Extraction of structure functions for lepton-nucleus scattering in the quasi-elastic region
Kim, K. S.; Kim, Hungchong; Cheoun, Myung-Ki; So, W. Y.
2016-12-01
Within the framework of a relativistic single-particle model, we calculate inclusive electron-nucleus scattering by electromagnetic current, and neutrino-nucleus scattering by neutral and charged current in the quasi-elastic region. The longitudinal, the transverse, and the transverse-interference structure functions are extracted from the theoretical cross section by using the Rosenbluth separation method at fixed momentum transfer and scattering angle and then compared with each other from the viewpoint of these current interactions. The position of peak for the electron scattering shifts to higher energy transfer than that for the neutrino scattering. The axial and pseudoscalar terms turn out to play an important role in the neutrino-nucleus scattering.
Lovato, Alessandro
2016-01-01
A quantitative understanding of neutrino-nucleus interactions is demanded to achieve precise measurement of neutrino oscillations, and hence the determination of their masses. In addition, next generation detectors will be able to detect supernovae neutrinos, which are likely to shed some light on the open questions on the dynamics of core collapse. In this context, it is crucial to account for two-body meson-exchange currents along within realistic models of nuclear dynamics. We summarize our progresses towards the construction of a consistent framework, based on the Green's function Monte Carlo method, that can be exploited to accurately describe neutrino interactions with atomic nuclei in the quasi-elastic sector.
Surface Diffuseness Anomaly in 16O+208pb Quasi-elastic Scattering at Backward Angle
Institute of Scientific and Technical Information of China (English)
JIA Hui-Ming; XU Xin-Xing; BAI Chun-Lin; YU Ning; LIN Cheng-Jian; ZHANG Huan-Qiao; LIU Zu-Hua; YANG Feng; JIA Fei; ZHANG Chun-Lei; AN Guang-Peng; WU Zhen-Dong
2008-01-01
@@ The quasi-elastic scattering excitation function of the doubly magic 16O+208pb system at a backward angle is measured at sub-barrier energies with high precision. The diffuseness parameters extracted from both the single-channel and the coupled-channels calculations give almost the same value α = 0.76±0.04 fm. The results show that the coupling effect is negligible for the spherical system. The obtained value is smaller than the extracted value from the fusion excitation function, but larger than the value of α = 0.63 fm, which is from the systematic analysis of elastic scattering data.
DEFF Research Database (Denmark)
Myrdal, Jon Steinar Gardarsson; Blanchard, Didier; Sveinbjörnsson, Dadi Þorsteinn
2013-01-01
defect sites, giving rise to high defect mobility. QENS results at 380 K show long-range diffusion of Li+, with jump lengths of one unit cell and jump rates in agreement with those obtained from DFT, and the application of the bias potential increases the diffusion constant by a factor of 2. At 300 K......The hexagonal high-temperature polymorph of LiBH4 is stabilized by solid solution with LiI to exhibit superionic Li+ ionic conductivity at room temperature. Herein, the mechanisms for the Li+ diffusion are investigated for the first time by density functional theory (DFT) calculations coupled......, the QENS data reveal jump events of shorter length (2 Å), which could correspond to a jump process of Li+ interstitials to an intermediate lattice site, in agreement with DFT calculations....
Quasi-elastic neutron scattering studies of protein dynamics
Energy Technology Data Exchange (ETDEWEB)
Rorschach, H.E.
1993-05-25
Results that shed new light on the study of protein dynamics were obtained by quasi-elastic neutron scattering. The triple axis instrument H-9 supplied by the cold source was used to perform a detailed study of the quasi-elastic spectrum and the Debye-Waller factor for trypsin in powder form, in solution, and in crystals. A preliminary study of myoglobin crystals was also done. A new way to view the results of quasi-elastic scattering experiments is sketched, and the data on trypsin are presented and analyze according to this new picture.
Mapping from quasi-elastic scattering to fusion reactions
Hagino, K
2014-01-01
The fusion barrier distribution has provided a nice representation for the channel coupling effects on heavy-ion fusion reactions at energies around the Coulomb barrier. Here we discuss how one can extract the same representation using the so called sum-of-differences (SOD) method with quasi-elastic scattering cross sections. In contrast to the conventional quasi-elastic barrier distribution, the SOD barrier distribution has an advantage in that it can be applied both to non-symmetric and symmetric systems. It is also the case that the correspondence to the fusion barrier distribution is much better than the quasi-elastic barrier distribution. We demonstrate its usefulness by studying $^{16}$O+$^{144}$Sm, $^{58}$Ni+$^{58}$Ni, and $^{12}$C+$^{12}$C systems.
