizable corrections for cross sections and differential distributions, particularly at the LHC. Residual scale uncertainties are typically at the 10% level and can be further reduced by applying a veto against the emission of a second hard jet. Our results confirm that NLO corrections do not simply rescale LO predictions.

  9. NLO QCD corrections to tri-boson production

    NASA Astrophysics Data System (ADS)

    Binoth, T.; Ossola, G.; Papadopoulos, C. G.; Pittau, R.

    2008-06-01

    We present a calculation of the NLO QCD corrections for the production of three vector bosons at the LHC, namely ZZZ, W+W-Z, W+ZZ, and W+W-W+ production. The virtual corrections are computed using the recently proposed method of reduction at the integrand level (OPP reduction). Concerning the contributions coming from real emission we used the dipole subtraction to treat the soft and collinear divergences. We find that the QCD corrections for these electroweak processes are in the range between 70 and 100 percent. As such they have to be considered in experimental studies of triple vector boson production at the LHC.

  10. Evolution.

    ERIC Educational Resources Information Center

    Mayr, Ernst

    1978-01-01

    Traces the history of evolution theory from Lamarck and Darwin to the present. Discusses natural selection in detail. Suggests that, besides biological evolution, there is also a cultural evolution which is more rapid than the former. (MA)

  11. The NLO QCD corrections to B c meson production in Z 0 decays

    NASA Astrophysics Data System (ADS)

    Qiao, Cong-Feng; Sun, Li-Ping; Zhu, Rui-Lin

    2011-08-01

    The decay width of Z 0 to B c meson is evaluated at the next-to-leading order (NLO) accuracy in strong interaction. Numerical calculation shows that the NLO correction to this process is remarkable. The quantum chromodynamics (QCD) renormalization scale dependence of the results is obviously depressed, and hence the uncertainties lying in the leading order calculation are reduced.

  12. Spin polarisation of tt¯γγ production at NLO+PS with GoSam interfaced to MadGraph5_aMC@NLO

    DOE PAGESBeta

    van Deurzen, Hans; Frederix, Rikkert; Hirschi, Valentin; Luisoni, Gionata; Mastrolia, Pierpaolo; Ossola, Giovanni

    2016-04-22

    Here, we present an interface between the multipurpose Monte Carlo tool MadGraph5_aMC@NLO and the automated amplitude generator GoSam. As a first application of this novel framework, we compute the NLO corrections to pp→ tt¯H and pp→ tt¯γγ matched to a parton shower. In the phenomenological analyses of these processes, we focus our attention on observables which are sensitive to the polarisation of the top quarks.

  13. The SM and NLO Multileg Working Group: Summary Report

    SciTech Connect

    Andersen, J.R.; Archibald, J.; Badger, S.; Ball, R.D.; Bevilacqua, G.; Bierenbaum, I.; Binoth, T.; Boudjema, F.; Boughezal, R.; Bredenstein, A.; Britto, R.; Campanelli, M.; Campbell, J.; Carminati, L.; Chachamis, G.; Ciulli, V.; Cullen, G.; Czakon, M.; Del Debbio, L.; Denner, A.; Dissertori, G.; /Edinburgh U. /Zurich, ETH /Michigan State U. /CAFPE, Granada /CERN /Durham U., IPPP /DESY, Zeuthen /Democritos Nucl. Res. Ctr. /Valencia U., IFIC /Annecy, LAPTH /Zurich U. /KEK, Tsukuba /Saclay, SPhT /University Coll. London /Fermilab /INFN, Milan /Milan U. /PSI, Villigen /Florence U. /INFN, Florence /RWTH Aachen U.

    2012-04-10

    After years of waiting, and after six Les Houches workshops, the era of LHC running is finally upon us, albeit at a lower initial center-of-mass energy than originally planned. Thus, there has been a great sense of anticipation from both the experimental and theoretical communities. The last two years, in particular, have seen great productivity in the area of multi-parton calculations at leading order (LO), next-to-leading order (NLO) and next-to-next-to-leading order (NNLO), and this productivity is reflected in the proceedings of the NLM group. Both religions, Feynmanians and Unitarians, as well as agnostic experimenters, were well-represented in both the discussions at Les Houches, and in the contributions to the write-up. Next-to-leading order (NLO) is the first order at which the normalization, and in some cases the shape, of perturbative cross sections can be considered reliable. This can be especially true when probing extreme kinematic regions, as for example with boosted Higgs searches considered in several of the contributions to this writeup. A full understanding for both standard model and beyond the standard model physics at the LHC requires the development of fast, reliable programs for the calculation of multi-parton final states at NLO. There have been many advances in the development of NLO techniques, standardization and automation for such processes and this is reflected in the contributions to the first section of this writeup. Many calculations have previously been performed with the aid of semi-numerical techniques. Such techniques, although retaining the desired accuracy, lead to codes which are slow to run. Advances in the calculation of compact analytic expressions for Higgs + 2 jets have resulted in the development of much faster codes, which extend the phenomenology that can be conducted, as well as making the code available to the public for the first time. A prioritized list of NLO cross sections was assembled at Les Houches in 2005

  14. The nonsinglet structure function evolution by Laplace method

    SciTech Connect

    Boroun, G. R. E-mail: boroun@razi.ac.ir; Zarrin, S.

    2015-12-15

    We derive a general scheme for the evolution of the nonsinglet structure function at the leadingorder (LO) and next-to-leading-order (NLO) by using the Laplace-transform technique. Results for the nonsinglet structure function are compared with MSTW2008, GRV, and CKMT parameterizations and also EMC experimental data in the LO and NLO analysis. The results are in good agreement with the experimental data and other parameterizations in the low- and large-x regions.

  15. Prompt atmospheric neutrinos and muons: NLO versus LO QCD predictions

    SciTech Connect

    Gelmini, Graciela; Gondolo, Paolo; Varieschi, Gabriele

    2000-02-01

    We compare the leading and next-to-leading order QCD predictions for the flux of atmospheric muons and neutrinos from decays of charmed particles. We find that the full NLO lepton fluxes can be approximated to within {approx}10% by the Born-level fluxes multiplied by an overall factor of 2.2-2.4, which depends slightly on the PDF. This supports the approach of Thunman, Ingelman and Gondolo. We also find that their very low lepton fluxes are due to the mild slope they used for the gluon distribution function at small momentum fractions, and that substantially larger lepton fluxes result when the slope of the gluon distribution function at small momentum fractions is larger. (c) 2000 The American Physical Society.

  16. Small-x Evolution of Structure Functions in the Next-to-Leading Order

    SciTech Connect

    Chirilli, Giovanni A.

    2009-12-17

    The high-energy behavior of amplitudes in gauge theories can be reformulated in terms of the evolution of Wilson-line operators. In the leading order this evolution is governed by the nonlinear Balitsky-Kovchegov (BK) equation. The NLO corrections define the scale of the running-coupling constant in the BK equation and in QCD, its kernel has both conformal and non-conformal parts. To separate the conformally invariant effects from the running-coupling effects, we calculate the NLO evolution of the color dipoles in the conformal N = 4 SYM theory, then we define the 'composite dipole operator' with the rapidity cutoff preserving conformal invariance, and the resulting Moebius invariant kernel for this operator agrees with the forward NLO BFKL calculation.In QCD, the NLO kernel for the composite operators resolves in a sum of the conformal part and the running-coupling part.

  17. Small-x Evolution of Structure Functions in the Next-to-Leading Order

    SciTech Connect

    Giovanni Antonio Chirilli

    2009-12-01

    The high-energy behavior of amplitudes in gauge theories can be reformulated in terms of the evolution of Wilson-line operators. In the leading order this evolution is governed by the nonlinear Balitsky-Kovchegov (BK) equation. The NLO corrections define the scale of the running coupling constant in the BK equation and in QCD, its kernel has both conformal and non-conformal parts. To separate the conformally invariant effects from the running-coupling effects, we calculate the NLO evolution of the color dipoles in the conformal N = 4 SYM theory, then we define the "composite dipole operator" with the rapidity cutoff preserving conformal invariance, and the resulting Möbius invariant kernel for this operator agrees with the forward NLO BFKL calculation. In QCD, the NLO kernel for the composite operators resolves in a sum of the conformal part and the running-coupling part.

  18. Donor-acceptor organo-imido polyoxometalates: high transparency, high activity redox-active NLO chromophores.

    PubMed

    Al-Yasari, Ahmed; Van Steerteghem, Nick; El Moll, Hani; Clays, Koen; Fielden, John

    2016-02-21

    We show that polyoxometalates (POMs) are an excellent redox-active acceptor on which to base high performance 2(nd) order non-linear optical (NLO) chromophores. This is demonstrated through three new organoimido-Lindqvist derivatives with HRS β0-values exceeding those of any dipolar organic system with comparable donor, π-system and absorption profile. Thus, organoimido POMs may provide a new generation of high performance, high transparency, and potentially redox-switchable NLO materials. PMID:26815652

  19. ZZ jet and Graviton jet at NLO QCD: recent applications using GOLEM methods

    SciTech Connect

    Karg, Stefan; Binoth, Thomas; Gleisberg, Tanju; Kauer, Nikolas; Sanguinetti, Gregory; Kramer, Michael; Li, Qiang; Zeppenfeld, Dieter; /Karlsruhe U., ITP

    2010-05-26

    In this talk we discuss recent progress concerning precise predictions for hadron colliders. We show results of two applications of tensor reduction using GOLEM methods: the next-to-leading order (NLO) corrections to pp {yields} ZZ + jet as an important background for Higgs particle and new physics searches at hadron colliders, and the NLO corrections to graviton plus jet hadroproduction, which is an important channel for graviton searches at the Tevatron and the LHC.

  20. Multi-jet Merging with NLO Matrix Elements

    SciTech Connect

    Siegert, Frank; Hoche, Stefan; Krauss, Frank; Schonherr, Marek; /Dresden, Tech. U.

    2011-08-18

    In the algorithm presented here, the ME+PS approach to merge samples of tree-level matrix elements into inclusive event samples is combined with the POWHEG method, which includes exact next-to-leading order matrix elements in the parton shower. The advantages of the method are discussed and the quality of its implementation in SHERPA is exemplified by results for e{sup +}e{sup -} annihilation into hadrons at LEP, for deep-inelastic lepton-nucleon scattering at HERA, for Drell-Yan lepton-pair production at the Tevatron and for W{sup +}W{sup -}-production at LHC energies. The simulation of hard QCD radiation in parton-shower Monte Carlos has seen tremendous progress over the last years. It was largely stimulated by the need for more precise predictions at LHC energies where the large available phase space allows additional hard QCD radiation alongside known Standard Model processes or even signals from new physics. Two types of algorithms have been developed, which allow to improve upon the soft-collinear approximations made in the parton shower, such that hard radiation is simulated according to exact matrix elements. In the ME+PS approach [1] higher-order tree-level matrix elements for different final-state jet multiplicity are merged with each other and with subsequent parton shower emissions to generate an inclusive sample. Such a prescription is invaluable for analyses which are sensitive to final states with a large jet multiplicity. The only remaining deficiency of such tree-level calculations is the large uncertainty stemming from scale variations. The POWHEG method [2] solves this problem for the lowest multiplicity subprocess by combining full NLO matrix elements with the parton shower. While this leads to NLO accuracy in the inclusive cross section and the exact radiation pattern for the first emission, it fails to describe higher-order emissions with improved accuracy. Thus it is not sufficient if final states with high jet multiplicities are considered

  1. Optical and structural properties of chalcone NLO single crystals

    NASA Astrophysics Data System (ADS)

    Rajesh Kumar, P. C.; Ravindrachary, V.; Janardhana, K.; Manjunath, H. R.; Karegouda, Prakash; Crasta, Vincent; Sridhar, M. A.

    2011-11-01

    Organic compound (E)-1-(4-methoxyphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one [MPTCPP] with molecular formula C 16H 11Cl 3O 2 was synthesized using Claisen-Schmidt condensation reaction method. 1H NMR spectra was recorded to identify the various functional groups present in the compound and confirm the chemical structure. The single crystals were grown using slow evaporation solution growth technique. The UV-Visible spectrum study reveals that the crystal is transparent in the entire visible region and the absorption is observed at 364 nm. The Kurtz powder second harmonic generation (SHG) test shows that the MPTCPP is NLO active and its SHG efficiency is three times that of urea. Single crystal XRD study shows that the compound crystallizes in the monoclinic system with a space group Cc. The corresponding lattice parameters of the crystal are a = 28.215(5) Å, b = 3.9740(4) Å, c = 16.178(3) Å and V = 1503.0(4) Å 3. The micro hardness test was carried out and the work hardening coefficient value ( n) of the crystal was found to be 1.48. This indicates that the crystal is hard and is suitable for device application. The thermal study reveals that the thermal stability of the crystal is good.

  2. Carborane tuning on iridium complexes: redox-switchable second-order NLO responses.

    PubMed

    Wang, Jiao; Wang, Wen-Yong; Fang, Xin-Yan; Qiu, Yong-Qing

    2015-04-01

    Much effort has been devoted to investigating the molecular geometries, electronic structures, redox properties and nonlinear optical (NLO) properties of Ir complexes involving o-, m- or p-carborane groups by density functional theory (DFT) methods. Switchable second-order NLO properties were induced by redox processes involving these complexes, and it was found that mainly the coordination bonds of Ir complexes changed during the oxidation process. Our calculations revealed that oxidation reactions have a significant influence on the second-order NLO response owing to the change in charge transfer pattern. The β tot values of oxidized species are at least ∼9 times larger for set I and ∼5 times larger for set II than those of the corresponding parent complexes. Introduction of carborane groups into ppy (phenylpyridine) ligands can enhance the second-order NLO response by 1.2- 1.6 times by a metal-to-ligand charge transfer (MLCT) transition between the Ir atom and carborane. The β tot of complex 2 [(ppy)2Ir(phen)](+) (phen = phenanthroline) is 3.3 times larger than that of complex 1 (ppy)2Ir(acce) (acce = acetylacetonate), which is caused by ligand-to-ligand charge transfer (LLCT) between ppy ligands and the ancillary ligand. Therefore, it can be concluded that the second-order NLO response can be effectively enhanced by oxidation reactions. PMID:25791353

  3. Evolution

    NASA Astrophysics Data System (ADS)

    Peter, Ulmschneider

    When we are looking for intelligent life outside the Earth, there is a fundamental question: Assuming that life has formed on an extraterrestrial planet, will it also develop toward intelligence? As this is hotly debated, we will now describe the development of life on Earth in more detail in order to show that there are good reasons why evolution should culminate in intelligent beings.

  4. A SUSY GUT of flavour with S 4 × SU(5) to NLO

    NASA Astrophysics Data System (ADS)

    Hagedorn, Claudia; King, Stephen F.; Luhn, Christoph

    2010-06-01

    We construct a Supersymmetric (SUSY) Grand Unified Theory (GUT) of Flavour based on S 4 × SU(5), together with an additional (global or local) Abelian symmetry, and study it to next-to-leading order (NLO) accuracy. The model includes a successful description of quark and lepton masses and mixing angles at leading order (LO) incorporating the Gatto-Sartori-Tonin (GST) relation and the Georgi-Jarlskog (GJ) relations. We study the vacuum alignment arising from F-terms to NLO and such corrections are shown to have a negligible effect on the results for fermion masses and mixings achieved at LO. Tri-bimaximal (TB) mixing in the neutrino sector is predicted very accurately up to NLO corrections of order 0.1%. Including charged lepton mixing corrections implies small deviations from TB mixing described by a precise sum rule, accurately maximal atmospheric mixing and a reactor mixing angle close to three degrees.

  5. Enhancement of nonlinear optical (NLO) properties of indigo through modification of auxiliary donor, donor and acceptor

    NASA Astrophysics Data System (ADS)

    Mahmood, Asif; Abdullah, Muhammad Imran; Khan, Salah Ud-Din

    2015-03-01

    In this study, indigo based dyes with high non-linear optical response have been investigated. Density functional theory (DFT) was used to study non-linear optical properties of indigo and newly designed dyes (IM-Dye-0, IM-Dye-1, IM-Dye-2 and IM-Dye-3). The time dependant density functional theory (TDDFT) was used to calculate the excitation energies. The HOMO-LUMO energy gaps of newly designed dyes were smaller as compare with indigo dye. Absorption maxima of newly designed dyes strongly red shifted as compare with indigo dye. High non-linear optical (NLO) response of newly designed dyes revealed that these materials would be excellent for NLO applications. This theoretical approach of designing will pave the way for experimentalists to synthesize high response NLO compound.

  6. Hadronic Higgs production through NLO PS in the SM, the 2HDM and the MSSM

    NASA Astrophysics Data System (ADS)

    Mantler, Hendrik; Wiesemann, Marius

    2015-06-01

    The next-to-leading order (NLO) cross section of the gluon fusion process is matched to parton showers in the MC@NLO approach. We work in the framework of MadGraph5_aMC@NLO and document the inclusion of the full quark-mass dependence in the Standard Model (SM) as well as the state-of-the-art squark and gluino effects within the Minimal Supersymmetric SM embodied in the program SusHi. The combination of the two programs is realized by a script which is publicly available and whose usage is detailed. We discuss the input cards and the relevant parameter switches. One of our focuses is on the shower scale which is specifically important for gluon-induced Higgs production, particularly in models with enhanced Higgs-bottom Yukawa coupling.

  7. Fragmentation functions of neutral mesons π0 and k0 with Laplace transform approach

    NASA Astrophysics Data System (ADS)

    Taghavi-Shahri, F.; Tehrani, S. Atashbar; Zarei, M.

    2016-06-01

    With an analytical solutions of DGLAP evolution equations based on the Laplace transform method, we find the fragmentation functions (FFs) of neutral mesons, π0 and k0 at NLO approximation. We also calculated the total fragmentation functions of these mesons and compared them with experimental data and those from global fits. The results show a good agreement between our solutions and other models and they are compatible with experimental data.

  8. Diphoton signals in theories with large extra dimensions to NLO QCD at hadron colliders

    NASA Astrophysics Data System (ADS)

    Kumar, M. C.; Mathews, Prakash; Ravindran, V.; Tripathi, Anurag

    2009-02-01

    We present a full next-to-leading order (NLO) QCD corrections to diphoton production at the hadron colliders in both standard model and ADD model. The invariant mass and rapidity distributions of the diphotons are obtained using a semi-analytical two cut-off phase space slicing method which allows for a successful numerical implementation of various kinematical cuts used in the experiments. The fragmentation photons are systematically removed using smooth-cone-isolation cuts on the photons. The NLO QCD corrections not only stabilise the perturbative predictions but also enhance the production cross section significantly.

  9. Synthesis of several novel multifunctionalized chromophores for second-order NLO

    NASA Astrophysics Data System (ADS)

    Luo, Jingdong; Zhan, Caimao; Qin, Jingui

    1998-08-01

    4-[4-disubstituted-amino-phenylazo]-(alpha) - cyanocinnamates with two or more functional groups (such as hydroxyl, allyl) at both ends of the molecule to be used as novel chromophores for second-order NLO polymeric materials are synthesized by diazonium coupling and Knoevenagel condensation. In this two-step method, the tediousness of functionalization at the electron-acceptor end is avoided by selecting (alpha) -cyanoacrylate as electron-acceptor. The products are easy to purify, and the whole procedure is simple and time-saving, which facilitates the choice of polymer system for effective hardened NLO lattice in a broader range.

  10. Triple vector boson production through Higgs-Strahlung with NLO multijet merging

    SciTech Connect

    Hoeche, Stefan; Kraus, Frank; Pozzorini, Stephano; Schoenherr, Marek; Thompson, Jennifer M.; Zapp, Korinna C.

    2014-07-25

    Triple gauge boson hadroproduction, in particular the production of three W-bosons at the LHC, is considered at next-to leading order accuracy in QCD. The NLO matrix elements are combined with parton showers. Multijet merging is invoked such that NLO matrix elements with one additional jet are also included. The studies here incorporate both the signal and all relevant backgrounds for V H production with the subsequent decay of the Higgs boson into W– or τ–- pairs. They have been performed using SHERPA+OPENLOOPS in combination with COLLIER.

  11. The NLO QCD corrections to associate production of squarks and charginos at LHC

    SciTech Connect

    Xiao Zhenjun; Jin Ligang; Yu Huan; Cheng Hongmei

    2010-02-10

    In this talk, we present our calculations for the next-to-leading order(NLO) QCD corrections to the cross sections (CS) of the associate production processes pp->gq->q-tilde{sub i}chi-tilde{sub j}{sup +}-+X with q = (u,d) in the constrained minimal supersymmetric standard model in the CERN LHC experiments. The NLO QCD corrections can in general provide a 30-40% enhancement to the corresponding cross sections, and significantly reduce the dependence of the total cross section on the renormalization and factorization scales.

  12. NLO predictions for a lepton, missing transverse momentum and dijets at the Tevatron

    SciTech Connect

    Campbell, John M.; Martin, Adam; Williams, Ciaran; /Fermilab

    2011-05-01

    In this paper we investigate the various processes that can contribute to a final state consisting of a lepton, missing transverse momentum, and two jets at next-to-leading order (NLO) at the Tevatron. In particular we consider the production of W/Z+2 jets, diboson pairs, single top, and the t{bar t} process with both fully leptonic and semileptonic decays. We present distributions for the invariant mass of the dijet system and normalizations of the various processes, accurate to NLO.

  13. Wγ production in hadronic collisions using the POWHEG+MiNLO method

    NASA Astrophysics Data System (ADS)

    Barzè, Luca; Chiesa, Mauro; Montagna, Guido; Nason, Paolo; Nicrosini, Oreste; Piccinini, Fulvio; Prosperi, Valeria

    2014-12-01

    We detail a calculation of W γ production in hadronic collision, at Next-to- Leading Order (NLO) QCD interfaced to a shower generator according to the POWHEG prescription supplemented with the MiNLO procedure. The fixed order result is matched to an interleaved QCD+QED parton shower, in such a way that the contribution arising from hadron fragmentation into photons is fully modeled. In general, our calculation illustrates a new approach to the fully exclusive simulation of prompt photon production processes accurate at the NLO level in QCD. We compare our predictions to those of the NLO program MCFM, which treats the fragmentation contribution in terms of a photon fragmentation functions. We also perform comparisons to available LHC data at 7 TeV, for which we observe good agreement, and provide phenomenological results for physics studies of the W γ production process at the Run II of the LHC. The new tool, which includes W leptonic decays and the contribution of anomalous gauge couplings, allows a fully exclusive, hadron-level description of the W γ process, and is publicly available at the repository of the POWHEG BOX. Our approach can be easily adapted to deal with other relevant isolated photon production processes in hadronic collisions.

  14. X-Ray Diffraction Analysis of NLO Crystals: Traditional Applications and More New Opportunities

    NASA Technical Reports Server (NTRS)

    Antipin, Mikhail Yu.; Clark, Ronald D.; Nesterov, Vladimir N.

    1998-01-01

    Single crystal X-ray diffraction analysis is one of the more important methods for the molecular and crystal structure determination of matter and therefore it has a great importance in material science including design and engineering of different compounds with non-linear optical (NLO) properties. It was shown in our previous publications that this method provides unique information about molecular structure of NLO compounds, their crystal symmetry and crystal packing arrays, molecular conformation and geometries and many other structural and electronic characteristics that are important for understanding the nature of NLO properties of solids. A very new application of the X-ray diffraction method is related to analysis of the electron density distribution p(r) in crystals and some of its characteristics (atomic and group charges, dipole and higher multipole moments, etc.), that may be obtained directly form the diffraction measurements. In the present work, we will discuss our preliminary low temperature high-resolution X-ray data for the m-nitroaniline (mNA) single crystal (VI). This is one of the "classical" organic NLO materials and electron density distribution analysis in this simple compound has a great scientific interest.

  15. W+n-Jet Predictions With MC@NLO in Sherpa

    SciTech Connect

    Hoeche, Stefan; Krauss, Frank; Schonherr, Marek; Siegert, Frank; /Freiburg U.

    2012-03-20

    Results for the production of W-bosons in conjunction with up to three jets including parton shower corrections are presented and compared to recent LHC data. These results consistently incorporate the full next-to leading order QCD corrections through the MC{at}NLO method, as implemented in the SHERPA event generator, with the virtual corrections obtained from the BLACKHAT library.

  16. Highly Non-Linear Optical (NLO) organic crystals and films. Electrooptical organic materials

    NASA Technical Reports Server (NTRS)

    Mcmanus, Samuel P.; Rosenberger, Franz; Matthews, John

    1987-01-01

    Devices employing nonlinear optics (NLO) hold great promise for important applications in integrated optics, optical information processing and telecommunications. Properly designed organics possess outstanding optical and electrooptical properties which will substantially advance many technologies including electrooptical switching, optical amplification for communications, and parallel processing for hybrid optical computers. A brief comparison of organic and inorganic materials is given.