Quasi-elastic nuclear scattering at high energies
Cucinotta, Francis A.; Townsend, Lawrence W.; Wilson, John W.
1992-01-01
The quasi-elastic scattering of two nuclei is considered in the high-energy optical model. Energy loss and momentum transfer spectra for projectile ions are evaluated in terms of an inelastic multiple-scattering series corresponding to multiple knockout of target nucleons. The leading-order correction to the coherent projectile approximation is evaluated. Calculations are compared with experiments.
Quasi-Elastic Scattering in MINERvA
McFarland, Kevin S
2011-01-01
Determination of the quasi-elastic scattering cross-section over a broad range of neutrino energies, nuclear targets and Q^2 is a primary goal of the MINERvA experiment. We present preliminary comparisons of data and simulation in a sample rich in anti-{\
Quasi-elastic Charm Production In Neutrino-nucleon Scattering
Bischofberger, M
2005-01-01
A study of quasi elastic charm production in charged current neutrino-nucleon scattering is presented. A sample of about 1.3 million interactions recorded with the NOMAD detector in the CERN SPS wide band neutrino beam has been searched for quasi elastically produced charmed baryons ( L+c,Sc and S*c ). The search has been performed in two exclusive decay channels of the L+c, both including a L . Also, the semi-inclusive decay channels L+c,Sc,S *c→L+X have been studied. Kinematic selection criteria have been chosen in order to obtain samples enriched with quasi elastic charm events. Signal efficiencies and background expectations have been estimated by Monte Carlo simulations. The observed number of events in each searched channel has been found to agree with the background expectation from charged and neutral current reactions and an upper limit for the cross section has been derived. For the quasi elastic charm production cross section averaged over the neutrino energy spectrum (&lan...
Hard diffraction from quasi-elastic dipole scattering
Bialas, A
1996-01-01
The contribution to diffraction dissociation of virtual photons due to quasi-elastic scattering of the q-\\bar q component is calculated in the framework of the QCD dipole picture. Both longitudinal and transverse components of the cross-section are given. It is shown that, at fixed mass of the diffractively produced system, quantum mechanical interference plays an important r\\^ ole. Phenomenological consequences are discussed.
Recent Measurements of Neutrino-Nucleus Quasi-Elastic Scattering
Wascko, M O
2011-01-01
We present recent measurements of neutrino charged current quasi-elastic (CC QE) scattering, nu_mu + p -> mu- + n. Measurements of CC QE on carbon near 1 GeV by MiniBooNE and SciBooNE, as well as measurements on iron at 3 GeV by MINOS, disagree with current interaction models, while measurements at higher energies on carbon by NOMAD show excellent agreement with those same models.
Studying neutrino oscillations using quasi-elastic events in MINOS
Energy Technology Data Exchange (ETDEWEB)
Kumaratunga, Sujeewa Terasita [Univ. of Minnesota, Minneapolis, MN (United States)
2008-02-01
MINOS (Main Injector Neutrino Oscillation Search), is a long baseline neutrino experiment designed to search for neutrino oscillations using two detectors at Fermi National Accelerator Laboratory, IL (Near Detector) and Soudan, MN (Far Detector). It will study v_{μ} → v_{τ} oscillations and make a measurement on the oscillation parameters, Δm$2\\atop{23}$ and sin^{2} 2θ_{23}, via a v_{μ} beam made at Fermilab. Charge current neutrino interactions in the MINOS detectors are of three types: quasi-elastic scattering (QEL), resonance scattering (RES) and deep inelastic scattering (DIS). Of these, quasi-elastic scattering leaves the cleanest signal with just one μ and one proton in the final state, thus rendering the reconstruction of the neutrino energy more accurate. This thesis will outline a method to separate QEL events from the others in the two detectors and perform a calculation of Δm$2\\atop{23}$ and sin^{2} 2θ_{23} using those events. The period under consideration was May 2005 to February 2006. The number of observed quasi-elastic events with energies below 10 GeV was 29, where the expected number was 60 ± 3. A fit to the energy distribution of these events gives Δm$2\\atop{23}$ = 2.91$+0.49\\atop{-0.53}$(stat)$+0.08\\atop{-0.09}$(sys) x 10^{-3} eV^{2} and sin^{2} 2θ_{23} = 0.990_{-0.180}(stat)_{-0.030}(sys).