  17. Small-x Evolution in the Next-to-Leading Order

    SciTech Connect

    Ian Balitsky

    2009-10-01

    The high-energy behavior of amplitudes in gauge theories can be reformulated in terms of the evolution of Wilson-line operators. In the leading order this evolution is governed by the non-linear BK equation. The NLO corrections define the scale of the running-coupling constant in the BK equation and in QCD, its kernel has both conformal and non-conformal parts. To separate the conformally invariant effects from the running-coupling effects, we calculate the NLO evolution of the color dipoles in the conformal N=4 SYM theory, then we define the 'composite dipole operator' with the rapidity cutoff preserving conformal invariance, and the resulting Möbius invariant kernel for this operator agrees with the forward NLO BFKL calculation.

  18. NLO QCD+EW predictions for V + jets including off-shell vector-boson decays and multijet merging

    NASA Astrophysics Data System (ADS)

    Kallweit, S.; Lindert, J. M.; Maierhöfer, P.; Pozzorini, S.; Schönherr, M.

    2016-04-01

    We present next-to-leading order (NLO) predictions including QCD and electroweak (EW) corrections for the production and decay of off-shell electroweak vector bosons in association with up to two jets at the 13 TeV LHC. All possible dilepton final states with zero, one or two charged leptons that can arise from off-shell W and Z bosons or photons are considered. All predictions are obtained using the automated implementation of NLO QCD+EW corrections in the O penLoops matrix-element generator combined with the Munich and Sherpa Monte Carlo frameworks. Electroweak corrections play an especially important role in the context of BSM searches, due to the presence of large EW Sudakov logarithms at the TeV scale. In this kinematic regime, important observables such as the jet transverse momentum or the total transverse energy are strongly sensitive to multijet emissions. As a result, fixed-order NLO QCD+EW predictions are plagued by huge QCD corrections and poor theoretical precision. To remedy this problem we present an approximate method that allows for a simple and reliable implementation of NLO EW corrections in the MePs@Nlo multijet merging framework. Using this general approach we present an inclusive simulation of vector-boson production in association with jets that guarantees NLO QCD+EW accuracy in all phase-space regions involving up to two resolved jets.

  19. Heavy to light Higgs boson decays at NLO in the singlet extension of the Standard Model

    NASA Astrophysics Data System (ADS)

    Bojarski, F.; Chalons, G.; López-Val, D.; Robens, T.

    2016-02-01

    We study the decay of a heavy Higgs boson into a light Higgs pair at one loop in the singlet extension of the Standard Model. To this purpose, we construct several renormalization schemes for the extended Higgs sector of the model. We apply these schemes to calculate the heavy-to-light Higgs decay width Γ H → hh at next-to-leading order electroweak accuracy, and demonstrate that certain prescriptions lead to gauge-dependent results. We comprehensively examine how the NLO predictions depend on the relevant singlet model parameters, with emphasis on the trademark behavior of the quantum effects, and how these change under different renormalization schemes and a variable renormalization scale. Once all present constraints on the model are included, we find mild NLO corrections, typically of few percent, and with small theoretical uncertainties.

  20. NLO QCD corrections to Zbb production with massive bottom quarks at the Fermilab Tevatron

    SciTech Connect

    Febres Cordero, F.; Reina, L.; Wackeroth, D.

    2008-10-01

    We calculate the next-to-leading order (NLO) QCD corrections to Zbb production in hadronic collisions including full bottom-quark mass effects. We present results for the total cross section and the invariant mass distribution of the bottom-quark jet pair at the Fermilab Tevatron pp collider. We perform a detailed comparison with a calculation that considers massless bottom quarks, as implemented in the Monte Carlo program MCFM. We find that neglecting bottom-quark mass effects overestimates the total NLO QCD cross section for Zbb production at the Tevatron by about 7%, independent of the choice of the renormalization and factorization scales. Moreover, bottom-quark mass effects can impact the shape of the bottom-quark pair invariant mass distribution, in particular, in the low invariant mass region.

  1. Electroweakino pair production at the LHC: NLO SUSY-QCD corrections and parton-shower effects

    NASA Astrophysics Data System (ADS)

    Baglio, Julien; Jäger, Barbara; Kesenheimer, Matthias

    2016-07-01

    We present a set of NLO SUSY-QCD calculations for the pair production of neutralinos and charginos at the LHC, and their matching to parton-shower programs in the framework of the POWHEG-BOX program package. The code we have developed provides a SUSY Les Houches Accord interface for setting supersymmetric input parameters. Decays of the neutralinos and charginos and parton-shower effects can be simulated with PYTHIA. To illustrate the capabilities of our program, we present phenomenological results for a representative SUSY parameter point. We find that NLO-QCD corrections increase the production rates for neutralinos and charginos significantly. The impact of parton-shower effects on distributions of the weakinos is small, but non-negligible for jet distributions.

  2. Diphoton production in the ADD model to NLO + parton shower accuracy at the LHC

    NASA Astrophysics Data System (ADS)

    Frederix, R.; Mandal, Manoj K.; Mathews, Prakash; Ravindran, V.; Seth, Satyajit; Torrielli, P.; Zaro, M.

    2012-12-01

    In this paper, we present the next-to-leading order predictions for diphoton production in the ADD model, matched to the HERWIG parton shower using the MC@NLO formalism. A selection of the results is presented for d = 2-6 extra dimensions, using generic cuts as well as analysis cuts mimicking the search strategies as pursued by the ATLAS and CMS experiments.

  3. Top-pair production and decay at NLO matched with parton showers

    DOE PAGESBeta

    Campbell, John M.; Ellis, R. Keith; Nason, Paolo; Re, Emanuele

    2015-04-21

    We present a next-to-leading order (NLO) calculation of tt¯ production in hadronic collisions interfaced to shower generators according to the POWHEG method. We start from an NLO result from previous work, obtained in the zero width limit, where radiative corrections to both production and decays are included. The POWHEG interface required an extension of the POWHEG BOX framework, in order to deal with radiation from the decay of resonances. This extension is fully general (i.e. it can be applied in principle to any process considered in the zero width limit), and is here applied for the first time. In ordermore » to perform a realistic simulation, we introduce finite width effects using different approximations, that we validated by comparing with published exact NLO results. We have interfaced our POWHEG code to the PYTHIA8 shower Monte Carlo generator. At this stage, we dealt with novel issues related to the treatment of resonances, especially with regard to the initial scale for the shower that needs to be set appropriately. This procedure affects, for example, the fragmentation function of the b quark, that we have studied with particular attention. We believe that the tool presented here improves over previous generators for all aspects that have to do with top decays, and especially for the study of issues related to top mass measurements that involve B hadrons or b jets. As a result, the work presented here also constitutes a first step towards a fully consistent matching of NLO calculations involving intermediate resonances decaying into coloured particles, with parton showers.« less

  4. Top-pair production and decay at NLO matched with parton showers

    SciTech Connect

    Campbell, John M.; Ellis, R. Keith; Nason, Paolo; Re, Emanuele

    2015-04-21

    We present a next-to-leading order (NLO) calculation of tt¯ production in hadronic collisions interfaced to shower generators according to the POWHEG method. We start from an NLO result from previous work, obtained in the zero width limit, where radiative corrections to both production and decays are included. The POWHEG interface required an extension of the POWHEG BOX framework, in order to deal with radiation from the decay of resonances. This extension is fully general (i.e. it can be applied in principle to any process considered in the zero width limit), and is here applied for the first time. In order to perform a realistic simulation, we introduce finite width effects using different approximations, that we validated by comparing with published exact NLO results. We have interfaced our POWHEG code to the PYTHIA8 shower Monte Carlo generator. At this stage, we dealt with novel issues related to the treatment of resonances, especially with regard to the initial scale for the shower that needs to be set appropriately. This procedure affects, for example, the fragmentation function of the b quark, that we have studied with particular attention. We believe that the tool presented here improves over previous generators for all aspects that have to do with top decays, and especially for the study of issues related to top mass measurements that involve B hadrons or b jets. As a result, the work presented here also constitutes a first step towards a fully consistent matching of NLO calculations involving intermediate resonances decaying into coloured particles, with parton showers.

  5. Jet-medium interactions at NLO in a weakly-coupled quark-gluon plasma

    NASA Astrophysics Data System (ADS)

    Ghiglieri, Jacopo; Moore, Guy D.; Teaney, Derek

    2016-03-01

    We present an extension to next-to-leading order in the strong coupling constant g of the AMY effective kinetic approach to the energy loss of high momentum particles in the quark-gluon plasma. At leading order, the transport of jet-like particles is determined by elastic scattering with the thermal constituents, and by inelastic collinear splittings induced by the medium. We reorganize this description into collinear splittings, high-momentum-transfer scatterings, drag and diffusion, and particle conversions (momentum-preserving identity-changing processes). We show that this reorganized description remains valid to NLO in g, and compute the appropriate modifications of the drag, diffusion, particle conversion, and inelastic splitting coefficients. In addition, a new kinematic regime opens at NLO for wider-angle collinear bremsstrahlung. These semi-collinear emissions smoothly interpolate between the leading order high-momentum-transfer scatterings and collinear splittings. To organize the calculation, we introduce a set of Wilson line operators on the light-cone which determine the diffusion and identity changing coefficients, and we show how to evaluate these operators at NLO.

  6. Physicochemical and solvatochromic analysis of an imidazole derivative as NLO material

    NASA Astrophysics Data System (ADS)

    Jayabharathi, Jayaraman; Thanikachalam, Venugopal; Perumal, Marimuthu Venkatesh

    2012-01-01

    Bioactive imidazole derivative, 2-(2,4-difluorophenyl)-1-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline, has been synthesized and characterized by IR, UV-vis, NMR and elemental (CHN) analysis. The electric dipole moment ( μ) and the hyperpolarizability ( β) have been studied both experimentally and theoretically, which reveals that the synthesized imidazole derivative possesses non-linear optical (NLO) behavior. This chromophore possess more appropriate ratio of off-diagonal versus diagonal β tensorial component ( r = βxyy/ βxxx = -0.19) which reflects the in plane nonlinearity anisotropy. Since they have largest μβ 0 value, the reported imidazole can be used as potential NLO material. Within this context, reasonable conclusions concerning the steric hindrance in the chromospheres, push-pull character, hyperpolarizability of the imidazole and their application as NLO materials will be drawn. The solvent effect on the absorption and fluorescence bands was analyzed by a multi-component linear regression in which several solvent parameters were analyzed simultaneously.

  7. Probing top quark neutral couplings in the Standard Model Effective Field Theory at NLO in QCD

    NASA Astrophysics Data System (ADS)

    Bylund, Olga Bessidskaia; Maltoni, Fabio; Tsinikos, Ioannis; Vryonidou, Eleni; Zhang, Cen

    2016-05-01

    Top quark pair production in association with a Z-boson or a photon at the LHC directly probes neutral top-quark couplings. We present predictions for these two processes in the Standard Model (SM) Effective Field Theory (EFT) at next-to-leading order (NLO) in QCD. We include the full set of CP-even dimension-six operators that enter the top-quark interactions with the SM gauge bosons. For comparison, we also present predictions in the SMEFT for top loop-induced HZ production at the LHC and for toverline{t} production at the ILC at NLO in QCD. Results for total cross sections and differential distributions are obtained and uncertainties coming from missing higher orders in the strong coupling and in the EFT expansions are discussed. NLO results matched to the parton shower are available, allowing for event generation to be directly employed in an experimental analyses. Our framework provides a solid basis for the interpretation of current and future measurements in the SMEFT, with improved accuracy and precision.

  8. Jet quenching from QCD evolution

    NASA Astrophysics Data System (ADS)

    Chien, Yang-Ting; Emerman, Alexander; Kang, Zhong-Bo; Ovanesyan, Grigory; Vitev, Ivan

    2016-04-01

    Recent advances in soft-collinear effective theory with Glauber gluons have led to the development of a new method that gives a unified description of inclusive hadron production in reactions with nucleons and heavy nuclei. We show how this approach, based on the generalization of the DGLAP evolution equations to include final-state medium-induced parton shower corrections for large Q2 processes, can be combined with initial-state effects for applications to jet quenching phenomenology. We demonstrate that the traditional parton energy loss calculations can be regarded as a special soft-gluon emission limit of the general QCD evolution framework. We present phenomenological comparison of the SCETG -based results on the suppression of inclusive charged hadron and neutral pion production in √{sNN }=2.76 TeV lead-lead collisions at the Large Hadron Collider to experimental data. We also show theoretical predictions for the upcoming √{sNN }≃5.1 TeV Pb +Pb run at the LHC.

  9. The role of ion pairs in the second-order NLO response of 4-X-1-methylpiridinium salts.

    PubMed

    Tessore, Francesca; Cariati, Elena; Cariati, Franco; Roberto, Dominique; Ugo, Renato; Mussini, Patrizia; Zuccaccia, Cristiano; Macchioni, Alceo

    2010-02-01

    A series of 4-X-1-methylpyridinium cationic nonlinear optical (NLO) chromophores (X = (E)-CH=CHC(6)H(5); (E)-CH=CHC(6)H(4)-4'-C(CH(3))(3); (E)-CH=CHC(6)H(4)-4'-N(CH(3))(2); (E)-CH=CHC(6)H(4)-4'-N(C(4)H(9))(2); (E,E)-(CH=CH)(2)C(6)H(4)-4'-N(CH(3))(2)) with various organic (CF(3)SO(3)(-), p-CH(3)C(6)H(4)SO(3)(-)), inorganic (I(-), ClO(4)(-), SCN(-), [Hg(2)I(6)](2-)) and organometallic (cis-[Ir(CO)(2)I(2)](-)) counter anions are studied with the aim of investigating the role of ion pairing and of ionic dissociation or aggregation of ion pairs in controlling their second-order NLO response in anhydrous chloroform solution. The combined use of electronic absorption spectra, conductimetric measurements and pulsed field gradient spin echo (PGSE) NMR experiments show that the second-order NLO response, investigated by the electric-field-induced second harmonic generation (EFISH) technique, of the salts of the cationic NLO chromophores strongly depends upon the nature of the counter anion and concentration. The ion pairs are the major species at concentration around 10(-3) M, and their dipole moments were determined. Generally, below 5x10(-4) M, ion pairs start to dissociate into ions with parallel increase of the second-order NLO response, due to the increased concentration of purely cationic NLO chromophores with improved NLO response. At concentration higher than 10(-3) M, some multipolar aggregates, probably of H type, are formed, with parallel slight decrease of the second-order NLO response. Ion pairing is dependent upon the nature of the counter anion and on the electronic structure of the cationic NLO chromophore. It is very strong for the thiocyanate anion in particular and, albeit to a lesser extent, for the sulfonated anions. The latter show increased tendency to self-aggregate. PMID:20029883

  10. In Vivo Non Linear Optical (NLO) Imaging in Live Rabbit Eyes Using the Heidelberg Two-Photon Laser Ophthalmoscope

    PubMed Central

    Hao, Ming; Flynn, Kevin; Nien-Shy, Chyong; Jester, Bryan E.; Winkler, Moritz; Brown, Donald J.; La Schiazza, Olivier; Bille, Josef; Jester, James V.

    2010-01-01

    Imaging of non-linear optical (NLO) signals generated from the eye using ultrafast pulsed lasers has been limited to the study of ex vivo tissues because of the use of conventional microscopes with slow scan speeds. The purpose of this study was to evaluate the ability of a novel, high scan rate ophthalmoscope to generate NLO signals using an attached femtosecond laser. NLO signals were generated and imaged in live, anesthetized albino rabbits using a newly designed Heidelberg Two-Photon Laser Ophthalmoscope with attached 25 mW femtosecond laser having a central wavelength of 780 nm, pulsewidth of 75 fs, and a repetition rate of 50 MHz. To assess two-photon excited fluorescent (TPEF) signal generation, cultured rabbit corneal fibroblasts (RCF) were first labeled by Blue-green fluorescent FluoSpheres (1 μm diameter) and then cells were micro-injected into the central cornea. Clumps of RCF cells could be detected by both reflectance and TPEF imaging at 6 hours after injection. By 6 days, RCF containing fluorescent microspheres confirmed by TPEF showed a more spread morphology and had migrated from the original injection site. Overall, this study demonstrates the potential of using NLO microscopy to sequentially detect TPEF signals from live, intact corneas. We conclude that further refinement of the Two-photon laser Ophthalmoscope should lead to the development of an important, new clinical instrument capable of detecting NLO signals from patient corneas. PMID:20558159

  11. Q 2 evolution of parton distributions at small values of x: Effective scale for combined H1 and ZEUS data on the structure function F 2

    NASA Astrophysics Data System (ADS)

    Kotikov, A. V.; Shaikhatdenov, B. G.

    2015-06-01

    An expression for the structure function F 2 in the form of Bessel functions at small values of the Bjorken variable x is used. This expression was derived for a flat initial condition in the Dokshitzer-Gribov-Lipatov-Altarelli-Parisi (DGLAP) evolution equations. The argument of the strong coupling constant was chosen in such a way as to annihilate the singular part of the anomalous dimensions in the next-to-leading-order of perturbation theory. This choice, together with the frozen and analytic versions of the strong coupling constant, is used to analyze combined data of the H1 and ZEUS Collaborations obtained recently for the structure function F 2.

  12. Physico-chemical studies of fused phenanthrimidazole derivative as sensitive NLO material

    NASA Astrophysics Data System (ADS)

    Jayabharathi, Jayaraman; Thanikachalam, Venugopal; Sathishkumar, Ramalingam; Jayamoorthy, Karunamoorthy

    2013-01-01

    Heterocyclic phenanthrimidazole derivative, 2-(4-fluorophenyl)-1-p-tolyl-1H-imidazo[4,5-f] [1,10] phenanthroline (FPTIP) has been synthesized and characterised by NMR, mass and CHN analysis. The FPTIP was evaluated concerning their solvatochromic properties and molecular optical nonlinearities. Their electric dipole moment (μ), polarizability (α) and hyperpolarizability (β) have been calculated theoretically and the results indicate that the extension of the π-framework of the ligands has an effect on the NLO properties. The energies of the HOMO and LUMO levels and the molecular electrostatic potential (MEP) energy surface studies have exploited the existence of intramolecular charge transfer (ICT) within the molecule.

  13. Growth and Vibrational Spectroscopic Investigations of NLO Crystal Barium Thiourea Chloride

    NASA Astrophysics Data System (ADS)

    Kumari, M. Meena; Ravikumar, C.; Amalanathan, M.; Jayakumar, V. S.; Joe, I. Hubert

    2008-11-01

    The crystal of NLO interest, Barium thiourea chloride (BTC) has been crystallized and is subjected to FT-IR and NIR FT-Raman spectral studies along with the quantum chemical computations. The equilibrium geometry, first hyperpolarizability, various bonding features and vibrational wavenumbers have been calculated by B3LYP density functional theory (DFT) calculations at the LANL2DZ level. The predicted vibrational spectra are in fair agreement with the experiment. The broadening of NH2 stretching wavenumber indicates the intermolecular N-H…CI hydrogen bonding present in the molecule.

  14. Multi-jet Cross Sections at NLO with BlackHat and Sherpa

    SciTech Connect

    Berger, C.F.; Bern, Z.; Dixon, L.J.; Cordero, F.Febres; Forde, D.; Gleisberg, T.; Ita, H.; Kosower, D.A.; Maitre, D.

    2009-05-20

    In this talk, we report on a recent next-to-leading order QCD calculation of the production of a W boson in association with three jets at hadron colliders. The computation is performed by combining two programs, BlackHat for the computation of the virtual one-loop matrix elements and Sherpa for the real emission part. The addition of NLO corrections greatly reduces the factorization and renormalization scale dependence of the theory prediction for this process. This result demonstrates the applicability of unitarity-based methods for hadron collider physics.

  15. Scaffold characterization using NLO multimodal microscopy in metrology for regenerative medicine

    NASA Astrophysics Data System (ADS)

    Mortati, Leonardo; Divieto, Carla; Boffitto, Monica; Sartori, Susanna; Ciardelli, Gianluca; Sassi, Maria Paola

    2013-09-01

    Metrology in regenerative medicine aims to develop traceable measurement technologies for characterizing cellular and macromolecule behaviour in regenerative medicine products and processes. One key component in regenerative medicine is using three-dimensional porous scaffolds to guide cells during the regeneration process. The regeneration of specific tissues guided by tissue analogous substrates is dependent on diverse scaffold architectural properties that can be derived quantitatively from scaffolds images. This paper discuss the results obtained with the multimodal NLO microscope recently realized in our laboratory in characterizing 3D tissue engineered (TE) scaffolds colonized from human Mesenchimal stem cells (hMSC), focusing on the study of the three-dimensional metrological parameters.

  16. Diffractive heavy quark production in AA collisions at the LHC at NLO

    SciTech Connect

    Machado, M. M.; Ducati, M. B. Gay; Machado, M. V. T.

    2011-07-15

    The single and double diffractive cross sections for heavy quarks production are evaluated at NLO accuracy for hadronic and heavy ion collisions at the LHC. Diffractive charm and bottom production is the main subject of this work, providing predictions for CaCa, PbPb and pPb collisions. The hard diffraction formalism is considered using the Ingelman-Schlein model where a recent parametrization for the Pomeron structure function (DPDF) is applied. Absorptive corrections are taken into account as well. The diffractive ratios are estimated and theoretical uncertainties are discussed. Comparison with competing production channels is also presented.

  17. Structure modulations in nonlinear optical (NLO) materials Cs(2)TB4O9 (T = Ge, Si).

    PubMed

    Zhou, Zhengyang; Xu, Xiang; Fei, Rao; Mao, Jianggao; Sun, Junliang

    2016-04-01

    Incommensurately modulated borate structures of a new type were studied in detail in the nonlinear optical (NLO) materials Cs(2)TB4O9 (T = Ge, Si) using single-crystal X-ray diffraction techniques. The structures were solved by the charge-flipping algorithm in the superspace group I2(αβ0)0. The refinement results strongly suggest that the main structure modulation feature of Cs(2)TB4O9 is the ordering of the O atoms. With these modulated structure models, the unreasonable B-O distances in the average structures were explained as the ordering of BO4 and BO3. PMID:27048721

  18. NLO QCD corrections to Drell-Yan processes in the SANC framework

    SciTech Connect

    Andonov, A.; Arbuzov, A. B. Bondarenko, S. G.; Christova, P.; Kolesnikov, V. A.; Nanava, G.; Sadykov, R. R.

    2010-10-15

    NLO QCD corrections to charged and neutral current Drell-Yan processes are computed with help of the computer system SANC. At the partonic level both quark-antiquark and quark-gluon scattering channels are taken into account. Subtraction of collinear singularities in the massive quark scheme is compared with the one in the MS-bar scheme. Numerical results at the hadronic level are received for the LHC conditions with help of Monte-Carlo integrators and event generator programs based on the standard SANC modules. Comparison with analogous results of the MCFM package is shown.

  19. Growth, spectral and thermal studies of an efficient NLO material: Diaquadicinnamatocadmium(II)

    SciTech Connect

    Roy, Sunalya M.; Sudarsanakumar, M. R.; Dhanya, V. S.

    2014-01-28

    A nonlinear metal–organic crystal, diaquadicinnamatocadmium(II) has been grown by controlled gel diffusion technique. Sodium metasilicate was used to prepare the gel. The chemical composition of the crystal has been determined by CHN analysis. Powder X-ray diffraction studies confirm the crystalline nature of the grown crystal. Functional groups present in the compound were identified by FT-IR spectral analysis. The thermal decomposition of the compound was studied using thermogravimetry (TG). The optical transparency range and the lower cut-off wavelength were identified from the UV-Visible-NIR spectrum. The NLO activity of the grown crystal was confirmed using Kurtz and Perry powder test.

  20. Two novel bi-functional hybrid materials constructed from POMs and a Schiff base with excellent third-order NLO and catalytic properties.

    PubMed

    Hu, Gonghao; Miao, Hao; Mei, Hua; Zhou, Shuai; Xu, Yan

    2016-05-10

    The first polyoxometalates modified by a porphyrin-resembling planar Schiff base have been successfully designed and synthesized under hydrothermal conditions. The third-order NLO responses indicated that they are excellent third-order NLO materials. Their catalytic performances are also investigated. PMID:27117492

  1. Vector boson production in association with KK modes of the ADD model to NLO in QCD at the LHC

    NASA Astrophysics Data System (ADS)

    Kumar, M. C.; Mathews, Prakash; Ravindran, V.; Seth, Satyajit

    2011-05-01

    Next-to-leading order (NLO) QCD corrections to the associated production of the vector boson (Z/W±) with the Kaluza-Klein (KK) modes of the graviton in large extra-dimensional model at the Large Hadron Collider (LHC) are presented. We have obtained various kinematic distributions using a Monte Carlo code which is based on the two-cutoff phase space slicing method that handles soft and collinear singularities appearing at the NLO level. We estimate the impact of the QCD corrections on various observables and find that they are significant. We also show the reduction in factorization scale uncertainty when QCD corrections are included.

  2. Novel azobenzene precursors for NLO active polyuretanes: Synthesis, quantum chemical and experimental characterization

    NASA Astrophysics Data System (ADS)

    Jecs, E.; Kreicberga, J.; Kampars, V.; Jurgis, A.; Rutkis, M.

    2009-09-01

    For the development of electro optical active polyurethanes six new derivatives of 2-{(2-hydroxyethyl)-[4-(4-nitrophenylazo)phenyl]amino}ethanol and two of 2-{(2-hydroxyethyl)-[4-(5-nitropyridin-2-ylazo)phenyl]amino}ethanol were synthesized by azocoupling reaction. Molecular geometry, hyperpolarizability β FF and ground state dipole moment μ g were acquired by RHF ab initio (6-31G∗∗) calculations using HyperChem software package. To characterize NLO performance of synthesized azo compounds second order non linear coefficients d31 and d33 were measured as function of chromophore load in guest-host films (PMMA). Eight synthesized compounds can be grouped in four similar gross formula pairs (different position of octyloxy group) with almost equal μ g β FF product and different μ g values. At low chromophore concentrations higher dipole moment compounds perform better. Lower dipole moment compounds have better NLO efficiency at high chromophore loads. Accurate ranking of all chromophores, based on two-level model corrected zero frequency d33(0) values, was not viable due to overestimation of the dispersion factor.

  3. Spectroscopic analysis, AIM, NLO and VCD investigations of acetaldehyde thiosemicarbazone using quantum mechanical simulations

    NASA Astrophysics Data System (ADS)

    Moorthy, N.; Prabakar, P. C. Jobe; Ramalingam, S.; Govindarajan, M.; Gnanamuthu, S. Joshua; Pandian, G. V.

    2016-08-01

    The prepared Acetaldehyde thiosemicarbazone (ATSC) have been investigated by both the experimental and theoretical methods; through this work, the essentiality of elucidation of molecular fragments source linear and non-linear optical properties was explored. The stability of the structure and entire calculations have been performed on HF and B3LYP methods with 6-311++G(d,p) level of basis set. The Mulliken charge profile, electronic, optical and hyper polarizability analyses have been carried out in order to evaluate nonlinear optical (NLO) performance of the present compound. The exact optical location of the ATSC was determined by executing UV-Visible calculations on TDSCF method. The existence of the molecular group for the inducement and tuning of NLO properties were thoroughly investigated by performing fundamental vibrational investigation. The optical energy transformation among frontier molecular levels has been described in UV-Visible region. The Gibbs energy coefficient of thermodynamic functions was monitored in different temperature and it was found constant irrespective of temperatures. The appearance of different chemical environment of H and C was monitored from the 1H and 13C NMR spectra. The vibrational optical polarization characteristics with respect to molecular composition in the compound have been studied by VCD spectrum. The bond critical point, Laplacian of electron density, electron kinetic energy density and total electron energy density have calculated and analysed using AIM study.

  4. Penguin-dominated B{yields}PV decays in NLO perturbative QCD

    SciTech Connect

    Li Hsiangnan; Mishima, Satoshi

    2006-11-01

    We study the penguin-dominated B{yields}PV decays, with P (V) representing a pseudoscalar (vector) meson, in the next-to-leading-order (NLO) perturbative QCD (PQCD) formalism, concentrating on the B{yields}K{phi}, {pi}K*, {rho}K, and {omega}K modes. It is found that the NLO corrections dramatically enhance the B{yields}{rho}K, {omega}K branching ratios, which were estimated to be small under the naive factorization assumption. The patterns of the direct CP asymmetries A{sub CP}(B{sup 0}{yields}{rho}{sup {+-}}K{sup {+-}}){approx_equal}A{sub CP}(B{sup {+-}}{yields}{rho}{sup 0}K{sup {+-}}) and A{sub CP}(B{sup 0}{yields}{pi}{sup {+-}}K*{sup {+-}})>A{sub CP}(B{sup {+-}}{yields}{pi}{sup 0}K*{sup {+-}}) are predicted, differing from A{sub CP}(B{sup 0}{yields}{pi}{sup {+-}}K{sup {+-}})>>A{sub CP}(B{sup {+-}}{yields}{pi}{sup 0}K{sup {+-}}). The above patterns, if confirmed by data, will support the source of strong phases from the scalar penguin annihilation in PQCD. The results for the mixing-induced CP asymmetries S{sub f} are consistent with those obtained in the literature, except that our S{sub {rho}{sup 0}}{sub K{sub S}} is as low as 0.5.

  5. Single-inclusive production of hadrons and jets in lepton-nucleon scattering at NLO

    NASA Astrophysics Data System (ADS)

    Hinderer, Patriz; Schlegel, Marc; Vogelsang, Werner

    2015-07-01

    We present next-to-leading order (NLO) perturbative-QCD calculations of the cross sections for ℓN →h X and ℓN →jet X . The main feature of these processes is that the scattered lepton is not observed, so that the hard scale that makes them perturbative is set by the transverse momentum of the hadron or jet. Kinematically, the two processes thus become direct analogs of single-inclusive production in hadronic collisions which, as has been pointed out in the literature, makes them promising tools for exploring transverse spin phenomena in QCD when the incident nucleon is transversely polarized. We find that the NLO corrections are sizable for the spin-averaged cross section. We also investigate in how far the scattering is dominated by the exchange of almost real (Weizsäcker-Williams) photons. We present numerical estimates of the cross sections for present-day fixed target experiments and for a possible future electron-ion collider.

  6. APFEL: A PDF evolution library with QED corrections

    NASA Astrophysics Data System (ADS)

    Bertone, Valerio; Carrazza, Stefano; Rojo, Juan

    2014-06-01

    Quantum electrodynamics and electroweak corrections are important ingredients for many theoretical predictions at the LHC. This paper documents APFEL, a new PDF evolution package that allows for the first time to perform DGLAP evolution up to NNLO in QCD and to LO in QED, in the variable-flavor-number scheme and with either pole or MS bar heavy quark masses. APFEL consistently accounts for the QED corrections to the evolution of quark and gluon PDFs and for the contribution from the photon PDF in the proton. The coupled QCD ⊗ QED equations are solved in x-space by means of higher order interpolation, followed by Runge-Kutta solution of the resulting discretized evolution equations. APFEL is based on an innovative and flexible methodology for the sequential solution of the QCD and QED evolution equations and their combination. In addition to PDF evolution, APFEL provides a module that computes Deep-Inelastic Scattering structure functions in the FONLL general-mass variable-flavor-number scheme up to O(αs2) . All the functionalities of APFEL can be accessed via a Graphical User Interface, supplemented with a variety of plotting tools for PDFs, parton luminosities and structure functions. Written in FORTRAN 77, APFEL can also be used via the C/C++ and Python interfaces, and is publicly available from the HepForge repository.

  7. Exploring the influence of carboxylic acids on nonlinear optical (NLO) and dielectric properties of KDP crystal for applications of NLO facilitated photonic devices

    NASA Astrophysics Data System (ADS)

    Anis, Mohd; Muley, G. G.; Hakeem, A.; Shirsat, M. D.; Hussaini, S. S.

    2015-08-01

    The aim of present investigation is to assess the impact of oxalic acid (OA) and maleic acid (MA) on nonlinearity (second and third order) and dielectric behavior of potassium dihydrogen phosphate (KDP) crystal by means of SHG efficiency test, Z-scan analysis and dielectric studies respectively. The enhancement in SHG efficiency of OA and MA doped KDP crystal has been confirmed by means of Kurtz-Perry powder test technique. The close and open aperture Z-scan technique has been employed to study the nature and origin of improved third order NLO behavior of doped KDP crystals at 632.8 nm. The magnitude of third order nonlinear susceptibility (χ3), nonlinear refraction (n2), nonlinear absorption coefficient (β) and figure of merit (FOM) of doped KDP crystals has been calculated using the Z-scan transmittance data to explore the suitability of crystals for distinct laser assisted applications. The dielectric constant and dielectric loss of pure, OA and MA doped KDP crystals were measured at different temperatures by means of dielectric studies.

  8. aMC fast: automation of fast NLO computations for PDF fits

    NASA Astrophysics Data System (ADS)

    Bertone, Valerio; Frederix, Rikkert; Frixione, Stefano; Rojo, Juan; Sutton, Mark

    2014-08-01

    We present the interface between M adG raph5_ aMC@NLO, a self-contained program that calculates cross sections up to next-to-leading order accuracy in an automated manner, and APPL grid, a code that parametrises such cross sections in the form of look-up tables which can be used for the fast computations needed in the context of PDF fits. The main characteristic of this interface, which we dub aMC fast, is its being fully automated as well, which removes the need to extract manually the process-specific information for additional physics processes, as is the case with other matrix-element calculators, and renders it straightforward to include any new process in the PDF fits. We demonstrate this by studying several cases which are easily measured at the LHC, have a good constraining power on PDFs, and some of which were previously unavailable in the form of a fast interface.

  9. Off-shell single-top production at NLO matched to parton showers

    DOE PAGESBeta

    Frederix, R.; Frixione, S.; Papanastasiou, A. S.; Prestel, S.; Torrielli, P.

    2016-06-06

    We study the hadroproduction of a W b pair in association with a light jet, focusing on the dominant t -channel contribution and including exactly at the matrix-element level all non-resonant and off-shell effects induced by the finite top-quark width. Our simulations are accurate to the next-to-leading order in QCD, and are matched to the Herwig6 and Pythia8 parton showers through the MC@NLO method. We present phenomenological results relevant to the 8 TeV LHC, and carry out a thorough comparison to the case of on-shell t -channel single-top production. Furthermore, we formulate our approach so that it can be appliedmore » to the general case of matrix elements that feature coloured intermediate resonances and are matched to parton showers.« less

  10. Fluorescence, spectroscopic and NLO properties of green tea extract in deoxyribonucleic acid

    NASA Astrophysics Data System (ADS)

    Manea, Ana-Maria; Rau, Ileana; Kajzar, Francois; Meghea, Aurelia

    2013-11-01

    Natural, purely biological deoxyribonucleic acid (DNA)-green tea extract (GTE) complexes at different concentrations were prepared and characterized for their spectroscopic, fluorescent, linear and nonlinear optical properties. The complexes can be processed into good optical quality thin films by solution casting. They fluoresce when excited in UV absorption band, with a significantly larger quantum yield for the DNA-GTE complex than for a pure GTE solution. The thin film refractive indices were determined by Fabry-Perot (FP) interference patterns. The third-order nonlinear optical (NLO) properties of thin films were determined by the optical third-harmonic generation technique at 1064.2 nm fundamental wavelength. The phase of THG susceptibility was determined from the concentration variation of THG susceptibility. It reveals presence of a two-photon resonance with a band lying in the optical gap.

  11. NLO-QCD corrections to Higgs pair production in the MSSM

    NASA Astrophysics Data System (ADS)

    Agostini, A.; Degrassi, G.; Gröber, R.; Slavich, P.

    2016-04-01

    We take a step towards a complete NLO-QCD determination of the production of a pair of Higgs scalars in the MSSM. Exploiting a low-energy theorem that connects the Higgs-gluon interactions to the derivatives of the gluon self-energy, we obtain analytic results for the one- and two-loop squark contributions to Higgs pair production in the limit of vanishing external momenta. We find that the two-loop squark contributions can have non-negligible effects in MSSM scenarios with stop masses below the TeV scale. We also show how our results can be adapted to the case of Higgs pair production in the NMSSM.

  12. Off-shell single-top production at NLO matched to parton showers

    NASA Astrophysics Data System (ADS)

    Frederix, R.; Frixione, S.; Papanastasiou, A. S.; Prestel, S.; Torrielli, P.

    2016-06-01

    We study the hadroproduction of a W b pair in association with a light jet, focusing on the dominant t-channel contribution and including exactly at the matrix-element level all non-resonant and off-shell effects induced by the finite top-quark width. Our simulations are accurate to the next-to-leading order in QCD, and are matched to the Herwig6 and Pythia8 parton showers through the MC@NLO method. We present phenomenological results relevant to the 8 TeV LHC, and carry out a thorough comparison to the case of on-shell t-channel single-top production. We formulate our approach so that it can be applied to the general case of matrix elements that feature coloured intermediate resonances and are matched to parton showers.

  13. Synthesis and electro-optic properties of the chromophore-containing NLO polyarylate polymers

    NASA Astrophysics Data System (ADS)

    Ren, Haohui; Peng, Chengcheng; Bo, Shuhui; Fan, Guofang; Xu, Guangming; Zhao, Hui; Zhen, Zhen; Liu, Xinhou

    2014-03-01

    Base on the same two monomers, diphenolic acid (DPA) and isophthaloyl chloride (IPC), three chromophore-containing nonlinear optical (NLO) polyarylate polymers were prepared. A tricyanofuran (TCF)-acceptor type chromophore group was in main-chain (mPAR-chr1), side-chain (sPAR-chr1) and side-chain with a 1,1-bis(4-hydroxyphenyl)-1-phenyl-2,2,2-trifluoroethane (BPAPF) group (sPAR-F-chr1), respectively. The obtained polymers were characterized and evaluated by UV-Vis, 1H NMR, DSC and TGA. All the polymers exhibited good electro-optic (EO) activity. The relationship between EO coefficients (r33) and the chromophore concentration of the three polymers were also characterized and discussed. There were no obvious differences found in EO activity between mPAR-chr1 and sPAR-chr1 polyarylates with the same chromophore. The fluorinated block polyarylate sPAR-F-chr1 has the largest r33 value in these three polyarylates which is 52 pm/V at the wavelength of 1310 nm (which is almost twice the r33 value of normal polymers contained the same chormophore at the same content), when the concentration of chromophore 1 is 18wt.%. 85% of the r33 value was retained in the sPAR-F-chr1 after being heated at 85°C for 600 hours. The polymer sPAR-F-chr1, with good solubility, high Tg (above 200 °C) and side functional group at the same time, may probably be a practical NLO material. These properties make the new polyarylates have potential applications in EO devices such as EO modulators and switches.

  14. Vibrational and electronic investigations, NLO, FMO analysis on a hetarylazoindole disperse dye by density functional theory

    NASA Astrophysics Data System (ADS)

    Çatıkkaş, Berna; Aktan, Ebru; Yalçın, Ergin

    2016-08-01

    This work deals with the optimized molecular structure, vibrational spectra, nonlinear optic (NLO) and frontier molecule orbital (FMO) properties of 1-Methyl-2-phenyl-3-(1,3,4-thiadiazol-2-yldiazenyl)-1H-indole (MPI) by quantum chemical calculations. The Fourier transform infrared (FT-MIR and FT-FIR) and Raman spectra of 1-Methyl-2-phenyl-3-(1,3,4-thiadiazol-2-yldiazenyl)-1H-indole (MPI) were recorded in the region (4000-400 cm-1 and 400-30 cm-1) and (3200-92 cm-1), respectively. The analysis and complete vibrational assignments of the fundamental modes of the MPI molecule were carried out by using the observed FT-IR and FT-Raman data and calculated Total Energy Distribution (TED) according to Scaled Quantum Mechanics procedure. The calculated geometrical parameters of the MPI molecule are in agreement with the obtained values from XRD studies. On the other hand, the difference between the scaled and observed wavenumber values of the most of the fundamentals are very small. 1H NMR and 13C NMR chemical shift values, and energy gap between LUMO-HOMO and molecular electrostatic potential (MEP) were investigated by using density functional theory (B3LYP) methods. UV/Visible spectra and λ maximum absorption values, the oscillator strengths in the chloroform, methanol and DMSO solvation in combination with different basis sets were calculated by using the time-dependent density functional theory (TD-DFT). Additionally, the predicted nonlinear optical (NLO) properties of the MPI are quite greater than that of urea at the B3LYP/6-31++G(d,p) level.

  15. Monitoring molecular orientational order in NLO push-pull based polymeric films via photoacoustic measurements

    NASA Astrophysics Data System (ADS)

    Torres-Zúñiga, V.; Castañeda-Guzmán, R.; Morales-Saavedra, O. G.; Pérez-Martínez, A. L.; Ogawa, T.

    2011-12-01

    The pulsed-laser photoacoustic-technique (PLPA) was implemented to characterize molecular orientational order and anisotropy in push-pull poled polymeric films as function of temperature and laser polarization. Traditionally, photoacoustic signals are considered to be directly proportional to the linear optical absorption in amorphous media. In this work, however, it is shown that photoacoustic signals can also be highly sensitive to the material anisotropy when convenient polarization dependent photoacoustic analyses are performed. Thus, variation of the molecular orientation in organic films, comprising rod-like polar chromophores, can be unambiguously monitored via rms-analyses performed on the amplitude of the generated opto-acoustical PLPA-signals as function of the incident laser polarization. This result can be useful for the characterization of organic-based nonlinear optical (NLO) poled films and, in general, in studies of anisotropic materials. In fact, in this work we were able to accurately determine the molecular order parameter ( ϕ) of a NLO-active spin-coated polymeric film containing optically active push-pull chromophores. These molecules, previously oriented via an electrical-poling procedure, are capable to exhibit strong second harmonic generation (SHG) effects. The PLPA-measurements were systematically compared to the linear UV-vis optical absorbance spectra while heating the poled film sample in order to monitor the thermally induced molecular disorder, so that the order parameter may be photo-acoustically evaluated via the PLPA-signals generated from the poled to the unpoled film phase. These PLPA-experiments were performed taking into account the UV-vis reference spectra for calibration and comparison purposes in the evaluation of the order parameter. A significant advantage of the PLPA-technique over commonly used optical spectral methodologies is its convenient applicability in samples exhibiting poor or null optical transmission.

  16. [Zn(C 7H 3O 5N)] n · nH 2O: A third-order NLO Zn coordination polymer with spiroconjugated structure

    NASA Astrophysics Data System (ADS)

    Zhou, Guo-Wei; Lan, You-Zhao; Zheng, Fa-Kun; Zhang, Xin; Lin, Meng-Hai; Guo, Guo-Cong; Huang, Jin-Shun

    2006-08-01

    [Zn(C 7H 3O 5N)] n · nH 2O ( 1) possesses an anticlockwise windmill-like framework structure and formats spiroconjugation over the infinite molecular layer that is predicted to have large static third-order polarizability and the convergence value of γxxxx reaches 6.86 × 10 -33 esu in the case of zero input photon energy. The third-order NLO properties of 1 were investigated via Z-scan techniques at wavelength of 532 nm. It showed strong third-order NLO absorptive properties, and its n2 value was calculated to be 4.15 × 10 -11 esu. The relationship between the spiroconjugated structure and the NLO property has been discussed, which supposed to be more valuable for the NLO research.

  17. The effects of electronegative substituent atoms on structural, vibrational, electronic and NLO properties of some 4-nitrostilbene derivates

    NASA Astrophysics Data System (ADS)

    Tamer, Ömer; Avcı, Davut; Atalay, Yusuf

    2015-02-01

    Organic compounds which have one or more aromatic systems in conjugated positions show charge transfer interactions which are responsible for the non-linear properties of the compounds. A conjugated π electron system enables a pathway for the entire length of conjugation under the perturbation of an external electric field. When electron donating and withdrawing moieties are located at terminal position of conjugated backbone, nonlinear optical (NLO) properties have been increased significantly which involve the correlated and high delocalized π electron states. Recently synthesized organic complexes, 1-(4-fluorostyryl)-4-nitrostilbene (1), 4-Chloro 4-nitrostilbene (2), 4-Bromo 4-nitrostilbene (3) and 4-Iodo 4-nitrostilbene (4), were simulated using density functional theory (DFT). Based on the optimized geometries, spectroscopic and NLO properties of these complexes were discussed as compared with each other.

  18. Quark contribution to the small-x evolution of color dipole

    SciTech Connect

    Ian Balitsky

    2006-09-11

    The small-x deep inelastic scattering in the saturation region is governed by the non-linear evolution of Wilson-lines operators. In the leading logarithmic approximation it is given by the BK equation for the evolution of color dipoles. In the NLO the nonlinear equation gets contributions from quark and gluon loops. In this paper I calculate the quark-loop contribution to small-x evolution of Wilson lines in the NLO. It turns out that there are no new operators at the one-loop level--just as at the tree level, the high-energy scattering can be described in terms of Wilson lines. In addition, from the analysis of quark loops I find that the argument of coupling constant in the BK equation is determined by the size of the parent dipole rather than by the size of produced dipoles. These results are to be supported by future calculation of gluon loops.

  19. D-meson enhancement in pp collisions at the LHC due to nonlinear gluon evolution

    SciTech Connect

    Dainese, A.; Vogt, R.; Bondila, M.; Eskola, K.J.; Kolhinen, V.J.

    2004-08-22

    When nonlinear effects on the gluon evolution are included with constraints from HERA, the gluon distribution in the free proton is enhanced at low momentum fractions, x {approx}< 0.01, and low scales, Q{sup 2} {approx}< 10 GeV{sup 2}, relative to standard, DGLAP-evolved, gluon distributions. Consequently, such gluon distributions can enhance charm production in pp collisions at center of mass energy 14 TeV by up to a factor of five at midrapidity, y {approx} 0, and transverse momentum p{sub T} {yields} 0 in the most optimistic case. We show that most of this enhancement survives hadronization into D mesons. Assuming the same enhancement at leading and next-to-leading order, we show that the D enhancement may be measured by D{sup 0} reconstruction in the K{sup -}{pi}{sup +} decay channel with the ALICE detector.

  20. The second- and third- order nonlinear optical properties and electronic transition of a NLO chromophore: A DFT study

    NASA Astrophysics Data System (ADS)

    Altürk, Sümeyye; Avci, Davut; Tamer, Ömer; Atalay, Yusuf

    2016-03-01

    It is well known that the practical applications of second-order and third-order nonlinear optical (NLO) materials have been reported in modern technology, such as optical data processing, transmission and storage, etc. In this respect, the linear and nonlinear optical parameters (the molecular static polarizability (α), and the first-order static hyperpolarizability (β0), the second-order static hyperpolarizability (γ)), UV-vis spectra and HOMO and LUMO energies of 2-(1'-(4'''-Methoxyphenyl)-5'-(thien-2″-yl)pyrrol-2'-yl)-1,3-benzothiazole were investigated by using the HSEh1PBE/6-311G(d,p) level of density functional theory. The UV-vis spectra were simulated using TD/HSEh1PBE/6- 311G(d,p) level, and the major contributions to the electronic transitions were obtained. The molecular hardness (η) and electronegativity (χ) parameters were also obtained by using molecular frontier orbital energies. The NLO parameters of the title compound were calculated, and obtained data were compared with that of para-Nitroaniline (pNA) which is a typical NLO material and the corresponding experimental data. Obtained data of the chromosphere display significant molecular second-and third-nonlinearity.

  1. In-situ synthesis and alignment by poling of a zwitterionic NLO chromophore in a polymeric guest-host system

    NASA Astrophysics Data System (ADS)

    Szablewski, Marek; Cross, Graham H.

    2005-09-01

    The conversion of the complex salt of TCNQ and triethylamine; TEA(TCNQ)2 into the zwitterionic NLO chromophore DEMI can be achieved in a polymeric guest host system. Synthesis of the chromophore in a thin polymer film can be monitored by observation of the SHG in an in-situ poling experiment. We discuss the characterization of the conversion process, which could potentially lead to the "writing" of very small areas of nonlinearly active material into otherwise inactive polymer films. We have found that the transformation from organic salt to NLO (Non linear Optical) chromophore occurs at approximately 160°C, the transformation is accompanied by a dramatic change in colour from green to blue and by an accompanying decrease in conductivity. The resultant blue spectrum is identical to that obtained by doping DEMI into PMMA. All characteristic TCNQ- peaks in the UV/Vis absorption spectrum are completely diminished, and the reaction appears to be almost 100% efficient. In-situ corona poling experiments, while heating a thin film of TEA(TCNQ)2 in PMMA above its glass transition temperature reveal no SHG from an input wavelength of 1.9 microns until the conversion temperature is achieved. At this point when DEMI has been "synthesised" in the sample the SHG can be observed and its relative intensity measured relative to that of a quartz plate. We also discuss the attempted synthesis in situ of a related zwitterionic NLO chromophore Me-P3CNQ.

  2. Structural, thermal and optical characterization of an organic NLO material—Benzaldehyde thiosemicarbazone monohydrate single crystals

    NASA Astrophysics Data System (ADS)

    Santhakumari, R.; Ramamurthi, K.

    2011-02-01

    Single crystals of the organic NLO material, benzaldehyde thiosemicarbazone (BTSC) monohydrate, were grown by slow evaporation method. Solubility of BTSC monohydrate was determined in ethanol at different temperatures. The grown crystals were characterized by single crystal X-ray diffraction analysis to determine the cell parameters and by FT-IR technique to study the presence of the functional groups. Thermogravimetric and differential thermal analyses reveal the thermal stability of the crystal. UV-vis-NIR spectrum shows excellent transmission in the region of 200-1100 nm. Theoretical calculations were carried out to determine the linear optical constants such as extinction coefficient and refractive index. Further the optical nonlinearities of BTSC have been investigated by Z-scan technique with He-Ne laser radiation of wavelength 632.8 nm. Mechanical properties of the grown crystal were studied using Vickers microhardness tester. Second harmonic generation efficiency of the powdered BTSC monohydrate was tested using Nd:YAG laser and it is found to be ˜5.3 times that of potassium dihydrogen orthophosphate.

  3. DFT calculations on spectroscopic and structural properties of a NLO chromophore

    NASA Astrophysics Data System (ADS)

    Altürk, Sümeyye; Avci, Davut; Tamer, Ömer; Atalay, Yusuf

    2016-03-01

    The molecular geometry optimization, vibrational frequencies and gauge including atomic orbital (GIAO) 1H and 13C NMR chemical shift values of 2-(1'-(4'''-Methoxyphenyl)-5'-(thien-2″-yl)pyrrol-2'-yl)-1,3-benzothiazole as potential nonlinear optical (NLO) material were calculated using density functional theory (DFT) HSEh1PBE method with 6-311G(d,p) basis set. The best of our knowledge, this study have not been reported to date. Additionally, a detailed vibrational study was performed on the basis of potential energy distribution (PED) using VEDA program. It is noteworthy that NMR chemical shifts are quite useful for understanding the relationship between the molecular structure and electronic properties of molecules. The computed IR and NMR spectra were used to determine the types of the experimental bands observed. Predicted values of structural and spectroscopic parameters of the chromophore were compared with each other so as to display the effects of the different substituents on the spectroscopic and structural properties. Obtained data showed that there is an agreement between the predicted and experimental data.

  4. Structural, thermal and optical characterization of an organic NLO material--benzaldehyde thiosemicarbazone monohydrate single crystals.

    PubMed

    Santhakumari, R; Ramamurthi, K

    2011-02-01

    Single crystals of the organic NLO material, benzaldehyde thiosemicarbazone (BTSC) monohydrate, were grown by slow evaporation method. Solubility of BTSC monohydrate was determined in ethanol at different temperatures. The grown crystals were characterized by single crystal X-ray diffraction analysis to determine the cell parameters and by FT-IR technique to study the presence of the functional groups. Thermogravimetric and differential thermal analyses reveal the thermal stability of the crystal. UV-vis-NIR spectrum shows excellent transmission in the region of 200-1100 nm. Theoretical calculations were carried out to determine the linear optical constants such as extinction coefficient and refractive index. Further the optical nonlinearities of BTSC have been investigated by Z-scan technique with He-Ne laser radiation of wavelength 632.8 nm. Mechanical properties of the grown crystal were studied using Vickers microhardness tester. Second harmonic generation efficiency of the powdered BTSC monohydrate was tested using Nd:YAG laser and it is found to be ∼5.3 times that of potassium dihydrogen orthophosphate. PMID:21186136

  5. A new promising nonlinear optical (NLO) crystal for visible and ultraviolet (UV) regions

    SciTech Connect

    Gheorghe, L.; Achim, A.; Voicu, F.

    2012-08-17

    Different La{sub 1−x}Gd{sub x}Sc{sub 3}(BO{sub 3}){sub 4} compounds with 0 ≤ x ≤ 0.5 were synthesized by solid-state reaction method. The X-ray diffraction studies revealed that the compounds containing more than 30 at.% Gd{sup 3+} ions have non-centrosymmetric trigonal structure (space group R32) and, consequently they are optically nonlinear. A crystal of La{sub x}Gd{sub y}Sc{sub z}(BO{sub 3}){sub 4} (x+y+z = 4) – LGSB with La{sub 0.75}Gd{sub 0.5}Sc{sub 2.75}(BO{sub 3}){sub 4} starting melt composition and relatively small dimensions (about 10 mm in diameter and 25 mm in length) was grown by the Czochralski method. In order to confirm the NLO property, the as-grown crystal was subjected to second-harmonic generation (SHG) test. The nonlinear coefficient d{sub 11} of LGSB crystal has been preliminary estimated to be about 1.9 pm/V, which is larger than that of YAl{sub 3}(BO{sub 3}){sub 4} (YAB) crystal. This article has been formally retracted, please refer to the article PDF for the full retraction notice.

  6. New approach to parton shower Monte Carlo event generators for precision QCD theory: HERWIRI1.0(31)

    SciTech Connect

    Joseph, S.; Ward, B. F. L.; Majhi, S.; Yost, S. A.

    2010-04-01

    By implementing the new IR-improved Dokshitzer-Gribov-Lipatov-Altarelli-Parisi-Callan-Symanzik (DGLAP-CS) kernels recently developed by one of us in the HERWIG6.5 environment we generate a new Monte Carlo (MC), HERWIRI1.0(31), for hadron-hadron scattering at high energies. We use MC data to illustrate the comparison between the parton shower generated by the standard DGLAP-CS kernels and that generated by the new IR-improved DGLAP-CS kernels. The interface to MC-NLO, MC-NLO/HERWIRI, is illustrated. Comparisons with FNAL data and some discussion of possible implications for LHC phenomenology are also presented.

  7. Synthesis, characterization, and NLO properties of a phenothiazine-stilbazole monolayer

    SciTech Connect

    Huang, W.; Helvenston, M.; Casson, J.L.

    1999-09-14

    Engineering highly nonlinear optically (NLO) active assemblies can lead to thin films with potentially useful properties. For instance, materials with electron donor and acceptor groups bridged by a conjugated system have potential application as molecular wires, where electrons can tunnel or hop through the conjugated bridge. Phenothiazine and its derivatives are of widespread chemical interest. For example, they have useful pharmacological properties and can potentially be used in solar energy conversion. There is also interest in these systems as charge-transfer complexes with several acceptors due to their low ionization potentials. 4-(trans-4-(4-(10-phenothiazinyl)butyramido)styryl)pyridine (PBSP) has been synthesized and covalently bound to a coupling layer of (p-(chloromethyl)phenyl)trichlorosilane (CPTS) on a quartz substrate to produce a polar-ordered thin film. The addition of the PBSP molecules on the coupling layer was monitored by FTIR spectroscopy, UV--visible spectroscopy, AFM, and second harmonic generation (SHG). The observation of an amine band and strong methylene bands in the infrared spectra indicates the presence of the PBSP layer. The UV-visible spectrum shows a red shift in the charge-transfer band, consistent with the addition of the PBSP layer on the coupling layer. The nonlinear optical properties of the PBSP monolayers were measured by SHG. The second harmonic (SH) signal increased by 1 order of magnitude after the addition of the PBSP chromophore layer. The dependence of the SH intensity on incident angle and input polarization was modeled. The average molecular orientation angle of the chromophore was determined to be 55{degree}, and a value of {chi}{sub zzz}= {chi}{sub zxx} = 2.8 x 10 {sup {minus}8} esu was calculated.

  8. Synthesis and characterization of polymers and interpenetrating polymer networks (IPNs) with nonlinear optical (NLO) properties and related numerical studies

    NASA Astrophysics Data System (ADS)

    Sharma, P. R. Srikanth

    Copolymers of methyl methacrylate (MMA) and 2-propenoic acid, 2-methyl-, 2-[[[[4-methyl-3-[[[2-methyl-4-nitrophenyl)amino]carbonyl]aminophenyl]carbonyl]oxy]ethyl ester (PAMEE) exhibiting nonlinear optical (NLO) properties have been synthesized. Two kinds of urethane containing interpenetrating polymer networks (IPNs), consisting of nonlinear optical (NLO) chromophore, 2-methyl-4-nitroaniline (MNA) or Disperse Red1 (DR1) have been synthesized. The IPN systems consist of either aliphatic polycarbonate urethane (PCU) or 2,6-dimethyl-1,4-phenylene oxide (PPO) as one network and crosslinked poly (MMA-co-PAMEE) or poly (MMA-co-PMNEE) as the second network. Copolymers and interpenetrating polymer networks (IPNs) were characterized by IR spectroscopy, UV-VIS spectroscopy, differential scanning calorimetry (DSC), scanning electron microscopy (SEM), and second harmonic generation (SHG) measurements. The thin films of copolymers and IPNs were optically transparent and the corona poled polymers produced relatively large and stable SHG signals at room temperature. To understand the polarization decay of our NLO polymer we studied a simple theoretical model which can account for the main features which we observe. The addition of an apparent "chemical" reaction with a reaction activation energy EAB to the neighbor-facilitated Fredrickson-Anderson model shows the existence of a beta relaxation occurring simultaneously with the main alpha process. The combination of an Ising-model with antiferromagnetic interaction and the neighbor-facilitated Fredrickson-Anderson model allows a description of the polarization decay of polarized materials, such as our polymers, below the glass transition temperature Tg. The relaxation time for the polarization scales with the relaxation time of the alpha-process of the glass transition, and shows a typical curvature in the ln tau versus T-1 plot. Real polymers, such as poly(MMA-co-PAMEE) which we study possess both of these features and its

  9. Synthesis, structure, growth and characterization of a novel organic NLO single crystal: Morpholin-4-ium p-aminobenzoate

    SciTech Connect

    Shanmugam, G.; Ravi Kumar, K.; Sridhar, B.; Brahadeeswaran, S.

    2012-09-15

    Highlights: ► A new organic NLO crystal morpholin-4-ium p-aminobenzoate has been grown for the first time. ► The structure is reported for the first time in the literature. ► Thermal, optical and SHG studies suggest its suitability for various NLO applications. -- Abstract: The title compound, morpholin-4-ium p-aminobenzoate (MPABA)(C{sub 4}H{sub 10}NO{sup +},C{sub 7}H{sub 6}NO{sub 2}{sup −}), has been synthesized for the first time by the addition of morpholine with 4-aminobenzoic acid in equi-molar ratio and good quality single crystals have been grown by solution growth technique using methanol as a solvent. The molecular structure of the compound was solved and refined by Direct Methods using SHELXS97 and full-matrix least-squares technique using SHELXL97, respectively. MPABA crystallizes in a monoclinic system with unit cell parameters, a = 5.948(5) Å, b = 18.033(4) Å, c = 10.577(5) Å, β = 90.40(1)° and non-centrosymmetric space group Cc. The experimentally measured density and chemical compositions were found to be in good agreement with the theoretical values. The phases and functional groups of MPABA have been identified and confirmed through powder X-ray diffraction and Fourier transform infrared (FTIR) studies, respectively. The thermal stability and decomposition details were studied through TG/DTA thermograms. The UV–visible transmission spectra were recorded for the grown crystal and its NLO characteristic was explored by powder second harmonic generation (SHG) studies.

  10. Determination of the fragmentation functions from an NLO QCD analysis of the HERMES data on pion multiplicities

    NASA Astrophysics Data System (ADS)

    Leader, Elliot; Sidorov, Alexander V.; Stamenov, Dimiter B.

    2016-04-01

    An NLO QCD analysis of the final HERMES data on pion multiplicities is presented and a new set of pion fragmentation functions is extracted from the best fit to the data. We have studied the so-called [x ,z ] and [Q2,z ] presentations of their data, as given by HERMES, which, in principle, should simply be two different ways of presenting the experimental data. We have based our extraction on an excellent fit to the [Q2,z ] presentation of the data.

  11. EPR of gamma-irradiated single crystals of 2-amino-5-nitro pyridinium L-tartrate: a NLO material.

    PubMed

    Manikandan, S; Dhanuskodi, S

    2007-05-01

    Single crystals of a non-linear optical (NLO) material 2-amino-5-nitropyridinum L-tartrate (ANPLT) were grown by solvent evaporation technique and characterized by the measurement of density, FT-IR, FT-Raman and X-ray diffraction techniques. Microhardness study and SHG test were also carried out. The EPR spectra were recorded for gamma-irradiated single crystal of ANPLT. The angular variation studies of the spectra were carried out and the principal values of g- and A-tensors were determined. The site symmetry of the radical formed is axial. PMID:16950648

  12. An improved molecular design of obtaining NLO active molecular glasses using triphenyl moieties as amorphous phase formation enhancers

    NASA Astrophysics Data System (ADS)

    Traskovskis, Kaspars; Mihailovs, Igors; Tokmakovs, Andrejs; Kokars, Valdis; Rutkis, Martins

    2012-06-01

    New molecular design of obtaining molecular glasses has been developed by linking triphenylmethyl moieties to chromophore core by flexible C-C bridge. Compounds capable of forming stable amorphous phase with good optical quality have been acquired with increased chemical and thermal sustainability compared to the previously reported design. NLO activity of compounds has been measured after corona discharge polling. Compared to previously synthesized trityloxy fragment containing compounds increase of d33 coefficient by up to 17 times was achieved for the same chromophore core containing compounds.

  13. Growth and characterization of novel organic 3-Hydroxy Benzaldehyde-N-methyl 4 Stilbazolium Tosylate crystals for NLO applications.

    PubMed

    Jagannathan, K; Umarani, P; Ratchagar, V; Ramesh, V; Kalainathan, S

    2016-01-15

    The 3-Hydroxy Benzaldehyde-N-methyl 4-Stilbazolium Tosylate (3- HBST) is a new organic NLO crystal and it is a new derivative in stilbazolium tosylate family. In this work we have synthesized 3-HBST and the single crystal was grown by conventional slow cooling method. The structure and lattice parameters of the grown crystal were determined by the single crystal X-ray diffraction (XRD) technique and it is exhibiting good crystalline nature which is observed from the powder XRD. In order to check the crystalline quality the rocking curve was recorded using multi crystal X-ray diffractometer. The functional groups were identified from both FTIR and NMR spectral analyses. The π-π* and n-π* optical transition energy levels were estimated from the absorption peaks. The NLO property was confirmed by measuring relative SHG efficiency by Kurtz powder test; it shows 24 times higher SHG efficiency than that of urea. In order to test the mechanical stability the Vickers and Knoop micro hardness measurement were carried out and found that the micro hardness number decreases with increasing load. The melting point was determined from Differential Scanning Colorimetry (DSC). PMID:26476071

  14. Growth and characterization of novel organic 3-Hydroxy Benzaldehyde-N-methyl 4 Stilbazolium Tosylate crystals for NLO applications

    NASA Astrophysics Data System (ADS)

    Jagannathan, K.; Umarani, P.; Ratchagar, V.; Ramesh, V.; Kalainathan, S.

    2016-01-01

    The 3-Hydroxy Benzaldehyde-N-methyl 4-Stilbazolium Tosylate (3- HBST) is a new organic NLO crystal and it is a new derivative in stilbazolium tosylate family. In this work we have synthesized 3-HBST and the single crystal was grown by conventional slow cooling method. The structure and lattice parameters of the grown crystal were determined by the single crystal X-ray diffraction (XRD) technique and it is exhibiting good crystalline nature which is observed from the powder XRD. In order to check the crystalline quality the rocking curve was recorded using multi crystal X-ray diffractometer. The functional groups were identified from both FTIR and NMR spectral analyses. The π-π* and n-π* optical transition energy levels were estimated from the absorption peaks. The NLO property was confirmed by measuring relative SHG efficiency by Kurtz powder test; it shows 24 times higher SHG efficiency than that of urea. In order to test the mechanical stability the Vickers and Knoop micro hardness measurement were carried out and found that the micro hardness number decreases with increasing load. The melting point was determined from Differential Scanning Colorimetry (DSC).

  15. Vibrational, NMR and UV-visible spectroscopic investigation and NLO studies on benzaldehyde thiosemicarbazone using computational calculations

    NASA Astrophysics Data System (ADS)

    Moorthy, N.; Prabakar, P. C. Jobe; Ramalingam, S.; Pandian, G. V.; Anbusrinivasan, P.

    2016-04-01

    In order to investigate the vibrational, electronic and NLO characteristics of the compound; benzaldehyde thiosemicarbazone (BTSC), the XRD, FT-IR, FT-Raman, NMR and UV-visible spectra were recorded and were analysed with the calculated spectra by using HF and B3LYP methods with 6-311++G(d,p) basis set. The XRD results revealed that the stabilized molecular systems were confined in orthorhombic unit cell system. The cause for the change of chemical and physical properties behind the compound has been discussed makes use of Mulliken charge levels and NBO in detail. The shift of molecular vibrational pattern by the fusing of ligand; thiosemicarbazone group with benzaldehyde has been keenly observed. The occurrence of in phase and out of phase molecular interaction over the frontier molecular orbitals was determined to evaluate the degeneracy of the electronic energy levels. The thermodynamical studies of the temperature region 100-1000 K to detect the thermal stabilization of the crystal phase of the compound were investigated. The NLO properties were evaluated by the determination of the polarizability and hyperpolarizability of the compound in crystal phase. The physical stabilization of the geometry of the compound has been explained by geometry deformation analysis.

  16. Measurement of the strange - antistrange asymmetry at NLO in QCD from NuTeV dimuon data

    SciTech Connect

    Mason, David Alexander

    2006-03-01

    A measurement of the asymmetry between the strange and antistrange quark distributions, from a next to leading order QCD analysis of dimuon events measured by the NuTeV experiment at Fermilab is presented. Neutrino charged current events with two muons in the final state provide a direct means for studying charm production and measuring the strange sea. NuTeV's sign selected beam allows independent measurement of the strange and antistrange seas. An improved measurement of the neutrino and antineutrino forward dimuon cross section tables, using the complete charged current event sample for normalization is performed. These tables are then analyzed at NLO to measure the strange and antistrange seas. Detector acceptance is modeled using an NLO charm cross section differential in all variables required. The strange quark distribution is found to have an integrated momentum weighted asymmetry of +0.00196 {+-} 0.00046(stat) {+-} 0.00045(syst) {+-} 0.00182(external). The charm mass is found to be 1.41 {+-} 0.10(stat) {+-} 0.08(syst) {+-} 0.12(external) GeV.

  17. Vibrational, NMR and UV-Visible spectroscopic investigation, VCD and NLO studies on Benzophenone thiosemicarbazone using computational calculations

    NASA Astrophysics Data System (ADS)

    Moorthy, N.; Jobe Prabakar, P. C.; Ramalingam, S.; Periandy, S.; Parasuraman, K.

    2016-04-01

    In order to explore the unbelievable NLO property of prepared Benzophenone thiosemicarbazone (BPTSC), the experimental and theoretical investigation has been made. The theoretical calculations were made using RHF and CAM-B3LYP methods at 6-311++G(d,p) basis set. The title compound contains Cdbnd S ligand which helps to improve the second harmonic generation (SHG) efficiency. The molecule has been examined in terms of the vibrational, electronic and optical properties. The entire molecular behavior was studied by their fundamental IR and Raman wavenumbers and was compared with the theoretical aspect. The molecular chirality has been studied by performing vibrational circular dichroism (circularly polarized infrared radiation). The Mulliken charge levels of the compound ensure the perturbation of atomic charges according to the ligand. The molecular interaction of frontier orbitals emphasizes the modification of chemical properties of the compound through the reaction path. The enormous amount of NLO activity was induced by the Benzophenone in thiosemicarbazone. The Gibbs free energy was evaluated at different temperature and from which the enhancement of chemical stability was stressed. The VCD spectrum was simulated and the optical dichroism of the compound has been analyzed.

  18. Diphoton production at the Tevatron and the LHC in the NLO approximation of the parton Reggeization approach

    NASA Astrophysics Data System (ADS)

    Nefedov, M. A.; Saleev, V. A.

    2015-11-01

    The hadroproduction of prompt isolated photon pairs at high energies is studied in the framework of the parton Reggeization approach. The real part of the NLO corrections is computed (the NLO⋆ approximation), and the procedure for the subtraction of double counting between real parton emissions in the hard-scattering matrix element and unintegrated parton distribution function is constructed for the amplitudes with Reggeized quarks in the initial state. The matrix element of the important next-to-next-to-leading-order subprocess R R →γ γ with full dependence on the transverse momenta of the initial-state Reggeized gluons is obtained. We compare obtained numerical results with diphoton spectra measured at the Tevatron and the LHC and find a good agreement of our predictions with experimental data at the high values of diphoton transverse momentum, pT, and especially at the pT larger than the diphoton invariant mass, M . In this multi-Regge kinematics region, the NLO correction is strongly suppressed, demonstrating the self-consistency of the parton Reggeization approach.

  19. Anion-controlled self-assembly of two NLO-active dinuclear and molecular square Cu(II) enantiomeric pairs: from antiferromagnetic to ferromagnetic coupling.

    PubMed

    Li, Xi-Li; Kang, Jia-Long; Zhang, Xue-Li; Xiao, Hong-Ping; Wang, Ai-Ling; Zhou, Liming; Fang, Shao-Ming; Liu, Cai-Ming

    2014-12-14

    Two second-order nonlinear optically (NLO)-active dinuclear and square Cu(II) enantiomeric pairs were obtained via the self-assemblies of enantiopure linear bis-bidentate ligands with different copper(II) salts under the identical reaction conditions. Their magnetic properties are switched from antiferromagnetic to ferromagnetic coupling. PMID:25366847

  20. Small-x evolution in the next-to-leading order

    SciTech Connect

    Giovanni Antonio Chirilli

    2009-12-01

    After a brief introduction to Deep Inelastic Scattering in the Bjorken limit and in the Regge Limit we discuss the operator product expansion in terms of non local string operator and in terms of Wilson lines. We will show how the high-energy behavior of amplitudes in gauge theories can be reformulated in terms of the evolution of Wilson-line operators. In the leading order this evolution is governed by the non-linear Balitsky-Kovchegov (BK) equation. In order to see if this equation is relevant for existing or future deep inelastic scattering (DIS) accelerators (like Electron Ion Collider (EIC) or Large Hadron electron Collider (LHeC)) one needs to know the next-to-leading order (NLO) corrections. In addition, the NLO corrections define the scale of the running-coupling constant in the BK equation and therefore determine the magnitude of the leading-order cross sections. In Quantum Chromodynamics (QCD), the next-to-leading order BK equation has both conformal and non-conformal parts. The NLO kernel for the composite operators resolves in a sum of the conformal part and the running-coupling part. The QCD and kernel of the BK equation is presented.

  1. Electroweak top-quark pair production at the LHC with Z ' bosons to NLO QCD in POWHEG

    NASA Astrophysics Data System (ADS)

    Bonciani, Roberto; Ježo, Tomáš; Klasen, Michael; Lyonnet, Florian; Schienbein, Ingo

    2016-02-01

    We present the calculation of the NLO QCD corrections to the electroweak production of top-antitop pairs at the CERN LHC in the presence of a new neutral gauge boson. The corrections are implemented in the parton shower Monte Carlo program POWHEG. Standard Model (SM) and new physics interference effects are properly taken into account. QED singularities, first appearing at this order, are consistently subtracted. Numerical results are presented for SM and Z ' total cross sections and distributions in invariant mass, transverse momentum, azimuthal angle and rapidity of the top-quark pair. The remaining theoretical uncertainty from scale and PDF variations is estimated, and the potential of the charge asymmetry to distinguish between new physics models is investigated for the Sequential SM and a leptophobic topcolor model.

  2. Spectroscopic, nonlinear optical and quantum chemical studies on Pyrrolidinium p-Hydroxybenzoate - A phase matchable organic NLO crystal

    NASA Astrophysics Data System (ADS)

    Shanmugam, G.; Belsley, M. S.; Isakov, D.; de Matos Gomes, E.; Nehru, K.; Brahadeeswaran, S.

    2013-10-01

    Good quality and bulk single crystals of Pyrrolidinium p-Hydroxybenzoate (PYPHB), a newly identified nonlinear optical material, were grown for the first time. It crystallizes in monoclinic system with an acentric space group Cc. The molecular structure including carbon, proton positions and functional groups has been confirmed through nuclear magnetic resonance and Fourier transform infrared spectra. Its transmission window has been observed for UV-VIS-NIR region along with its theoretical limit. The photoluminescence behavior has been observed by exciting the crystal at 310 nm. The principal refractive indices and second order NLO coefficient of PYPHB are determined by Mach-Zehnder interferometer and Maker-Fringe experiments respectively. The coherence length and phase-matchablility of PYPHB crystals are measured to explore its efficacy towards device fabrications. The dipole moment, polarizability and molecular orbital energy of an isolated PYPHB molecule have also been calculated theoretically and the results are found to corroborate the experimental values.

  3. Spectroscopic, nonlinear optical and quantum chemical studies on Pyrrolidinium p-Hydroxybenzoate--a phase matchable organic NLO crystal.

    PubMed

    Shanmugam, G; Belsley, M S; Isakov, D; Gomes, E de Matos; Nehru, K; Brahadeeswaran, S

    2013-10-01

    Good quality and bulk single crystals of Pyrrolidinium p-Hydroxybenzoate (PYPHB), a newly identified nonlinear optical material, were grown for the first time. It crystallizes in monoclinic system with an acentric space group Cc. The molecular structure including carbon, proton positions and functional groups has been confirmed through nuclear magnetic resonance and Fourier transform infrared spectra. Its transmission window has been observed for UV-VIS-NIR region along with its theoretical limit. The photoluminescence behavior has been observed by exciting the crystal at 310 nm. The principal refractive indices and second order NLO coefficient of PYPHB are determined by Mach-Zehnder interferometer and Maker-Fringe experiments respectively. The coherence length and phase-matchablility of PYPHB crystals are measured to explore its efficacy towards device fabrications. The dipole moment, polarizability and molecular orbital energy of an isolated PYPHB molecule have also been calculated theoretically and the results are found to corroborate the experimental values. PMID:23792235

  4. Computing decay rates for new physics theories with FEYNRULES  and MADGRAPH 5_AMC@NLO

    NASA Astrophysics Data System (ADS)

    Alwall, Johan; Duhr, Claude; Fuks, Benjamin; Mattelaer, Olivier; Öztürk, Deniz Gizem; Shen, Chia-Hsien

    2015-12-01

    We present new features of the FEYNRULES  and MADGRAPH 5_AMC@NLO  programs for the automatic computation of decay widths that consistently include channels of arbitrary final-state multiplicity. The implementations are generic enough so that they can be used in the framework of any quantum field theory, possibly including higher-dimensional operators. We extend at the same time the conventions of the Universal FEYNRULES  Output (or UFO) format to include decay tables and information on the total widths. We finally provide a set of representative examples of the usage of the new functions of the different codes in the framework of the Standard Model, the Higgs Effective Field Theory, the Strongly Interacting Light Higgs model and the Minimal Supersymmetric Standard Model and compare the results to available literature and programs for validation purposes.

  5. [60]Fullerene-porphyrin [n]pseudorotaxanes: self-assembly, photophysics and third-order NLO response.

    PubMed

    Đorđević, L; Marangoni, T; De Leo, F; Papagiannouli, I; Aloukos, P; Couris, S; Pavoni, E; Monti, F; Armaroli, N; Prato, M; Bonifazi, D

    2016-04-28

    By means of different spectroscopic techniques, we investigate a novel series of porphyrin derivatives (H2TPP), connected to dibenzo-24-crown-8 (DB24C8) moieties, which undergo self-assembly with different methano[60]fullerene units bearing dibenzylammonium (DBA) cations. The formation of both [2] and [3]pseudorotaxanes was proved by means of NMR, UV-Vis-NIR absorption and emission spectroscopies. With the support of molecular modelling studies, spectroscopic investigations showed the presence of a secondary interaction between the porphyrin and the C60 chromophores leading to the formation of different types of "face-to-face" assemblies. Remarkably, investigations of the non-linear optical response of these supramolecular systems showed that individual porphyrin and fullerene derivatives exhibit significantly lower second hyperpolarizability values when compared to their pseudorotaxanes functionalised counterparts. This proves that this class of supramolecular materials possesses relevant NLO response, which strongly depends on the structural arrangement of the chromophores in solution. PMID:26890806

  6. Synthesis, growth, structural and HOMO and LUMO, MEP analysis of a new stilbazolium derivative crystal: A enhanced third-order NLO properties with a high laser-induced damage threshold for NLO applications

    NASA Astrophysics Data System (ADS)

    Senthil, K.; Kalainathan, S.; Hamada, F.; Yamada, M.; Aravindan, P. G.

    2015-08-01

    A new organic third-order nonlinear optical crystal from stilbazolium family 2-[2-(4-methoxy-phenyl) vinyl]-1-methyl-pyridinium tetrafluoroborate (4MSTB) has been synthesized and grown by slow evaporation method for the first time. The grown crystal structure was confirmed by single crystal X-ray diffraction analysis, and it is revealed that the grown crystal crystallized in a triclinic crystal system with centrosymmetric space group P 1 bar . The HOMO and LUMO energies were calculated for the grown crystal explains charge transfer takes place within the molecule and confirms the suitability of the title crystal for NLO applications. The presence of various vibration modes of expected functional groups was identified by FT-IR analysis. The transmittance ability of the grown crystal was also analyzed by using UV-Vis-NIR spectral studies and shows that the crystal has no absorption of light in the entire Vis-NIR region. The thermal stability of the title crystal has been investigated by TGA/DTA studies and revealed that the material was thermally stable up to the melting point, 193 °C. The hardness number, Meyer index, yield strength, and elastic stiffness constant has been estimated for the grown 4MSTB crystal using Vickers microhardness tester. Photoluminescence excitation studies showed green emission radiation occurred at 517 nm. The dielectric properties of the grown crystal have been analyzed as a function of temperature over a wide range of frequency (50 Hz-5 MHz) by using LCR meter. The result of ac electrical conductivity of 4MSTB was found to be 5.25 × 10-5 (Ω m)-1. The laser damage threshold (LDT) energy for the grown crystal has been measured by using a Q-switched Nd:YAG laser as a source in single-shot mode (1064 nm, 10 Hz, 420 mJ). The result of LDT indicates that grown title crystal has excellent resistance to laser radiation than those of known some inorganic NLO materials. The chemical etching studies were carried out to assess the perfection of

  7. Q{sub 2} evolution of parton distributions at small values of x: Effective scale for combined H1 and ZEUS data on the structure function F{sub 2}

    SciTech Connect

    Kotikov, A. V. Shaikhatdenov, B. G.

    2015-06-15

    An expression for the structure function F{sub 2} in the form of Bessel functions at small values of the Bjorken variable x is used. This expression was derived for a flat initial condition in the Dokshitzer-Gribov-Lipatov-Altarelli-Parisi (DGLAP) evolution equations. The argument of the strong coupling constant was chosen in such a way as to annihilate the singular part of the anomalous dimensions in the next-to-leading-order of perturbation theory. This choice, together with the frozen and analytic versions of the strong coupling constant, is used to analyze combined data of the H1 and ZEUS Collaborations obtained recently for the structure function F{sub 2}.

  8. Ammonium-crown ether supramolecular cation-templated assembly of an unprecedented heterobicluster-metal coordination polymer with enhanced NLO properties.

    PubMed

    Zhang, Jinfang; Jia, Ding; Humphrey, Mark G; Meng, Suci; Zaworotko, Michael J; Cifuentes, Marie P; Zhang, Chi

    2016-03-01

    An ammonium-crown ether host-guest supramolecular cation-templated synthetic methodology has been developed to construct a structurally unprecedented heterobicluster-metal coordination polymer (HCM-CP 1) based on tetranuclear clusters [WS4Cu3](+) with different connection environments, pentanuclear clusters [WS4Cu4](2+), and Cu(+) building metal ions. HCM-CP 1 exhibits enhanced NLO properties, which may be ascribed to the incorporation of diverse building cluster components. PMID:26864604

  9. Fragmentation functions of the pion, kaon, and proton in the NLO approximation: Laplace transform approach

    NASA Astrophysics Data System (ADS)

    Zarei, M.; Taghavi-Shahri, F.; Tehrani, S. Atashbar; Sarbishei, M.

    2015-10-01

    Using the repeated Laplace transform, we find an analytical solution for Dokshitzer-Gribov-Lipatov-Altarelli-Parisi evolution equations for extracting the pion, kaon, and proton fragmentation functions at next-to-leading-order approximation. We also study the symmetry breaking of the sea quarks fragmentation functions Dq¯ h(z ,Q2) and simply separate them according to their mass ratio. Finally, we calculate the total fragmentation functions of these hadrons and compare them with experimental data and those from global fits. Our results show a good agreement with the fragmentation functions obtained from global parametrizations as well as with the experimental data.

  10. Solvent Effects on Molecular Structure, Vibrational Frequencies, and NLO Properties of N-(2,3-Dichlorophenyl)-2-Nitrobenzene-Sulfonamide: a Density Functional Theory Study

    NASA Astrophysics Data System (ADS)

    Benhalima, Nadia; Boukabcha, Nourdine; Tamer, Ömer; Chouaih, Abdelkader; Avcı, Davut; Atalay, Yusuf; Hamzaoui, Fodil

    2016-08-01

    Density functional theory (DFT) calculations have been performed to obtain optimized geometries, vibrational wavenumbers, highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energies, nonlinear optical (NLO), and thermodynamic properties as well as molecular surfaces for N-(2,3-dichlorophenyl)-2-nitrobenzene-sulfonamide in different solvents. B3LYP level gives similar results for geometric parameters and vibration frequencies in gas phase, water, and ethanol solvents. The most stable structure, which is defined by the highest energy gap between HOMO and LUMO, is obtained in gas phase (∆ E = 10.7376 eV). Obtained small energy gaps between HOMO and LUMO demonstrate the high-charge mobility in the titled compound. The magnitude of first static hyperpolarizability ( β) parameter increases by the decreasing HOMO-LUMO energy gap. The intensive interactions between bonding and antibonding orbitals of titled compound are responsible for movement of π-electron cloud from donor to acceptor, i.e., intramolecular charge transfer (ICT), inducing the nonlinear optical properties. So, the β parameter for title compound is found to be in the range of 5.5255-3.7187 × 10-30 esu, indicating the considerable NLO character. All of these calculations have been performed in gas phase as well as water and ethanol solvents in order to demonstrate solvent effect on molecular structure, vibration frequencies, NLO properties, etc.

  11. Solvent Effects on Molecular Structure, Vibrational Frequencies, and NLO Properties of N-(2,3-Dichlorophenyl)-2-Nitrobenzene-Sulfonamide: a Density Functional Theory Study

    NASA Astrophysics Data System (ADS)

    Benhalima, Nadia; Boukabcha, Nourdine; Tamer, Ömer; Chouaih, Abdelkader; Avcı, Davut; Atalay, Yusuf; Hamzaoui, Fodil

    2016-04-01

    Density functional theory (DFT) calculations have been performed to obtain optimized geometries, vibrational wavenumbers, highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energies, nonlinear optical (NLO), and thermodynamic properties as well as molecular surfaces for N-(2,3-dichlorophenyl)-2-nitrobenzene-sulfonamide in different solvents. B3LYP level gives similar results for geometric parameters and vibration frequencies in gas phase, water, and ethanol solvents. The most stable structure, which is defined by the highest energy gap between HOMO and LUMO, is obtained in gas phase (∆E = 10.7376 eV). Obtained small energy gaps between HOMO and LUMO demonstrate the high-charge mobility in the titled compound. The magnitude of first static hyperpolarizability (β) parameter increases by the decreasing HOMO-LUMO energy gap. The intensive interactions between bonding and antibonding orbitals of titled compound are responsible for movement of π-electron cloud from donor to acceptor, i.e., intramolecular charge transfer (ICT), inducing the nonlinear optical properties. So, the β parameter for title compound is found to be in the range of 5.5255-3.7187 × 10-30 esu, indicating the considerable NLO character. All of these calculations have been performed in gas phase as well as water and ethanol solvents in order to demonstrate solvent effect on molecular structure, vibration frequencies, NLO properties, etc.

  12. NLO QCD corrections to the same-sign T-odd quark pair production in the littlest Higgs model with T parity at the LHC

    NASA Astrophysics Data System (ADS)

    Xiong, Shou-Jian; Ma, Wen-Gan; Guo, Lei; Chen, Chong; Zhang, Ren-You

    2014-06-01

    We present the calculations for the same-sign T-odd mirror quark pair production of the first two generations in the littlest Higgs model with T parity (LHT) at the √s =14 TeV LHC up to the QCD next-to-leading order (NLO) including the subsequent decays of the T-odd mirror quarks. The uncertainties from the factorization/renormalization scale and parton distribution functions are discussed. Our numerical results show that the parton distribution function uncertainty of the NLO QCD corrected cross section for the same-sign T-odd mirror quark pair production of the first two generations is comparable with the scale uncertainty, and the combined uncertainty at the QCD NLO is much smaller than that at the LO with the factorization/renormalization scale μ in the range of [μ0/4,4μ0]. We also study the dependence of the total cross section on the LHT parameters, and provide the transverse momentum, rapidity, invariant mass and HT distributions of final products.

  13. The proton FL dipole approximation in the KMR and the MRW unintegrated parton distribution functions frameworks

    NASA Astrophysics Data System (ADS)

    Modarres, M.; Masouminia, M. R.; Hosseinkhani, H.; Olanj, N.

    2016-01-01

    In the spirit of performing a complete phenomenological investigation of the merits of Kimber-Martin-Ryskin (KMR) and Martin-Ryskin-Watt (MRW) unintegrated parton distribution functions (UPDF), we have computed the longitudinal structure function of the proton, FL (x, Q2), from the so-called dipole approximation, using the LO and the NLO-UPDF, prepared in the respective frameworks. The preparation process utilizes the PDF of Martin et al., MSTW2008-LO and MSTW2008-NLO, as the inputs. Afterwards, the numerical results are undergone a series of comparisons against the exact kt-factorization and the kt-approximate results, derived from the work of Golec-Biernat and Stasto, against each other and the experimental data from ZEUS and H1 Collaborations at HERA. Interestingly, our results show a much better agreement with the exact kt-factorization, compared to the kt-approximate outcome. In addition, our results are completely consistent with those prepared from embedding the KMR and MRW UPDF directly into the kt-factorization framework. One may point out that the FL, prepared from the KMR UPDF shows a better agreement with the exact kt-factorization. This is despite the fact that the MRW formalism employs a better theoretical description of the DGLAP evolution equation and has an NLO expansion. Such unexpected consequence appears, due to the different implementation of the angular ordering constraint in the KMR approach, which automatically includes the resummation of ln ⁡ (1 / x), BFKL logarithms, in the LO-DGLAP evolution equation.

  14. Investigation of gamma radiation effect on chemical properties and surface morphology of some nonlinear optical (NLO) single crystals

    NASA Astrophysics Data System (ADS)

    Ahlam, M. A.; Ravishankar, M. N.; Vijayan, N.; Govindaraj, G.; Siddaramaiah; Gnana Prakash, A. P.

    2012-05-01

    The effect of Co-60 gamma irradiation on L-alanine cadmium chloride (LACC), L-alanine doped potassium dihydrogen orthophosphate (KDP) and L-arginine doped KDP nonlinear optical (NLO) single crystals were studied in doses ranging from 100 krad to 6 Mrad. The crystals were grown by slow evaporation method at room temperature. The effects of gamma irradiation on the chemical, surface morphology, DC electrical conductivity, thermal and mechanical properties of the grown crystals have been studied. The functional groups of unirradiated and irradiated crystals have been identified and confirmed by Fourier transform infrared (FTIR) studies. Scanning electron microscopy (SEM) of irradiated crystals shows some morphological changes in the crystals. The dc conductivity of LACC and L-alanine doped KDP crystals were found to increase with increase in radiation dose whereas in case of L-arginine doped KDP crystals, the dc conductivity was found to decrease with increase in radiation dose. Differential scanning calorimetry (DSC) thermograms reveals that there is no significant change in the melting point of the crystals after irradiation and the crystals does not decompose as a result of irradiation. The mechanical behavior of both unirradiated and irradiated crystals is explained with the indentation effects using Vicker's microhardness tester. The Vicker's hardness number HV and Mayer's index 'n' has been estimated and confirms that LACC belong to the hard materials.

  15. NBO, conformational, NLO, HOMO-LUMO, NMR and electronic spectral study on 1-phenyl-1-propanol by quantum computational methods.

    PubMed

    Xavier, S; Periandy, S; Ramalingam, S

    2015-02-25

    In this study, FT-IR, FT-Raman, NMR and UV spectra of 1-phenyl-1-propanol, an intermediate of anti-depressant drug fluoxetine, has been investigated. The theoretical vibrational frequencies and optimized geometric parameters have been calculated by using HF and density functional theory with the hybrid methods B3LYP, B3PW91 and 6-311+G(d,p)/6-311++G(d,p) basis sets. The theoretical vibrational frequencies have been found in good agreement with the corresponding experimental data. (1)H and (13)C NMR spectra were recorded and chemical shifts of the molecule were compared to TMS by using the Gauge-Independent Atomic Orbital (GIAO) method. A study on the electronic and optical properties, absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies are performed using HF and DFT methods. The thermodynamic properties (heat capacity, entropy and enthalpy) at different temperatures are also calculated. NBO analysis is carried out to picture the charge transfer between the localized bonds and lone pairs. The local reactivity of the molecule has been studied using the Fukui function. NLO properties related to polarizability and hyperpolarizability are also discussed. PMID:25228039

  16. Assessment of conformational, spectral, antimicrobial activity, chemical reactivity and NLO application of Pyrrole-2,5-dicarboxaldehyde bis(oxaloyldihydrazone)

    NASA Astrophysics Data System (ADS)

    Rawat, Poonam; Singh, R. N.

    2015-04-01

    An orange colored pyrrole dihydrazone: Pyrrole-2,5-dicarboxaldehyde bis(oxaloyldihydrazone) (PDBO) has been synthesized by reaction of oxalic acid dihydrazide with 2,5 diformyl-1H-pyrrole and has been characterized by spectroscopic analysis (1H, 13C NMR, UV-visible, FT-IR and DART Mass). The properties of the compound has been evaluated using B3LYP functional and 6-31G(d,p)/6-311+G(d,p) basis set. The symmetric (3319, 3320 cm-1) and asymmetric (3389, 3382 cm-1) stretching wave number confirm free NH2 groups in PDBO. NBO analysis shows, inter/intra molecular interactions within the molecule. Topological parameters have been analyzed by QTAIM theory and provide the existence of intramolecular hydrogen bonding (N-H⋯O). The local reactivity descriptors analyses determine the reactive sites within molecule. The calculated first hyperpolarizability value (β0 = 23.83 × 10-30 esu) of pyrrole dihydrazone shows its suitability for non-linear optical (NLO) response. The preliminary bioassay suggested that the PDBO exhibits relatively good antibacterial and fungicidal activity against Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, Streptococcus pyogenes, Candida albicans, Aspergillus niger. The local reactivity descriptors - Fukui functions (fk+, fk-), local softnesses (sk+, sk-) and electrophilicity indices (ωk+, ωk-) analyses have been used to determine the reactive sites within molecule.

  17. Assessment of conformational, spectral, antimicrobial activity, chemical reactivity and NLO application of Pyrrole-2,5-dicarboxaldehyde bis(oxaloyldihydrazone).

    PubMed

    Rawat, Poonam; Singh, R N

    2015-04-01

    An orange colored pyrrole dihydrazone: Pyrrole-2,5-dicarboxaldehyde bis(oxaloyldihydrazone) (PDBO) has been synthesized by reaction of oxalic acid dihydrazide with 2,5 diformyl-1H-pyrrole and has been characterized by spectroscopic analysis (1H, 13C NMR, UV-visible, FT-IR and DART Mass). The properties of the compound has been evaluated using B3LYP functional and 6-31G(d,p)/6-311+G(d,p) basis set. The symmetric (3319, 3320 cm(-1)) and asymmetric (3389, 3382 cm(-1)) stretching wave number confirm free NH2 groups in PDBO. NBO analysis shows, inter/intra molecular interactions within the molecule. Topological parameters have been analyzed by QTAIM theory and provide the existence of intramolecular hydrogen bonding (N-H⋯O). The local reactivity descriptors analyses determine the reactive sites within molecule. The calculated first hyperpolarizability value (β0=23.83×10(-30) esu) of pyrrole dihydrazone shows its suitability for non-linear optical (NLO) response. The preliminary bioassay suggested that the PDBO exhibits relatively good antibacterial and fungicidal activity against Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, Streptococcus pyogenes, Candida albicans, Aspergillus niger. The local reactivity descriptors--Fukui functions (fk+, fk-), local softnesses (sk+, sk-) and electrophilicity indices (ωk+, ωk-) analyses have been used to determine the reactive sites within molecule. PMID:25615679

  18. NBO, conformational, NLO, HOMO-LUMO, NMR and electronic spectral study on 1-phenyl-1-propanol by quantum computational methods

    NASA Astrophysics Data System (ADS)

    Xavier, S.; Periandy, S.; Ramalingam, S.

    2015-02-01

    In this study, FT-IR, FT-Raman, NMR and UV spectra of 1-phenyl-1-propanol, an intermediate of anti-depressant drug fluoxetine, has been investigated. The theoretical vibrational frequencies and optimized geometric parameters have been calculated by using HF and density functional theory with the hybrid methods B3LYP, B3PW91 and 6-311+G(d,p)/6-311++G(d,p) basis sets. The theoretical vibrational frequencies have been found in good agreement with the corresponding experimental data. 1H and 13C NMR spectra were recorded and chemical shifts of the molecule were compared to TMS by using the Gauge-Independent Atomic Orbital (GIAO) method. A study on the electronic and optical properties, absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies are performed using HF and DFT methods. The thermodynamic properties (heat capacity, entropy and enthalpy) at different temperatures are also calculated. NBO analysis is carried out to picture the charge transfer between the localized bonds and lone pairs. The local reactivity of the molecule has been studied using the Fukui function. NLO properties related to polarizability and hyperpolarizability are also discussed.

  19. Fabrication and optical testing of hybrid SiO2: azo-polymer based planar waveguides for NLO/SHG laser emission

    NASA Astrophysics Data System (ADS)

    Torres-Zúñiga, V.; Morales-Saavedra, O. G.; Pérez-Martínez, A. L.

    2015-01-01

    Predesigned push-pull azo-dye polymers were homogeneously dispersed within a SiO2 sol-gel matrix synthesized via the sonogel (SG) route. High-quality spin-coated films were obtained with these hybrid structures in the liquid sol-phase. The spectroscopic UV- Vis analyses reveal the appropriate insertion of these organic compounds within the highly pure SG-environment whereas the thermal (DSC) analysis and photoacoustic measurements evidence the thermomechanical stability of the amorphous hybrid layers. As the optical attenuation, refractive index and film thickness values of the obtained films are adequate for opto-electronic applications; these hybrid films were implemented to fabricate optical waveguiding prototypes. In this sense, functional planar waveguides were fabricated for nonlinear optical (NLO) applications after performing a molecular ordering via a corona DC-poling procedure in order to achieve a macroscopic polar order (ferroelectric and noncentrosymmetric arrangement of the organic chromophores). The poled films were then able to exhibit stable NLO-waveguiding effects as excited with a Nd:YAG laser system in order to generate second harmonic waves travelling within the planar layer.

  20. Precise Higgs-background predictions: merging NLO QCD and squared quark-loop corrections to four-lepton + 0,1 jet production

    NASA Astrophysics Data System (ADS)

    Cascioli, F.; Höche, S.; Krauss, F.; Maierhöfer, P.; Pozzorini, S.; Siegert, F.

    2014-01-01

    We present precise predictions for four-lepton plus jets production at the LHC obtained within the fully automated S herpa + O penL oops framework. Off-shell intermediate vector bosons and related interferences are consistently included using the complex-mass scheme. Four-lepton plus 0- and 1-jet final states are described at NLO accuracy, and the precision of the simulation is further increased by squared quark-loop NNLO contributions in the gg → 4 ℓ, gg → 4 ℓ + g, g q → 4 ℓ + q, and → 4 ℓ + g channels. These NLO and NNLO contributions are matched to the S herpa parton shower, and the 0- and 1-jet final states are consistently merged using the M eps@N lo technique. Thanks to Sudakov resummation, the parton shower provides improved predictions and uncertainty estimates for exclusive observables. This is important when jet vetoes or jet bins are used to separate four-lepton final states arising from Higgs decays, diboson production, and top-pair production. Detailed predictions are presented for the Atlas and C ms H → WW* analyses at 8 TeV in the 0- and 1-jet bins. Assessing renormalisation-, factorisation- and resummationscale uncertainties, which reflect also unknown subleading Sudakov logarithms in jet bins, we find that residual perturbative uncertainties are as small as a few percent.

  1. Strong Infrared NLO Tellurides with Multifunction: CsX(II)4In5Te12 (X(II) = Mn, Zn, Cd).

    PubMed

    Lin, Hua; Liu, Yi; Zhou, Liu-Jiang; Zhao, Hua-Jun; Chen, Ling

    2016-05-01

    Chalcogenides are the most promising mid- and far-infrared materials for nonlinear optical (NLO) applications. Yet, most of them are sulfides and selenides, and tellurides are still rare. Herein, we report three new KCd4Ga5S12-structure type NLO-active tellurides, CsX(II)4In5Te12 (X(II) = Mn, Zn, Cd), synthesized by solid-state reactions. The structure features a 3D diamond-like framework constructed by vertex-sharing asymmetric MTe4 tetrahedra that are stacked along the c-axis. CsCd4In5Te12 exhibits the strongest powder second-harmonic generation (SHG) intensity at 2050 nm (0.61 eV) among tellurides to date, 9 × benchmark AgGaS2 in the range of 46-74 μm particle size. The primary studies reveal the 1.42 eV direct band gap and high absorption coefficient in the visible spectral region for CsCd4In5Te12, suggesting it is a new potential solar cell absorber material. In addition, CsMn4In5Te12 also displays a spin-canted antiferromagnetic property below 50 K. PMID:27070041

  2. Double Parton Fragmentation Function and its Evolution in Quarkonium Production

    NASA Astrophysics Data System (ADS)

    Kang, Zhong-Bo

    2014-01-01

    We summarize the results of a recent study on a new perturbative QCD factorization formalism for the production of heavy quarkonia of large transverse momentum pT at collider energies. Such a new factorization formalism includes both the leading power (LP) and next-to-leading power (NLP) contributions to the cross section in the mQ2/p_T^2 expansion for heavy quark mass mQ. For the NLP contribution, the so-called double parton fragmentation functions are involved, whose evolution equations have been derived. We estimate fragmentation functions in the non-relativistic QCD formalism, and found that their contribution reproduce the bulk of the large enhancement found in explicit NLO calculations in the color singlet model. Heavy quarkonia produced from NLP channels prefer longitudinal polarization, in contrast to the single parton fragmentation function. This might shed some light on the heavy quarkonium polarization puzzle.

  3. Assessment of long-range corrected and conventional DFT functional for the prediction of second - Order NLO properties and other molecular properties of N-(2-cyanoethyl)-N-butylaniline - A vibrational spectroscopy study

    NASA Astrophysics Data System (ADS)

    Anitha, K.; Balachandran, V.

    2015-07-01

    Vibrational spectral analysis and quantum chemical computations based on density functional theory have been performed on the N-(2-cyanoethyl)-N-butylaniline. The geometry, structural properties, intermolecular hydrogen bond, and harmonic vibrational frequencies of the title molecule have been investigated with the help of DFT (B3LYP) and LC-DFT (CAM-B3LYP) method. Molecular electrostatic potential (MEP) have been performed. The various intramolecular interactions have been exposed by natural bond orbital analysis. The distribution of atomic charges and bending of natural hybrid orbitals also reflect the presence of intramolecular hydrogen bonding. Global reactivity and local reactivity descriptors of the title molecule have been calculated. The analysis of the electron density of HOMO and LUMO gives an idea of the delocalization and low value of energy gap indicated the electron transport in the molecule and thereby NLO activity. The effect of solvent on second-order NLO properties has been studied using polarized continuum model (PCM) in the tetrahydrofuran (THF) solution. The solvent leads to a slight enhancement of the NLO responses for the studied complexes relevant to their NLO responses in gas phase. The electronic absorption spectra were investigated by the TDDFT methods. The frequency-dependent first hyperpolarizabilities of the N-(2-cyanoethyl)-N-butylaniline were also evaluated. The 1H and 13C NMR chemical shifts have been calculated by gauge-indepedent atomic orbital (GIAO) method with B3LYP/6-311++G(d, p) approach.

  4. Ultrahigh energy neutrinos and nonlinear QCD dynamics

    SciTech Connect

    Machado, Magno V.T.

    2004-09-01

    The ultrahigh energy neutrino-nucleon cross sections are computed taking into account different phenomenological implementations of the nonlinear QCD dynamics. Based on the color dipole framework, the results for the saturation model supplemented by the Dokshitzer-Gribov-Lipatov-Altarelli-Parisi (DGLAP) evolution as well as for the Balitskii-Fadin-Kuraev-Lipatov (BFKL) formalism in the geometric scaling regime are presented. They are contrasted with recent calculations using next-to-leading order DGLAP and unified BFKL-DGLAP formalisms.

  5. Investigations on structural, optical, dielectric, laser damage threshold and NLO properties of 2-amino-5-nitropyridinium p-tolunesulfonate (2A5NPT) single crystal

    NASA Astrophysics Data System (ADS)

    Pandian, Muthu Senthil; Sivasubramani, V.; Ramasamy, P.

    2016-05-01

    The highly efficient organic nonlinear optical (NLO) 2-amino-5-nitropyridinium p-tolunesulfonate single crystals have been grown by conventional slow evaporation technique using Millipore water as a solvent in the period of 60 days. The single crystal XRD confirms the unit cell parameters of the grown crystal. The morphology of the grown crystal was analyzed using Bruker-Kappa APEXII single crystal instrument and their planes are identified. The optical transmittance range and the cut-off wavelength are recorded using UV-Visible NIR characterization. The laser damage threshold (LDT) studies were carried out using Nd:YAG laser and LDT value was found to be 3.7 GW/cm2. The dielectric constant and dielectric loss of 2A5NPT single crystals were measured. The SHG efficiency was tested by powder Kurtz-Perry technique and the SHG efficiency is 15 times greater than that of standard KDP material.

  6. Growth and characterization studies of an efficient semiorganic NLO single crystal: 2-Amino 5-nitropyridinium sulfamate (2A5NPS) by assembled temperature reduction (ATR) method

    NASA Astrophysics Data System (ADS)

    Ambrose Rajkumar, M.; Stanly John Xavier, S.; Anbarasu, S.; Devarajan, Prem Anand

    2016-05-01

    Semiorganic crystals of 2-amino 5-nitropyridinium sulfamate (2A5NPS) were grown by slow evaporation and slow cooling method. A asymmetric grown crystal was subjected to single crystal X-ray diffraction and X-ray powder diffraction by using Bruker Kappa APEX11 CCD diffractometer and Philips analytical powder X-ray diffractometer respectively. Vibrational frequency of 1:1 equimolar ratio single crystals of 2-amino 5-nitropyridinium sulfamate (2A5NPS) was measured using FTIR and thermal stability of the grown crystal of 2-amino 5-nitropyridinium sulfamate (2A5NPS) was also measured. Optical properties of the grown crystal and NLO test were also carried out.

  7. (2-Azoniaethyl)guanidinium dichloride - A promising phase-matchable NLO material employing a simple hydrogen bond acceptor in its structure

    NASA Astrophysics Data System (ADS)

    Matulková, Irena; Solařová, Hana; Štěpnička, Petr; Císařová, Ivana; Janda, Tomáš; Němec, Petr; Němec, Ivan

    2015-04-01

    (2-Azoniaethyl)guanidinium dichloride (AEGCl), a salt of a functional guanidine derivative, was prepared and characterised by single-crystal and powder X-ray diffraction analysis, elemental analysis and by NMR, UV-Vis and vibrational spectroscopy. The crystal structure of AEGCl, which crystallises with the symmetry of the chiral space group P21, is built up via simple and multicentred Nsbnd H⋯Cl hydrogen bonds and further supported by Csbnd H⋯Cl contacts. The compound is thermally robust and exhibits promising NLO properties with powder SHG efficiency better than potassium dihydrogen phosphate. In contrast, (2-azoniaethyl)guanidinium salts with inorganic oxoanions such as (2-azoniaethyl)guanidinium dinitrate and diperchlorate, synthesised for a comparison, form centrosymmetric crystal assemblies having several structurally independent "molecules" in their structures.

  8. FTS evolution

    NASA Technical Reports Server (NTRS)

    Provost, David E.

    1990-01-01

    Viewgraphs on flight telerobotic servicer evolution are presented. Topics covered include: paths for FTS evolution; frequently performed actions; primary task states; EPS radiator panel installation; generic task definitions; path planning; non-contact alignment; contact planning and control; and human operator interface.

  9. Teaching Evolution

    ERIC Educational Resources Information Center

    Bryner, Jeanna

    2005-01-01

    Eighty years after the famous 1925 Scopes "monkey trial," which tested a teacher's right to discuss the theory of evolution in the classroom, evolution--and its most recent counterview, called "intelligent design"--are in the headlines again, and just about everyone seems to have an opinion. This past July, President Bush weighed in, telling…

  10. Stellar evolution.

    NASA Technical Reports Server (NTRS)

    Chiu, H.-Y. (Editor); Muriel, A.

    1972-01-01

    Aspects of normal stellar evolution are discussed together with evolution near the main sequence, stellar evolution from main sequence to white dwarf or carbon ignition, the structure of massive main-sequence stars, and problems of stellar stability and stellar pulsation. Other subjects considered include variable stars, white dwarfs, close binaries, novae, early supernova luminosity, neutron stars, the photometry of field horizontal-branch stars, and stellar opacity. Transport mechanisms in stars are examined together with thermonuclear reactions and nucleosynthesis, the instability problem in nuclear burning shells, stellar coalescence, and intense magnetic fields in astrophysics. Individual items are announced in this issue.

  11. Novel synthetic ester of Brassicasterol, DFT investigation including NBO, NLO response, reactivity descriptor and its intramolecular interactions analyzed by AIM theory

    NASA Astrophysics Data System (ADS)

    Sethi, Arun; Prakash, Rohit

    2015-03-01

    In the present work, Brassicasterol (compound 1) isolated from Allamanda Violacea reacted with the well known NSAID ibuprofen by Steglich esterification yielding a novel steroidal ester, 3β-(2-(4-isobutyl phenyl) propionoxy) 24 methyl cholest-5, 22-dien (compound 2). Identity of synthetic derivative (compound 2) was done with the help of modern spectroscopic techniques like, 1H NMR, IR and UV as well as mass spectrometry. Molecular geometry and vibrational frequencies of compound 2 were calculated using density functional method (DFT/B3LYP) and 6-31(d,p) basis set. NMR chemical shifts of the compound were calculated with GIAO method. Electronic properties such as HOMO-LUMO energies were measured with the help of time dependent DFT method. Natural bond orbital (NBO) analysis was carried out to study hyperconjugative interactions. Non linear optical (NLO) response of compound 2 was also evaluated. Molecular electrostatic potential (MEP) surface has been used to indicate nucleophilic and electrophilic sites. Global reactivity descriptors of compound 1 and 2 were also calculated. Intramolecular interactions were analyzed using Atoms in molecule (AIM) theory.

  12. Molecular structure, vibrational spectra, NLO and MEP analysis of bis[2-hydroxy-кO-N-(2-pyridyl)-1-naphthaldiminato-кN]zinc(II)

    NASA Astrophysics Data System (ADS)

    Tanak, Hasan; Toy, Mehmet

    2013-11-01

    The molecular geometry and vibrational frequencies of bis[2-hydroxy-кO-N-(2-pyridyl)-1-naphthaldiminato-кN]zinc(II) in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-311G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The energetic and atomic charge behavior of the title compound in solvent media has been examined by applying the Onsager and the polarizable continuum model. To investigate second order nonlinear optical properties of the title compound, the electric dipole (μ), linear polarizability (α) and first-order hyperpolarizability (β) were computed using the density functional B3LYP and CAM-B3LYP methods with the 6-31+G(d) basis set. According to our calculations, the title compound exhibits nonzero (β) value revealing second order NLO behavior. In addition, DFT calculations of the title compound, molecular electrostatic potential (MEP), frontier molecular orbitals, and thermodynamic properties were performed at B3LYP/6-311G(d,p) level of theory.

  13. Molecular conformational analysis, vibrational spectra, NBO, NLO analysis and molecular docking study of bis[(E)-anthranyl-9-acrylic]anhydride based on density functional theory calculations.

    PubMed

    Mary, Y Sheena; Panicker, C Yohannan; Thiemann, Thies; Al-Azani, Mariam; Al-Saadi, Abdulaziz A; Van Alsenoy, C; Raju, K; War, Javeed Ahmad; Srivastava, S K

    2015-12-01

    FT-IR and FT-Raman spectra of bis[(E)-anthranyl-9-acrylic]anhydride were recorded and analyzed. The conformational behavior is also investigated. The vibrational wave numbers were calculated using density functional theory (DFT) quantum chemical calculations. The data obtained from wave number calculations are used to assign vibrational bands obtained in Infrared and Raman spectra. Potential energy distribution was done using GAR2PED program. The geometrical parameters are compared with related structures. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using Natural Bonding Orbital (NBO) analysis. The Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) analysis are used to determine the charge transfer within the molecule. Molecular Electrostatic Potential (MEP) was performed by the DFT method. The calculated first hyperpolarizability of the title compound is comparable with the reported values of similar derivatives and is 4.23 times that of the standard nonlinear optical (NLO) material urea and the title compound and its derivatives are an attractive object for future studies of nonlinear optical properties. To evaluate the in silico antitumor activity of the title compound molecular docking studies were carried out against protein Bcl-xL. The (1)H-NMR spectrum is also reported. PMID:26143327

  14. Structure, crystal growth, optical and mechanical studies of poly bis (thiourea) silver (I) nitrate single crystal: A new semi organic NLO material

    NASA Astrophysics Data System (ADS)

    Sivakumar, N.; Kanagathara, N.; Varghese, B.; Bhagavannarayana, G.; Gunasekaran, S.; Anbalagan, G.

    2014-01-01

    A new semi organic non linear optical polymeric crystal, bis (thiourea) silver (I) nitrate (TuAgN) with dimension 8 × 7 × 1.5 mm3 has been successfully grown from aqueous solution by slow evaporation solution technique. Single crystal X-ray diffraction study reveals that the crystal belongs to orthorhombic system with non centrosymmetric space group C2221. The crystalline perfection of the crystal was analyzed by high resolution X-ray diffraction (HRXRD) rocking curve measurements. Functional groups present in the crystal were analyzed qualitatively by infrared and Confocal Raman spectral analysis. Effects due to coordination of thiourea with metal ions were also discussed. Optical absorption study on TuAgN crystal shows the minimum absorption in the entire UV-Vis region and the lower cut off wavelength of TuAgN is found to be 318 nm. Thermal analysis shows that the material is thermally stable up to 180 °C. The mechanical strength and its parameters of the grown crystal were estimated by Vicker's microhardness test. The second harmonic generation (SHG) efficiency of the crystal was measured by Kurtz's powder technique infers that the crystal has nonlinear optical (NLO) efficiency 0.85 times that of KDP.

  15. Molecular structure, vibrational spectra, NLO and MEP analysis of bis[2-hydroxy-кO-N-(2-pyridyl)-1-naphthaldiminato-кN]zinc(II).

    PubMed

    Tanak, Hasan; Toy, Mehmet

    2013-11-01

    The molecular geometry and vibrational frequencies of bis[2-hydroxy-кO-N-(2-pyridyl)-1-naphthaldiminato-кN]zinc(II) in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-311G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The energetic and atomic charge behavior of the title compound in solvent media has been examined by applying the Onsager and the polarizable continuum model. To investigate second order nonlinear optical properties of the title compound, the electric dipole (μ), linear polarizability (α) and first-order hyperpolarizability (β) were computed using the density functional B3LYP and CAM-B3LYP methods with the 6-31+G(d) basis set. According to our calculations, the title compound exhibits nonzero (β) value revealing second order NLO behavior. In addition, DFT calculations of the title compound, molecular electrostatic potential (MEP), frontier molecular orbitals, and thermodynamic properties were performed at B3LYP/6-311G(d,p) level of theory. PMID:23832222

  16. Design, synthesis and excellent third-order NLO properties of two new polyoxometalates constructed from Keggin polyanions bonded by a solvent molecule.

    PubMed

    Miao, Hao; Dong, Yayu; Chen, Ziwang; He, Xingxiang; Hu, Gonghao; Xu, Yan

    2016-08-01

    Two new monosubstituted Keggin structural polyoxometalates [H5PMo11O39Zn(C5H5N)]·(C5H5N)5·H2O (1) and [H5PW11O39Co(C5H5N)]·(C5H5N)2·(C6H8N)2·1.5CH3OH (2) have been successfully synthesized under hydrothermal conditions. Structural analysis indicates that the polyoxoanion of compound 1 is a solvent molecule-bonded zinc-monosubstituted Keggin structural cluster, [PMo11O39Zn(C5H5N)](5-), while the polyoxoanion of compound 2 is a cobalt-monosubstituted phosphotungstate polyanion bonded with one pendant pyridine molecule. Both 1 and 2 show 3D supramolecular interpenetrating structures constructed of inorganic polyanion layers and organic layers. Very interestingly, compounds 1 and 2 exhibit excellent third-order NLO properties, and the TPA cross section σ of 1 and 2 is 2571.3 GM and 2876.3 GM, respectively. PMID:27453327

  17. Security Evolution.

    ERIC Educational Resources Information Center

    De Patta, Joe

    2003-01-01

    Examines how to evaluate school security, begin making schools safe, secure schools without turning them into fortresses, and secure schools easily and affordably; the evolution of security systems into information technology systems; using schools' high-speed network lines; how one specific security system was developed; pros and cons of the…

  18. Art & Evolution

    ERIC Educational Resources Information Center

    Terry, Mark

    2005-01-01

    In this article, the author presents a two-week evolution unit for his biology class. He uses Maria Sybilla Merian (1647-1717) as an example of an Enlightenment mind at work--in this case a woman recognized as one of the great artists and natural scientists of her time. Her representations of butterflies, caterpillars and their pupae, and the…

  19. Evolution of nonlinear optical properties: from gold atomic clusters to plasmonic nanocrystals.

    PubMed

    Philip, Reji; Chantharasupawong, Panit; Qian, Huifeng; Jin, Rongchao; Thomas, Jayan

    2012-09-12

    Atomic clusters of metals are an emerging class of extremely interesting materials occupying the intermediate size regime between atoms and nanoparticles. Here we report the nonlinear optical (NLO) characteristics of ultrasmall, atomically precise clusters of gold, which are smaller than the critical size for electronic energy quantization (∼2 nm). Our studies reveal remarkable features of the distinct evolution of the optical nonlinearity as the clusters progress in size from the nonplasmonic regime to the plasmonic regime. We ascertain that the smallest atomic clusters do not show saturable absorption at the surface plasmon wavelength of larger gold nanocrystals (>2 nm). Consequently, the third-order optical nonlinearity in these ultrasmall gold clusters exhibits a significantly lower threshold for optical power limiting. This limiting efficiency, which is superior to that of plasmonic nanocrystals, is highly beneficial for optical limiting applications. PMID:22845756

  20. Laplace method for the evolution of the fragmentation function of Bc mesons

    NASA Astrophysics Data System (ADS)

    Boroun, G. R.; Zarrin, S.; Dadfar, S.

    2016-09-01

    In high-energy processes, the predominant mechanism for b bar c bound states is the production of a high-energy b bar or c quark, which fragments into the b bar c state. An approximate approach for the evolution of the fragmentation functions for the production of the S-wave states of Bc and Bc* is presented using Laplace transform technique in the leading order (LO) and next-to-leading order (NLO) analyses. The cross sections, as a function of the transverse momentum for the direct hadro-production b bar (c) →Bc and b bar (c) →Bc* based on the nonrelativistic quantum chromodynamics (QCD) factorization, are determined and compared with the Large Hadron Collider (LHC) and Tevatron data at the 1S-wave state.

  1. The approximation method for calculation of the exponents of the gluon distribution, λ g , and the structure function, λ S ,at low x

    NASA Astrophysics Data System (ADS)

    Boroun, G. R.; Rezaie, B.

    2008-06-01

    We present a set of formulas using the solution of the QCD Dokshitzer-Gribov-Lipatov-Altarelli-Parisi (DGLAP) evolution equation to extract of the exponents of the gluon distribution, λ g , and structure function, λ S , from the Regge-like behavior at low x. The exponents are found to be independent of x and to increase linearly with ln Q 2 and are compared with the most data from the H1 Collaboration. We also calculated the structure function F 2( x,Q 2) and the gluon distribution G( x,Q 2) at low x assuming the Regge-like behavior of the gluon distribution function at this limit and compared them with an NLO-QCD fit to theH1 data, two-Pomeron fit, multipole Pomeron exchange fit, and MRST (A.D. Martin, R.G. Roberts, W.J. Stirling, and R.S. Thorne), DL (A. Donnachie and P.V. Landshoff), and NLO GRV (M. Glük, E. Reya, and A. Vogt) fit results.

  2. Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation and NLO, HOMO-LUMO, NBO analysis of organic 2,4,5-trichloroaniline.

    PubMed

    Govindarajan, M; Karabacak, M; Periandy, S; Tanuja, D

    2012-11-01

    In this work, the experimental and theoretical study on the molecular structure and vibrational spectra of 2,4,5-trichloroaniline (C(6)H(4)NCl(3), abbreviated as 2,4,5-TClA) were studied. The FT-IR and FT-Raman spectra were recorded. The molecular geometry and vibrational frequencies in the ground state were calculated by using the Hartree-Fock (HF) and density functional theory (DFT) methods (B3LYP) with 6-311++G(d,p) basis set. Comparison of the observed fundamental vibrational frequencies of 2,4,5-TClA with calculated results by HF and DFT indicates that B3LYP is superior to HF method for molecular vibrational problems. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title molecule have been constructed. A study on the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. Besides, molecular electrostatic potential (MEP) and thermodynamic properties were performed. The electric dipole moment (μ) and the first hyperpolarizability (β) values of the investigated molecule were computed using ab initio quantum mechanical calculations. The calculated results also show that the 2,4,5-TClA molecule may have microscopic nonlinear optical (NLO) behavior with non-zero values. Mulliken atomic charges of 2,4,5-TClA was calculated and compared with aniline and chlorobenzene molecules. The (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. PMID:22765942

  3. FTIR, FT-RAMAN, NMR, spectra, normal co-ordinate analysis, NBO, NLO and DFT calculation of N,N-diethyl-4-methylpiperazine-1-carboxamide molecule

    NASA Astrophysics Data System (ADS)

    Muthu, S.; Elamurugu Porchelvi, E.

    2013-11-01

    The Fourier Transform Infrared (FT-IR) and FT-Raman of N,N-diethyl-4-methylpiperazine-1-carboxamide (NND4MC) have been recorded and analyzed. The structure of the compound was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31G(d,p) and 6-311G(d,p) basis sets. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title molecule have been constructed. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that electron density (ED) in the σ* and π* antibonding orbitals and second order delocalization energies (E2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The electronic dipole moment (μD) and the first hyperpolarizability (βtot) values of the investigated molecule were computed using Density Functional Theory (DFT/B3LYP) with 6-31G(d,p) and 6-311G(d,p) basis sets. The calculated results also show that the NND4MC molecule may have microscopy nonlinear optical (NLO) behavior with non zero values. Mulliken atomic charges of NND4MC were calculated. The 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. The UV-Vis spectrum of the compound was recorded. The theoretical electronic absorption spectra have been calculated by using CIS, TD-DFT methods. A study on the electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MEP) were also performed.

  4. FTIR, FT-RAMAN, NMR, spectra, normal co-ordinate analysis, NBO, NLO and DFT calculation of N,N-diethyl-4-methylpiperazine-1-carboxamide molecule.

    PubMed

    Muthu, S; Elamurugu Porchelvi, E

    2013-11-01

    The Fourier Transform Infrared (FT-IR) and FT-Raman of N,N-diethyl-4-methylpiperazine-1-carboxamide (NND4MC) have been recorded and analyzed. The structure of the compound was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31G(d,p) and 6-311G(d,p) basis sets. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title molecule have been constructed. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that electron density (ED) in the σ(*) and π(*) antibonding orbitals and second order delocalization energies (E2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The electronic dipole moment (μD) and the first hyperpolarizability (βtot) values of the investigated molecule were computed using Density Functional Theory (DFT/B3LYP) with 6-31G(d,p) and 6-311G(d,p) basis sets. The calculated results also show that the NND4MC molecule may have microscopy nonlinear optical (NLO) behavior with non zero values. Mulliken atomic charges of NND4MC were calculated. The (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. The UV-Vis spectrum of the compound was recorded. The theoretical electronic absorption spectra have been calculated by using CIS, TD-DFT methods. A study on the electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MEP) were also performed. PMID:23845985

  5. The spectroscopic (FT-IR, UV-vis), Fukui function, NLO, NBO, NPA and tautomerism effect analysis of (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile.

    PubMed

    Demircioğlu, Zeynep; Kaştaş, Çiğdem Albayrak; Büyükgüngör, Orhan

    2015-03-15

    A new o-hydroxy Schiff base, (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile was isolated and investigated by experimental and theoretical methodologies. The solid state molecular structure was determined by X-ray diffraction method. The vibrational spectral analysis was carried out by using FT-IR spectroscopy in the range of 4000-400cm(-)(1). Theoretical calculations were performed by density functional theory (DFT) method using 6-31G(d,p) basis set. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The UV-vis spectrum of the compound was recorded in the region 200-800 nm in several solvents and electronic properties such as excitation energies, and wavelengths were calculated by TD-DFT/B3LYP method. The most prominent transitions were corresponds to π→π∗. Hybrid density functional theory (DFT) was used to investigate the enol-imine and keto-amine tautomers of titled compound. The titled compound showed the preference of enol form, as supported by X-ray and spectroscopic analysis results. The geometric and molecular properties were compaired for both enol-imine and keto-amine forms. Additionally, geometry optimizations in solvent media were performed with the same level of theory by the integral equation formalism polarizable continuum (IEF-PCM). Stability of the molecule arises from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed using natural bond orbital (NBO) analysis. Mulliken population method and natural population analysis (NPA) have been studied. Also, condensed Fukui function and relative nucleophilicity indices calculated from charges obtained with orbital charge calculation methods (NPA). Molecular electrostatic potential (MEP) and non linear optical (NLO) properties are also examined. PMID:25579656

  6. Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation and NLO, HOMO-LUMO, NBO analysis of organic 2,4,5-trichloroaniline

    NASA Astrophysics Data System (ADS)

    Govindarajan, M.; Karabacak, M.; Periandy, S.; Tanuja, D.

    2012-11-01

    In this work, the experimental and theoretical study on the molecular structure and vibrational spectra of 2,4,5-trichloroaniline (C6H4NCl3, abbreviated as 2,4,5-TClA) were studied. The FT-IR and FT-Raman spectra were recorded. The molecular geometry and vibrational frequencies in the ground state were calculated by using the Hartree-Fock (HF) and density functional theory (DFT) methods (B3LYP) with 6-311++G(d,p) basis set. Comparison of the observed fundamental vibrational frequencies of 2,4,5-TClA with calculated results by HF and DFT indicates that B3LYP is superior to HF method for molecular vibrational problems. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title molecule have been constructed. A study on the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. Besides, molecular electrostatic potential (MEP) and thermodynamic properties were performed. The electric dipole moment (μ) and the first hyperpolarizability (β) values of the investigated molecule were computed using ab initio quantum mechanical calculations. The calculated results also show that the 2,4,5-TClA molecule may have microscopic nonlinear optical (NLO) behavior with non-zero values. Mulliken atomic charges of 2,4,5-TClA was calculated and compared with aniline and chlorobenzene molecules. The 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results.

  7. Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

    NASA Astrophysics Data System (ADS)

    Sinha, Leena; Karabacak, Mehmet; Narayan, V.; Cinar, Mehmet; Prasad, Onkar

    2013-05-01

    Gabapentin (GP), structurally related to the neurotransmitter GABA (gamma-aminobutyric acid), mimics the activity of GABA and is also widely used in neurology for the treatment of peripheral neuropathic pain. It exists in zwitterionic form in solid state. The present communication deals with the quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of GP using density functional (DFT/B3LYP) method with 6-311++G(d,p) basis set. In view of the fact that amino acids exist as zwitterions as well as in the neutral form depending on the environment (solvent, pH, etc.), molecular properties of both the zwitterionic and neutral form of GP have been analyzed. The fundamental vibrational wavenumbers as well as their intensities were calculated and compared with experimental FT-IR and FT-Raman spectra. The fundamental assignments were done on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The electric dipole moment, polarizability and the first hyperpolarizability values of the GP have been calculated at the same level of theory and basis set. The nonlinear optical (NLO) behavior of zwitterionic and neutral form has been compared. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. Ultraviolet-visible (UV-Vis) spectrum of the title molecule has also been calculated using TD-DFT method. The thermodynamic properties of both the zwitterionic and neutral form of GP at different temperatures have been calculated.

  8. The spectroscopic (FT-IR, UV-vis), Fukui function, NLO, NBO, NPA and tautomerism effect analysis of (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile

    NASA Astrophysics Data System (ADS)

    Demircioğlu, Zeynep; Albayrak Kaştaş, Çiğdem; Büyükgüngör, Orhan

    2015-03-01

    A new o-hydroxy Schiff base, (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile was isolated and investigated by experimental and theoretical methodologies. The solid state molecular structure was determined by X-ray diffraction method. The vibrational spectral analysis was carried out by using FT-IR spectroscopy in the range of 4000-400 cm-1. Theoretical calculations were performed by density functional theory (DFT) method using 6-31G(d,p) basis set. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The UV-vis spectrum of the compound was recorded in the region 200-800 nm in several solvents and electronic properties such as excitation energies, and wavelengths were calculated by TD-DFT/B3LYP method. The most prominent transitions were corresponds to π → π∗. Hybrid density functional theory (DFT) was used to investigate the enol-imine and keto-amine tautomers of titled compound. The titled compound showed the preference of enol form, as supported by X-ray and spectroscopic analysis results. The geometric and molecular properties were compaired for both enol-imine and keto-amine forms. Additionally, geometry optimizations in solvent media were performed with the same level of theory by the integral equation formalism polarizable continuum (IEF-PCM). Stability of the molecule arises from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed using natural bond orbital (NBO) analysis. Mulliken population method and natural population analysis (NPA) have been studied. Also, condensed Fukui function and relative nucleophilicity indices calculated from charges obtained with orbital charge calculation methods (NPA). Molecular electrostatic potential (MEP) and non linear optical (NLO) properties are also examined.

  9. Mitochondrial Evolution

    PubMed Central

    Gray, Michael W.

    2012-01-01

    Viewed through the lens of the genome it contains, the mitochondrion is of unquestioned bacterial ancestry, originating from within the bacterial phylum α-Proteobacteria (Alphaproteobacteria). Accordingly, the endosymbiont hypothesis—the idea that the mitochondrion evolved from a bacterial progenitor via symbiosis within an essentially eukaryotic host cell—has assumed the status of a theory. Yet mitochondrial genome evolution has taken radically different pathways in diverse eukaryotic lineages, and the organelle itself is increasingly viewed as a genetic and functional mosaic, with the bulk of the mitochondrial proteome having an evolutionary origin outside Alphaproteobacteria. New data continue to reshape our views regarding mitochondrial evolution, particularly raising the question of whether the mitochondrion originated after the eukaryotic cell arose, as assumed in the classical endosymbiont hypothesis, or whether this organelle had its beginning at the same time as the cell containing it. PMID:22952398

  10. Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid

    NASA Astrophysics Data System (ADS)

    Venkatesan, Perumal; Thamotharan, Subbiah; Ilangovan, Andivelu; Liang, Hongze; Sundius, Tom

    2016-01-01

    Nonlinear optical (NLO) activity of the compound (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid is investigated experimentally and theoretically using X-ray crystallography and quantum chemical calculations. The NLO activity is confirmed by both powder Second Harmonic Generation (SHG) experiment and first hyper polarizability calculation. The title compound displays 8 fold excess of SHG activity when compared with the standard compound KDP. The gas phase geometry optimization and vibrational frequencies calculations are performed using density functional theory (DFT) incorporated in B3LYP with 6-311G++(d,p) basis set. The title compound crystallizes in non-centrosymmetric space group P21. Moreover, the crystal structure is primarily stabilized through intramolecular N-H···O and O-H···O hydrogen bonds and intermolecular C-H···O and C-H···π interactions. These intermolecular interactions are analyzed and quantified using Hirshfeld surface analysis and PIXEL method. The detailed vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes.

  11. Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid.

    PubMed

    Venkatesan, Perumal; Thamotharan, Subbiah; Ilangovan, Andivelu; Liang, Hongze; Sundius, Tom

    2016-01-15

    Nonlinear optical (NLO) activity of the compound (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid is investigated experimentally and theoretically using X-ray crystallography and quantum chemical calculations. The NLO activity is confirmed by both powder Second Harmonic Generation (SHG) experiment and first hyper polarizability calculation. The title compound displays 8 fold excess of SHG activity when compared with the standard compound KDP. The gas phase geometry optimization and vibrational frequencies calculations are performed using density functional theory (DFT) incorporated in B3LYP with 6-311G++(d,p) basis set. The title compound crystallizes in non-centrosymmetric space group P21. Moreover, the crystal structure is primarily stabilized through intramolecular N-H···O and O-H···O hydrogen bonds and intermolecular C-H···O and C-H···π interactions. These intermolecular interactions are analyzed and quantified using Hirshfeld surface analysis and PIXEL method. The detailed vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes. PMID:26452098

  12. Insect evolution.

    PubMed

    Engel, Michael S

    2015-10-01

    It goes without saying that insects epitomize diversity, and with over a million documented species they stand out as one of the most remarkable lineages in the 3.5-billion-year history of life on earth (Figure 1). This reality is passé to even the layperson and is taken for granted in the same way none of us think much of our breathing as we go about our day, and yet insects are just as vital to our existence. Insects are simultaneously familiar and foreign to us, and while a small fraction are beloved or reviled, most are simply ignored. These inexorable evolutionary overachievers outnumber us all, their segmented body plan is remarkably labile, they combine a capacity for high rates of speciation with low levels of natural extinction, and their history of successes eclipses those of the more familiar ages of dinosaurs and mammals alike. It is their evolution - persisting over vast expanses of geological time and inextricably implicated in the diversification of other lineages - that stands as one of the most expansive subjects in biology. PMID:26439349

  13. Viral evolution

    PubMed Central

    Nasir, Arshan; Kim, Kyung Mo; Caetano-Anollés, Gustavo

    2012-01-01

    Explaining the origin of viruses remains an important challenge for evolutionary biology. Previous explanatory frameworks described viruses as founders of cellular life, as parasitic reductive products of ancient cellular organisms or as escapees of modern genomes. Each of these frameworks endow viruses with distinct molecular, cellular, dynamic and emergent properties that carry broad and important implications for many disciplines, including biology, ecology and epidemiology. In a recent genome-wide structural phylogenomic analysis, we have shown that large-to-medium-sized viruses coevolved with cellular ancestors and have chosen the evolutionary reductive route. Here we interpret these results and provide a parsimonious hypothesis for the origin of viruses that is supported by molecular data and objective evolutionary bioinformatic approaches. Results suggest two important phases in the evolution of viruses: (1) origin from primordial cells and coexistence with cellular ancestors, and (2) prolonged pressure of genome reduction and relatively late adaptation to the parasitic lifestyle once virions and diversified cellular life took over the planet. Under this evolutionary model, new viral lineages can evolve from existing cellular parasites and enhance the diversity of the world’s virosphere. PMID:23550145

  14. Syntheses, crystal structures, and NLO properties of the quaternary sulfides RE{sub 3}Sb{sub 0.33}SiS{sub 7} (RE=La, Pr)

    SciTech Connect

    Zhao, Hua-Jun

    2015-07-15

    Two quaternary sulfides RE{sub 3}Sb{sub 0.33}SiS{sub 7} (RE=La, Pr) have been prepared from stoichiometric mixtures of elements at 1223 K in an evacuated silica tube. They are the first examples of chalcogenides in the quaternary RE/Si/Sb/Q (RE=rare earth metal; Q=S, Se, Te) system. These two isostructural materials crystallize in the Ce{sub 3}Al{sub 1.67}S{sub 7} structure type in the hexagonal space group P6{sub 3}. Their structure features one-dimensional chains of face-sharing SbS{sub 6} octahedra running parallel to the c direction surrounded by the discrete SiS{sub 4} tetrahedra and RE cations. The La{sub 3}Sb{sub 0.33}SiS{sub 7} exhibits a SHG signal about 0.5 times that of the commercially used IR NLO material AgGaS{sub 2} at 2.05 μm laser. The optical gap of 1.92 eV for La{sub 3}Sb{sub 0.33}SiS{sub 7} was deduced from UV/Vis reflectance spectroscopy. - Graphical abstract: The RE{sub 3}Sb{sub 0.33}SiS{sub 7} (RE=La, Pr), crystalling in the Ce{sub 3}Al{sub 1.67}S{sub 7} structure type, have been prepared. The La{sub 3}Sb{sub 0.33}SiS{sub 7} exhibits a SHG signal about 0.5 times that of the IR NLO material AgGaS{sub 2}. - Highlights: • The RE{sub 3}Sb{sub 0.33}SiS{sub 7} (RE=La, Pr), crystalling in the Ce{sub 3}Al{sub 1.67}S{sub 7} structure type, have been prepared. • The La{sub 3}Sb{sub 0.33}SiS{sub 7} exhibits a SHG signal about 0.5 times that of the IR NLO material AgGaS{sub 2}. • The optical gap of 1.92 eV for La{sub 3}Sb{sub 0.33}SiS{sub 7} was deduced from UV/Vis reflectance spectroscopy.

  15. EMU evolution

    NASA Technical Reports Server (NTRS)

    Rouen, M.

    1991-01-01

    Evolution of Extravehicular Mobility Unit (EMU) technology is necessary to support the Extravehicular Activity (EVA) requirements of the Space Station Freedom Program and those of the Space Exploration Initiative (SEI). Key qualities supporting long-duration missions include technologies that are highly reliable, durable, minimize logistics requirements, and are in-flight maintainable and serviceable. While these qualities are common to SSF and SEI EVA, development paths will differ where specific mission requirements impose different constraints. Development of reusable, regenerative technologies is necessary to minimize the logistics penalties. Increased battery discharge/recharge cycle life and usable wet life, compact high current density fuel cells, reusable CO2 absorbing media, and thermal radiation coupled with venting heat rejection technologies are just some methods of reducing consumables. Development must strive for durable, reliable systems that are in-flight serviceable and maintainable, which are vital for missions where logistics capabilities are extremely constrained. Key areas include suit components (e.g., gloves, boots, and cooling garments), and life support hardware such as fans, pumps, instrumentation, and emergency O2 systems. Higher pressure suits will reduce EVA prebreathe requirements and pre-EVA operations overall. Many challenges of higher pressure suits have been addressed by on-going development. Emphasis on glove development is necessary to provide low fatigue, dexterous glove mobility at higher suit pressures. Minimum impact hooks and scars which support an advanced SSF EMU have been identified. These accommodations permit upgrades that support servicing of low volume, high pressure oxygen systems, and hydrogen technologies such as fuel cell, and venting hydrogen heat rejection systems.

  16. Ultrahigh energy neutrino-nucleon scattering and parton distributions at small x

    SciTech Connect

    Henley, Ernest M.; Jalilian-Marian, Jamal

    2006-05-01

    The cross section for ultrahigh energy neutrino-nucleon scattering is very sensitive to the parton distributions at very small values of Bjorken x (x{<=}10{sup -4}). We numerically investigate the effects of modifying the behavior of the gluon distribution function at very small x in the DGLAP evolution equation. We then use the Color Glass Condensate formalism to calculate the neutrino-nucleon cross section at ultrahigh energies and compare the result with those based on modification of DGLAP evolution equation.

  17. Combination of H1 and ZEUS Inclusive Deep Inelastic e{sup {+-}}p Scattering Cross Section Measurements and Extraction of the Proton Parton Density Functions using a NLO-QCD Fit

    SciTech Connect

    Radescu, Voica A.

    2009-03-23

    A new averaging method is used to combine previously published HERA-I data by the H1 and ZEUS Collaborations of neutral and charged current inclusive cross sections for e{sup {+-}}p scattering. The combination procedure takes into account the systematic error correlations in a coherent approach, leading to a significantly reduced overall cross section uncertainty. This precise combined HERA-I data set is then used as the sole input for a next-to-leading order (NLO) QCD parton distribution function (PDF) fit. The consistent treatment of systematic uncertainties in the combined data results in PDFs with greatly reduced experimental uncertainties compared to the separate analyses of the H1 and ZEUS experiments. Model uncertainties, including those arising from parametrisation dependence, are also carefully considered. The resulting HERAPDFs have impressive precision compared to the global fits.

  18. Evolution: Help for the Confused.

    ERIC Educational Resources Information Center

    Scheer, Bradley T.

    1979-01-01

    Written in response to an earlier article questioning certain aspects of evolution theory. Discusses ontogeny and phylogeny, the basis of evolution, chance or purpose in evolution, micro and macro-evolution, reversibility, and the evolution processes today. (MA)

  19. The nonsinglet spin-dependent structure function evolution by Laplace and characteristics methods

    NASA Astrophysics Data System (ADS)

    Boroun, G. R.; Zarrin, S.; Dadfar, S.

    2016-03-01

    We evaluate the non-singlet spin-dependent structure function g 1 NS at leading order (LO) and next-to-leading order (NLO) by using the Laplace-transform technique and method of characteristics and also obtain its first moment at NLO. The polarized non-singlet structure function results are compared with the data from HERMES (A. Airapetian et al., Phys. Rev. D 75, 012007 (2007)) and E143 (K. Abe et al. (E143 Collab.), Phys. Rev. D 58, 112003 (1998)) at LO and NLO analyses and the first-moment the result at NLO is compared with the result of the NLO GRSV2000 fit. Considering the solution, this method is valid at low- and large- x regions.

  20. Understanding Evolution: An Evolution Website for Teachers

    ERIC Educational Resources Information Center

    Scotchmoor, Judy; Janulaw, Al

    2005-01-01

    While many states are facing challenges to the teaching of evolution in their science classrooms, the University of California Museum of Paleontology, working with the National Center for Science Education, has developed a useful web-based resource for science teachers of all grade- and experience-levels. Understanding Evolution (UE) was developed…

  1. The Evolution of Design

    ERIC Educational Resources Information Center

    Stebbins, G. Ledyard

    1973-01-01

    Describes the basic logic behind the modern view of evolution theory. Despite gaps in fossil records, evidence is indicative of the origin of life from nonliving molecules and evolution of higher forms of life from simpler forms. (PS)

  2. Evolution and Probability.

    ERIC Educational Resources Information Center

    Bailey, David H.

    2000-01-01

    Some of the most impressive-sounding criticisms of the conventional theory of biological evolution involve probability. Presents a few examples of how probability should and should not be used in discussing evolution. (ASK)

  3. Oxygen and Biological Evolution.

    ERIC Educational Resources Information Center

    Baugh, Mark A.

    1990-01-01

    Discussed is the evolution of aerobic organisms from anaerobic organisms and the accompanying biochemistry that developed to motivate and enable this evolution. Uses of oxygen by aerobic organisms are described. (CW)

  4. Mistakes and Molecular Evolution.

    ERIC Educational Resources Information Center

    Trevors, J. T.

    1998-01-01

    Examines the role mistakes play in the molecular evolution of bacteria. Discusses the interacting physical, chemical, and biological factors that cause changes in DNA and play a role in prokaryotic evolution. (DDR)

  5. HIV Evolution and Escape.

    PubMed Central

    Richman, Douglas D.; Little, Susan J.; Smith, Davey M.; Wrin, Terri; Petropoulos, Christos; Wong, Joseph K.

    2004-01-01

    Human immunodeficiency virus (HIV) exemplifies the principles of Darwinian evolution with a telescoped chronology. Because of its high mutation rate and remarkably high rates of replication, evolution can be appreciated over periods of days in contrast to the durations conceived of by Darwin. Certain selective pressures that drive the evolution of HIV include chemotherapy, anatomic compartmentalization and the immune response. Examples of these selective forces on HIV evolution are described. Images Fig. 5 PMID:17060974

  6. Arguing for Evolution.

    ERIC Educational Resources Information Center

    Ayala, Francisco J.

    2000-01-01

    Discusses the Kansas State Board of Education's decision to remove references to evolution and cosmology from the state's education standards and assessment. Advocates the need to teach evolution in high schools for a meaningful biology education. Addresses the question whether the teaching of evolution poses a threat to Christianity or other…

  7. A Shuttle evolution strategy

    NASA Technical Reports Server (NTRS)

    Teixeira, Charles; Mallini, Charles

    1989-01-01

    An overview of a potential Space Shuttle evolution strategy is presented. A Shuttle development study which reviews past and ongoing studies, implements a Shuttle Enhancement Data Base, and develops a methodology and a strawman evolution strategy is discussed. The long-term goals of a Shuttle evolution strategy, including increased reliability, lower cost, robustness, resiliency, increased capability, and assured access are addressed.

  8. Evolution & Diversity in Plants.

    ERIC Educational Resources Information Center

    Pearson, Lorentz C.

    1988-01-01

    Summarizes recent findings that help in understanding how evolution has brought about the diversity of plant life that presently exists. Discusses basic concepts of evolution, diversity and classification, the three-line hypothesis of plant evolution, the origin of fungi, and the geologic time table. Included are 31 references. (CW)

  9. Old Perspectives on Evolution

    ERIC Educational Resources Information Center

    De Blacquiere-Clarkson, John

    1976-01-01

    Presents a perspective on evolution which includes an explanation of the textbook theory of evolution, a review of evolutionary theory before Darwin, and an outline of Darwin's early theories. Describes a rethinking of evolutionary theory to include natural selection, conservative selection, discontinous evolution, catastrophism, and the…

  10. Evolution for Young Victorians

    NASA Astrophysics Data System (ADS)

    Lightman, Bernard

    2012-07-01

    Evolution was a difficult topic to tackle when writing books for the young in the wake of the controversies over Darwin's Origin of Species. Authors who wrote about evolution for the young experimented with different ways of making the complex concepts of evolutionary theory accessible and less controversial. Many authors depicted presented evolution in a non-Darwinian form amenable to religious interpretation.

  11. Frontiers of stellar evolution

    NASA Technical Reports Server (NTRS)

    Lambert, David L. (Editor)

    1991-01-01

    The present conference discusses theoretical and observational views of star formation, spectroscopic constraints on the evolution of massive stars, very low mass stars and brown dwarfs, asteroseismology, globular clusters as tests of stellar evolution, observational tests of stellar evolution, and mass loss from cool evolved giant stars. Also discussed are white dwarfs and hot subdwarfs, neutron stars and black holes, supernovae from single stars, close binaries with evolved components, accretion disks in interacting binaries, supernovae in binary systems, stellar evolution and galactic chemical evolution, and interacting binaries containing compact components.

  12. Has Human Evolution Stopped?

    PubMed Central

    Templeton, Alan R.

    2010-01-01

    It has been argued that human evolution has stopped because humans now adapt to their environment via cultural evolution and not biological evolution. However, all organisms adapt to their environment, and humans are no exception. Culture defines much of the human environment, so cultural evolution has actually led to adaptive evolution in humans. Examples are given to illustrate the rapid pace of adaptive evolution in response to cultural innovations. These adaptive responses have important implications for infectious diseases, Mendelian genetic diseases, and systemic diseases in current human populations. Moreover, evolution proceeds by mechanisms other than natural selection. The recent growth in human population size has greatly increased the reservoir of mutational variants in the human gene pool, thereby enhancing the potential for human evolution. The increase in human population size coupled with our increased capacity to move across the globe has induced a rapid and ongoing evolutionary shift in how genetic variation is distributed within and among local human populations. In particular, genetic differences between human populations are rapidly diminishing and individual heterozygosity is increasing, with beneficial health effects. Finally, even when cultural evolution eliminates selection on a trait, the trait can still evolve due to natural selection on other traits. Our traits are not isolated, independent units, but rather are integrated into a functional whole, so selection on one trait can cause evolution to occur on another trait, sometimes with mildly maladaptive consequences. PMID:23908778

  13. Theoretical investigations on nonlinear optical and spectroscopic properties of 6-(3,3,4,4,4-pentafluoro-2-hydroxy-1-butenyl)-2,4-pyrimidinedione: An efficient NLO material

    NASA Astrophysics Data System (ADS)

    Gümüs, Hacer Pir; Tamer, Ömer; Avci, Davut; Tarcan, Erdogan; Atalay, Yusuf

    2014-12-01

    In this study, quantum chemical calculations of geometric parameters, conformational, natural bond orbital (NBO) and nonlinear optical (NLO) properties, vibrational frequencies, 1H and 13C NMR chemical shifts of the title molecule [C9H7F5N2O3] in the ground state have been calculated with the help of Density Functional Theory (DFT-B3LYP/6-311++G( d, p)) and Hartree-Fock (HF/6-311++G( d, p)) methods. The optimized geometric parameters, vibrational frequencies, 1H and 13C NMR chemical shifts values are compared with experimental values of the investigated molecules. Comparison between experimental and theoretical results showed that B3LYP/6-311++G( d, p) method is able to provide more satisfactory results. In order to understand this phenomenon in the context of molecular orbital picture, we examined the molecular frontier orbital energies (HOMO, HOMO-1, LUMO, and LUMO + 1), the energy difference (Δ E) between E HOMO and E LUMO, electronegativity (χ), hardness (η), softness ( S) calculated by HF/6-311++G( d, p) and B3LYP/6-311++G( d, p) levels. The molecular surfaces, Mulliken, NBO, and Atomic polar tensor (APT) charges of the investigated molecule have also been calculated by using the same methods.

  14. Synthesis, crystal structure and NLO property of a nonmetal pentaborate [C{sub 6}H{sub 13}N{sub 2}][B{sub 5}O{sub 6}(OH){sub 4}

    SciTech Connect

    Liu Huanxin; Liang Yunxiao Jiang Xiao

    2008-12-15

    A nonmetal pentaborate [C{sub 6}H{sub 13}N{sub 2}][B{sub 5}O{sub 6}(OH){sub 4}] (1) has been synthesized by 1,4-diazabicyclo[2.2.2] octane (DABCO) and boric acid, and characterized by single-crystal X-ray diffraction, FTIR, elemental analysis, and thermogravimetric analysis. Compound 1 crystallizes in the monoclinic system with space group Cc (no. 9), a=10.205(2) A, b=14.143(3) A, c=11.003(2) A, {beta}=113.97(3){sup o}, V=1451.1(5) A{sup 3}, Z=4. The anionic units, [B{sub 5}O{sub 6}(OH){sub 4}]{sup -}, are interlinked via hydrogen bonding to form a three-dimensional (3D) supramolecular network containing large channels, in which the protonated [C{sub 6}H{sub 13}N{sub 2}]{sup +} cations are located. Second-harmonic generation (SHG) measurements on the powder samples reveal that 1 exhibits SHG efficiency approximately 0.9 times that of potassium dihydrogen phosphate (KDP). - Graphical abstract: The protonated [C{sub 6}H{sub 13}N{sub 2}]{sup +} cations and the polyanions [B{sub 5}O{sub 6}(OH){sub 4}]{sup -} form a 3D supramolecular network by extensive hydrogen bonds and electrostatic attraction. This compound shows NLO properties and the SHG efficiency is approximately 0.9 times that of KDP.

  15. Vibrational analysis using FT-IR, FT-Raman spectra and HF-DFT methods and NBO, NLO, NMR, HOMO-LUMO, UV and electronic transitions studies on 2,2,4-trimethyl pentane

    NASA Astrophysics Data System (ADS)

    Suvitha, A.; Periandy, S.; Govindarajan, M.; Gayathri, P.

    2015-03-01

    In this work, the vibrational spectral analysis was carried out by using Raman and infrared spectroscopy in the range 100-4000 cm-1and 50-4000 cm-1, respectively, for 2,2,4-Trimethyl Pentane, TMP (C8H18) molecule. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimizations and geometrical parameter calculations based on Hartree Fock (HF) and density functional theory (DFT) method with 6-311++G(d,p) basis set. The scaled B3LYP/6-311++G(d,p) results shows the best agreement with the experimental values over the other method. The calculated HOMO and LUMO energies shows that charge transfer within the molecule. The physical reactions of single bond hydrocarbon TMP were investigated. The results of the calculations were applied to simulate spectra of the title compound, which shows the excellent agreement with observed spectra. Besides, Mulliken atomic charges, UV, frontier molecular orbital (FMO), MEP, NLO activity, Natural Bond-Orbital (NBO) analysis, NMR and thermodynamic properties of title molecule were also performed.

  16. Synthesis, characterization, crystal structure and NLO properties of a new mixed crystal potassium sodium ammonium dihydrogenphosphate K0.23Na0.23(NH4)0.54H2PO4

    NASA Astrophysics Data System (ADS)

    Ramasamy, G.; Meenakshisundaram, Subbiah

    2012-08-01

    Potassium sodium ammonium dihydrogenphosphate K0.23Na0.23(NH4)0.54H2PO4 (KSADP), a new mixed crystal has been grown in aqueous medium by the slow evaporation of equimolar mixture of ammonium dihydrogenphosphate (ADP), potassium dihydrogenphosphate (KDP) and sodium dihydrogenphosphate (SDP). Crystal composition as determined by single crystal X-ray diffraction analysis reveals that it belongs to the tetragonal system with noncentrosymmetric space group I-42d and it is structurally similar to ADP with cell parameter values, a=7.4794(4) Å; b=7.4794(4) Å; c=7.2974(11) Å; υ=408.23(7) Å3; z=4. The presence of sodium and potassium in ADP matrix was confirmed by inductively coupled plasma emission spectrometry and energy dispersive X-ray spectroscopy. The partial cationic substitution results in defect centers influencing the physical properties. Slight shifts in vibrational patterns could be attributed to strains in the lattice. Refinement of structure by single crystal XRD analysis reveals that potassium, sodium and ammonium coexist in the mixed crystal. The surface morphology of the as-grown specimen, which is changed as a result of cationic incorporation, was studied by scanning electron microscopy. The relative second harmonic generation (SHG) efficiency measurements revealed that the mixed crystal has a superior NLO activity than ADP.

  17. Structural, thermal, laser damage, photoconductivity, NLO and mechanical properties of modified vertical Bridgman method grown AgGa0.5In0.5Se2 single crystal

    NASA Astrophysics Data System (ADS)

    Vijayakumar, P.; Ramasamy, P.

    2016-08-01

    AgGa0.5In0.5Se2 single crystal was grown using modified vertical Bridgman method. The structural perfection of the AgGa0.5In0.5Se2 single crystal has been analyzed by high-resolution X-ray diffraction rocking curve measurements. The structural and compositional uniformities of AgGa0.5In0.5Se2 were studied using Raman scattering spectroscopy at room temperature. The FWHM of the Γ1 (W1) and Γ5L (Γ15) measured at different regions of the crystal confirms that the composition throughout its length is fairly uniform. Thermal properties of the as-grown crystal, including specific heat, thermal diffusivity and thermal conductivity have been investigated. The multiple shot surface laser damage threshold value was measured using Nd:YAG laser. Photoconductivity measurements with different temperatures have confirmed the positive photoconducting behavior. Second harmonic generation (SHG) on powder samples has been measured using the Kurtz and Perry technique and the results display that AgGa0.5In0.5Se2 is a phase-matchable NLO material. The hardness behavior has been measured using Vickers micro hardness measurement and the indentation size effect has been observed. The classical Meyer's law, propositional resistance model and modified propositional resistance model have been used to analyse the micro hardness behavior.

  18. Synthesis, crystal structure analysis, spectral IR, NMR UV-Vis investigations, NBO and NLO of 2-benzoyl-N-(4-chlorophenyl)-3-oxo-3-phenylpropanamide with use of X-ray diffractions studies along with DFT calculations

    NASA Astrophysics Data System (ADS)

    Demir, Sibel; Sarioğlu, Ahmet Oral; Güler, Semih; Dege, Necmi; Sönmez, Mehmet

    2016-08-01

    The title compound, 2-benzoyl-N-(4-chlorophenyl)-3-oxo-3-phenylpropanamide compound (C22H16NO3Cl) has been synthesized and characterized by X-ray diffraction, IR, 1H and 13C NMR and UV-Vis spectra. Optimized geometrical structure, harmonic vibrational frequencies and chemical shifts were computed using hybrid-DFT (B3LYP and B3PW91) methods and 6-311G(d,p) as the basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The calculated optimized geometries, vibrational frequencies and 1H NMR chemical shift values are in strong agreement with experimentally measured values. UV-Vis spectrum of the title compound, was also recorded and the electronic properties, such as calculated energies, excitation energies, oscillator strengths, dipole moments and frontier orbital energies and band gap energies were computed with TDDFT-B3LYP methodolgy and using 6-311G(d,p) as the basis set. Furthermore, frontier molecular orbitals (FMO), molecular electrostatic potential (MEP), natural bond orbital (NBO) and non linear optical (NLO) properties were performed by using B3LYP/6-311G(d,p) level for the title compound.

  19. Oxygen evolution reaction catalysis

    DOEpatents

    Haber, Joel A.; Jin, Jian; Xiang, Chengxiang; Gregoire, John M.; Jones, Ryan J.; Guevarra, Dan W.; Shinde, Aniketa A.

    2016-09-06

    An Oxygen Evolution Reaction (OER) catalyst includes a metal oxide that includes oxygen, cerium, and one or more second metals. In some instances, the cerium is 10 to 80 molar % of the metals in the metal oxide and/or the catalyst includes two or more second metals. The OER catalyst can be included in or on an electrode. The electrode can be arranged in an oxygen evolution system such that the Oxygen Evolution Reaction occurs at the electrode.

  20. Museums teach evolution.

    PubMed

    Diamond, Judy; Evans, E Margaret

    2007-06-01

    Natural history museums play a significant role in educating the general public about evolution. This article describes Explore Evolution, one of the largest evolution education projects funded by the National Science Foundation. A group of regional museums from the Midwestern United States worked with leading evolutionary scientists to create multiple permanent exhibit galleries and a curriculum book for youth. This program invites the public to experience current evolutionary research on organisms that range in size from HIV to whales. Learning research is being conducted on museum visitors to understand how they reason about evolution and to determine what influences the process of conceptual change. PMID:17542857

  1. Speeding up evolution

    NASA Astrophysics Data System (ADS)

    Hoff, Wouter

    Proteins and cells offer great opportunities for green chemistry and renewable energy. However, few of these possible applications have been put into practice because of details that turn out to be major barriers to cost-efficient implementation and that prove difficult to solve by genetic engineering. A better understanding of molecular evolution promises a novel approach to addressing these important challenges. While major advances have been made, major gaps remain in understanding the evolution of proteins. Different approaches to accelerating molecular evolution into targeted directions will be discussed, including recent progress on evolution in non-homogeneous environments.

  2. Entropy and evolution

    NASA Astrophysics Data System (ADS)

    Styer, Daniel F.

    2008-11-01

    Quantitative estimates of the entropy involved in biological evolution demonstrate that there is no conflict between evolution and the second law of thermodynamics. The calculations are elementary and could be used to enliven the thermodynamics portion of a high school or introductory college physics course.

  3. Evolution: Theory or Dogma?

    ERIC Educational Resources Information Center

    Mayer, William V.

    In this paper the author examines the question of whether evolution is a theory or a dogma. He refutes the contention that there is a monolithic scientific conspiracy to present evolution as dogma and suggests that his own presentation might be more appropriately entitled "Creationism: Theory or Dogma." (PEB)

  4. Reconciling Evolution and Creation.

    ERIC Educational Resources Information Center

    Tax, Sol

    1983-01-01

    Proposes a way to reconcile evolution with creationism by hypothesizing that the universe was created when the scientific evidence shows, speculating that this was when God began the series of creations described in Genesis, and assuming that God gave humans intelligence to uncover the methods by which he ordained scientific evolution. (Author/MJL)

  5. Evolution - A Theory Evolving

    ERIC Educational Resources Information Center

    Weinberg, Janet H.

    1975-01-01

    Presented is an explanation of a non-Darwinian theory of evolution based on the premise that functional differences are the result of many small mutations such as the substitution of one amino acid for another in a large protein molecule. A brief overview of Darwinian evolution and other theories are presented. (EB)

  6. State Standards and Evolution

    ERIC Educational Resources Information Center

    Moore, Randy

    2004-01-01

    Throughout the United States various individuals and groups have tried to subvert science education by removing or weakening the treatment of evolution in state science-education standards. Most states' science-education standards support the teaching of evolution, but many in the general public and some policymakers want science classrooms to…

  7. Evolution for Young Victorians

    ERIC Educational Resources Information Center

    Lightman, Bernard

    2012-01-01

    Evolution was a difficult topic to tackle when writing books for the young in the wake of the controversies over Darwin's "Origin of Species." Authors who wrote about evolution for the young experimented with different ways of making the complex concepts of evolutionary theory accessible and less controversial. Many authors depicted presented…

  8. Hydrogen evolution reaction catalyst

    DOEpatents

    Subbaraman, Ram; Stamenkovic, Vojislav; Markovic, Nenad; Tripkovic, Dusan

    2016-02-09

    Systems and methods for a hydrogen evolution reaction catalyst are provided. Electrode material includes a plurality of clusters. The electrode exhibits bifunctionality with respect to the hydrogen evolution reaction. The electrode with clusters exhibits improved performance with respect to the intrinsic material of the electrode absent the clusters.

  9. Framing Evolution Discussion Intellectually

    ERIC Educational Resources Information Center

    Oliveira, Alandeom W.; Cook, Kristin; Buck, Gayle A.

    2011-01-01

    This study examines how a first-year biology teacher facilitates a series of whole-class discussions about evolution during the implementation of a problem-based unit. A communicative theoretical perspective is adopted wherein evolution discussions are viewed as social events that the teacher can frame intellectually (i.e., present or organize as…

  10. Evolution of Constructivism

    ERIC Educational Resources Information Center

    Liu, Chu Chih; Chen, I Ju

    2010-01-01

    The contrast between social constructivism and cognitive constructivism are depicted in different ways in many studies. The purpose of this paper is to summarize the evolution of constructivism and put a focus on social constructivism from the perception of Vygotsky. This study provides a general idea of the evolution of constructivism for people…

  11. Treatment of Evolution Inconsistent

    ERIC Educational Resources Information Center

    Cavanagh, Sean

    2005-01-01

    State standards for academic content vary enormously in how well they cover the topic of evolution, with many of those documents either ignoring or giving scant treatment to the core principles of that established scientific theory. This article presents the analysis of Education Week on state's standards treatment of evolution. Nearly all the…

  12. Evolution & Intelligent Design

    ERIC Educational Resources Information Center

    Staver, John R.

    2003-01-01

    Advocates of Intelligent Design (ID) theory argue that evolution is a theory in crisis, ID is a legitimate scientific theory, and biology teachers should teach the controversy. Supporters of evolutionary theory testify that ID is a religious, not scientific, concept, and evolution is in no danger of bankruptcy, having survived 140 years of…

  13. Science, Evolution, and Creationism

    ERIC Educational Resources Information Center

    National Academies Press, 2008

    2008-01-01

    How did life evolve on Earth? The answer to this question can help us understand our past and prepare for our future. Although evolution provides credible and reliable answers, polls show that many people turn away from science, seeking other explanations with which they are more comfortable. In the book "Science, Evolution, and…

  14. Evolution Under Attack

    ERIC Educational Resources Information Center

    Muench, David; Newell, Norman D.

    1974-01-01

    The article points out the growing attempts by creationists to have special creation presented with evolution in any educational discussion of the origin of life. The evolution theory is shown to be consistent with known scientific facts while the theory of special creation does not adequately account for these facts. (LS)

  15. How Can Evolution Learn?

    PubMed

    Watson, Richard A; Szathmáry, Eörs

    2016-02-01

    The theory of evolution links random variation and selection to incremental adaptation. In a different intellectual domain, learning theory links incremental adaptation (e.g., from positive and/or negative reinforcement) to intelligent behaviour. Specifically, learning theory explains how incremental adaptation can acquire knowledge from past experience and use it to direct future behaviours toward favourable outcomes. Until recently such cognitive learning seemed irrelevant to the 'uninformed' process of evolution. In our opinion, however, new results formally linking evolutionary processes to the principles of learning might provide solutions to several evolutionary puzzles - the evolution of evolvability, the evolution of ecological organisation, and evolutionary transitions in individuality. If so, the ability for evolution to learn might explain how it produces such apparently intelligent designs. PMID:26705684

  16. Organic chemical evolution

    NASA Technical Reports Server (NTRS)

    Chang, S.

    1981-01-01

    The course of organic chemical evolution preceding the emergence of life on earth is discussed based on evidence of processes occurring in interstellar space, the solar system and the primitive earth. Following a brief review of the equilibrium condensation model for the origin and evolution of the solar system, consideration is given to the nature and organic chemistry of interstellar clouds, comets, Jupiter, meteorites, Venus and Mars, and the prebiotic earth. Major issues to be resolved in the study of organic chemical evolution on earth are identified regarding condensation and accretion in the solar nebula, early geological evolution, the origin and evolution of the atmosphere, organic production rates, organic-inorganic interactions, environmental fluctuations, phase separation and molecular selectivity.

  17. The evolution of airplanes

    NASA Astrophysics Data System (ADS)

    Bejan, A.; Charles, J. D.; Lorente, S.

    2014-07-01

    The prevailing view is that we cannot witness biological evolution because it occurred on a time scale immensely greater than our lifetime. Here, we show that we can witness evolution in our lifetime by watching the evolution of the flying human-and-machine species: the airplane. We document this evolution, and we also predict it based on a physics principle: the constructal law. We show that the airplanes must obey theoretical allometric rules that unite them with the birds and other animals. For example, the larger airplanes are faster, more efficient as vehicles, and have greater range. The engine mass is proportional to the body size: this scaling is analogous to animal design, where the mass of the motive organs (muscle, heart, lung) is proportional to the body size. Large or small, airplanes exhibit a proportionality between wing span and fuselage length, and between fuel load and body size. The animal-design counterparts of these features are evident. The view that emerges is that the evolution phenomenon is broader than biological evolution. The evolution of technology, river basins, and animal design is one phenomenon, and it belongs in physics.

  18. Cultural Evolution and SETI

    NASA Astrophysics Data System (ADS)

    Dick, S. J.

    2009-12-01

    The Drake Equation for the number of radio communicative technological civilizations in the Galaxy encompasses three components of cosmic evolution: astronomical, biological and cultural. Of these three, cultural evolution totally dominates in terms of the rapidity of its effects. Yet, SETI scientists do not take cultural evolution into account, perhaps for understandable reasons, since cultural evolution is not well-understood even on Earth and is unpredictable in its outcome. But the one certainty for technical civilizations billions, millions, or even thousands of years older than ours is that they will have undergone cultural evolution. Cultural evolution potentially takes place in many directions, but this paper argues that its central driving force is the maintenance, improvement and perpetuation of knowledge and intelligence, and that to the extent intelligence can be improved, it will be improved. Applying this principle to life in the universe, extraterrestrials will have sought the best way to improve their intelligence. One possibility is that they may have long ago advanced beyond flesh-and-blood to artificial intelligence, constituting a postbiological universe. Although this subject has been broached, it has not been given the attention it is due from its foundation in cultural evolution. Nor has the idea of a postbiological universe been carried to its logical conclusion, including a careful analysis of the implications for SETI. SETI scientists, social scientists, and experts in AI should consider the strengths and weaknesses of this new paradigm.

  19. Is genetic evolution predictable?

    PubMed

    Stern, David L; Orgogozo, Virginie

    2009-02-01

    Ever since the integration of Mendelian genetics into evolutionary biology in the early 20th century, evolutionary geneticists have for the most part treated genes and mutations as generic entities. However, recent observations indicate that all genes are not equal in the eyes of evolution. Evolutionarily relevant mutations tend to accumulate in hotspot genes and at specific positions within genes. Genetic evolution is constrained by gene function, the structure of genetic networks, and population biology. The genetic basis of evolution may be predictable to some extent, and further understanding of this predictability requires incorporation of the specific functions and characteristics of genes into evolutionary theory. PMID:19197055

  20. Evolution in the Bacillaceae.

    PubMed

    Fajardo-Cavazos, Patricia; Maughan, Heather; Nicholson, Wayne L

    2014-10-01

    The family Bacillaceae constitutes a phenotypically diverse and globally ubiquitous assemblage of bacteria. Investigation into how evolution has shaped, and continues to shape, this family has relied on several widely ranging approaches from classical taxonomy, ecological field studies, and evolution in soil microcosms to genomic-scale phylogenetics, laboratory, and directed evolution experiments. One unifying characteristic of the Bacillaceae, the endospore, poses unique challenges to answering questions regarding both the calculation of evolutionary rates and claims of extreme longevity in ancient environmental samples. PMID:26104365

  1. Heredity in Evolution & Evolution of Heredity

    NASA Astrophysics Data System (ADS)

    Rivoire, Olivier

    2015-03-01

    The inheritance of characteristics induced by the environment has often been opposed to the theory of evolution by natural selection. However, although evolution by natural selection requires new heritable traits to be produced and transmitted, it does not prescribe, per se, the mechanisms by which this is operated. The mechanisms of inheritance are not, however, unconstrained, because they are themselves subject to natural selection. We introduce a schematic, analytically solvable mathematical model to compare the adaptive value of different schemes of inheritance. Our model allows for variations to be inherited, randomly produced, or environmentally induced, and, irrespectively, to be either transmitted or not during reproduction. The adaptation of the different schemes for processing variations is quantified for a range of fluctuating environments, following an approach that links quantitative genetics with stochastic control theory.

  2. Evolution of models for evolution. [of life

    NASA Technical Reports Server (NTRS)

    Rohlfing, D. L.

    1974-01-01

    The paper discusses models of evolution and their values, and some critiques of these models and the value of these critiques. A model is investigated which involves the formation of prebiotic protein from amino acids. Its formation by four theoretical critiques that suggest alternative environmental conditions is discussed. Experiments are reviewed so as to illustrate the experimental testing of the possible weaknesses of a model for a single molecular evolutionary phase and to suggest some necessary changes in the model.

  3. Stellar evolution. VI.

    NASA Technical Reports Server (NTRS)

    Iben, I., Jr.

    1967-01-01

    Evolution of low mass Population I stars from main sequence to red giant branch in Hertzsprung- Russell diagram, through energy generation phases of p-p chain reactions /dominating over C-N cycle reactions/ and hydrogen burning

  4. Co-Evolution.

    ERIC Educational Resources Information Center

    McGhee, Robert

    2002-01-01

    Discusses the role of techniques of DNA analysis in assessing the genetic relationships between various species. Focuses on wolf-dog evolution using DNA evidence and historical data about human/wolf-dog relationships. (DDR)

  5. Experimental evolution gone wild.

    PubMed

    Scheinin, M; Riebesell, U; Rynearson, T A; Lohbeck, K T; Collins, S

    2015-05-01

    Because of their large population sizes and rapid cell division rates, marine microbes have, or can generate, ample variation to fuel evolution over a few weeks or months, and subsequently have the potential to evolve in response to global change. Here we measure evolution in the marine diatom Skeletonema marinoi evolved in a natural plankton community in CO2-enriched mesocosms deployed in situ. Mesocosm enclosures are typically used to study how the species composition and biogeochemistry of marine communities respond to environmental shifts, but have not been used for experimental evolution to date. Using this approach, we detect a large evolutionary response to CO2 enrichment in a focal marine diatom, where population growth rate increased by 1.3-fold in high CO2-evolved lineages. This study opens an exciting new possibility of carrying out in situ evolution experiments to understand how marine microbial communities evolve in response to environmental change. PMID:25833241

  6. Evolution: Always New

    ERIC Educational Resources Information Center

    Flannery, Maura C.

    2005-01-01

    The changes in the evolution due to changes in science are explored. These changes are frustrating to paleontologists, especially when they are trying to date a singular event, like a cataclysm that precipitated a mass extinction.

  7. Experimental evolution gone wild

    PubMed Central

    Scheinin, M.; Riebesell, U.; Rynearson, T. A.; Lohbeck, K. T.; Collins, S.

    2015-01-01

    Because of their large population sizes and rapid cell division rates, marine microbes have, or can generate, ample variation to fuel evolution over a few weeks or months, and subsequently have the potential to evolve in response to global change. Here we measure evolution in the marine diatom Skeletonema marinoi evolved in a natural plankton community in CO2-enriched mesocosms deployed in situ. Mesocosm enclosures are typically used to study how the species composition and biogeochemistry of marine communities respond to environmental shifts, but have not been used for experimental evolution to date. Using this approach, we detect a large evolutionary response to CO2 enrichment in a focal marine diatom, where population growth rate increased by 1.3-fold in high CO2-evolved lineages. This study opens an exciting new possibility of carrying out in situ evolution experiments to understand how marine microbial communities evolve in response to environmental change. PMID:25833241

  8. Physical Principles of Evolution

    NASA Astrophysics Data System (ADS)

    Schuster, Peter

    Theoretical biology is incomplete without a comprehensive theory of evolution, since evolution is at the core of biological thought. Evolution is visualized as a migration process in genotype or sequence space that is either an adaptive walk driven by some fitness gradient or a random walk in the absence of (sufficiently large) fitness differences. The Darwinian concept of natural selection consisting in the interplay of variation and selection is based on a dichotomy: All variations occur on genotypes whereas selection operates on phenotypes, and relations between genotypes and phenotypes, as encapsulated in a mapping from genotype space into phenotype space, are central to an understanding of evolution. Fitness is conceived as a function of the phenotype, represented by a second mapping from phenotype space into nonnegative real numbers. In the biology of organisms, genotype-phenotype maps are enormously complex and relevant information on them is exceedingly scarce. The situation is better in the case of viruses but so far only one example of a genotype-phenotype map, the mapping of RNA sequences into RNA secondary structures, has been investigated in sufficient detail. It provides direct information on RNA selection in vitro and test-tube evolution, and it is a basis for testing in silico evolution on a realistic fitness landscape. Most of the modeling efforts in theoretical and mathematical biology today are done by means of differential equations but stochastic effects are of undeniably great importance for evolution. Population sizes are much smaller than the numbers of genotypes constituting sequence space. Every mutant, after all, has to begin with a single copy. Evolution can be modeled by a chemical master equation, which (in principle) can be approximated by a stochastic differential equation. In addition, simulation tools are available that compute trajectories for master equations. The accessible population sizes in the range of 10^7le Nle 10

  9. Manipulation of quantum evolution

    NASA Technical Reports Server (NTRS)

    Cabera, David Jose Fernandez; Mielnik, Bogdan

    1994-01-01

    The free evolution of a non-relativistic charged particle is manipulated using time-dependent magnetic fields. It is shown that the application of a programmed sequence of magnetic pulses can invert the free evolution process, forcing an arbitrary wave packet to 'go back in time' to recover its past shape. The possibility of more general operations upon the Schrodinger wave packet is discussed.

  10. Evolution in Revolution

    PubMed Central

    2011-01-01

    Biological evolution represents one of the most successful, but also controversial scientific concepts. Ever since Charles Darwin formulated his version of evolution via natural selection, biological sciences experienced explosive development and progress. First of all, although Darwin could not explain how traits of organisms, selected via natural selection, are inherited and passed down along generations; his theory stimulated research in this respect and resulted in the establishment of genetics and still later in the discovery of DNA and genome sequencing some hundred years after his evolutionary theory. Nevertheless, there are several weaknesses in classical Darwinian as well as Neodarwinian gene-centric views of biological evolution. The most serious drawback is its narrow focus: the modern evolutionary synthesis, as formulated in the 20th Century, is based on the concept of gene and on the mathematical/statistical analysis of populations. While Neodarwinism is still generally considered a valid theory of biological evolution, its narrow focus and incompatibility with several new findings and discoveries calls for its update and/or transformation. Either it will be replaced with an updated version or, if not flexible enough, it will be replaced by a new theory. In his book “Evolution — A New View from the 21st Century,”1 James A. Shapiro discusses these problems as well as newly emerging results which are changing our understanding of biological evolution. This new book joins a row of several other recent books highlighting the same issues.2–13