Measurement of Muon Neutrino Quasi-Elastic Scattering on Carbon
Aguilar-Arevalo, A A; Brice, S J; Brown, B C; Bugel, L; Cao, J; Coney, L; Conrad, J M; Cox, D C; Curioni, A; Djurcic, Z; Finley, D A; Fleming, B T; Ford, R; García, F G; Garvey, G T; Green, C; Green, J A; Hart, T L; Hawker, E; Imlay, R; Johnson, R A; Kasper, P; Katori, T; Kobilarcik, T; Kourbanis, I; Koutsoliotas, S; Laird, E M; Link, J M; Liu, Y; Liu, Y; Louis, W C; Mahn, K B M; Marsh, W; Martin, P S; McGregor, G; Metcalf, W; Meyers, P D; Mills, F; Mills, G B; Monroe, J; Moore, C D; Nelson, R H; Nienaber, P; Ouedraogo, S; Patterson, R B; Perevalov, D; Polly, C C; Prebys, E; Raaf, Jennifer L; Ray, H; Roe, B P; Russell, A D; Sandberg, V; Schirato, R; Schmitz, D; Shaevitz, M H; Shoemaker, F C; Smith, D; Sorel, M; Spentzouris, P; Stancu, I; Stefanski, R J; Sung, M; Tanaka, H A; Tayloe, R; Tzanov, M; Vande Water, R; Wascko, M O; White, D H; Wilking, M J; Yang, H J; Zeller, G P; Zimmerman, E D
2007-01-01
Low energy (200
Neutron Angular Scatter Effects in 3DHZETRN: Quasi-Elastic
Wilson, John W.; Werneth, Charles M.; Slaba, Tony C.; Badavi, Francis F.; Reddell, Brandon D.; Bahadori, Amir A.
2017-01-01
The current 3DHZETRN code has a detailed three dimensional (3D) treatment of neutron transport based on a forward/isotropic assumption and has been compared to Monte Carlo (MC) simulation codes in various geometries. In most cases, it has been found that 3DHZETRN agrees with the MC codes to the extent they agree with each other. However, a recent study of neutron leakage from finite geometries revealed that further improvements to the 3DHZETRN formalism are needed. In the present report, angular scattering corrections to the neutron fluence are provided in an attempt to improve fluence estimates from a uniform sphere. It is found that further developments in the nuclear production models are required to fully evaluate the impact of transport model updates. A model for the quasi-elastic neutron production spectra is therefore developed and implemented into 3DHZETRN.
Quasi-elastic scattering of 6He, 7Be, and 8B nuclei by 12C nuclei
Kovalchuk, V I
2016-01-01
The observed cross sections of quasi-elastic scattering of 6He, 7Be, and 8B nuclei by 12C nuclei are described within the framework of the diffraction nuclear model and the model of nucleus-nucleus scattering in the high-energy approximation with a double folding potential, for intermediate energies of the incident particles. The calculations make use of realistic distributions of nucleon densities and take account of the Coulomb interaction and inelastic scattering with excitation of low-lying collective states of the target.
Eikonal analysis of Coulomb distortion in quasi-elastic electron scattering
Tjon, J A
2008-01-01
An eikonal expansion is used to provide systematic corrections to the eikonal approximation through order $1/k^2$, where $k$ is the wave number. Electron wave functions are obtained for the Dirac equation with a Coulomb potential. They are used to investigate distorted-wave matrix elements for quasi-elastic electron scattering from a nucleus. A form of effective-momentum approximation is obtained using trajectory-dependent eikonal phases and focusing factors. Fixing the Coulomb distortion effects at the center of the nucleus, the often-used ema approximation is recovered. Comparisons of these approximations are made with full calculations using the electron eikonal wave functions. The ema results are found to agree well with the full calculations.
Indian Academy of Sciences (India)
M Sivanantham; B V R Tata
2010-12-01
Polyacrylamide (PAAm) hydrogels immersed in water and aqueous NaCl solutions were investigated for their structure and dynamics using static and quasi-elastic laser light scattering (QELS) techniques. Ensemble-averaged electric field correlation function (, ) obtained from the non-ergodic analysis of intensity-autocorrelation function for PAAm gel immersed in water and in 5 M NaCl showed an exponential decay to a plateau with an initial decay followed by saturation at long times. The value of the plateau was found to depend on NaCl concentration and was higher than that of water. Collective diffusion coefficient, , of the polymer network of the hydrogel immersed in water and in different concentrations of NaCl was determined by analysing (, ). The measured diffusion coefficient showed linear decrease with increase in concentration of NaCl. The characteristic network parameters were obtained by analyzing (, ) with harmonically bound Brownian particle model and from static light scattering studies.
Haruki, Rie; Koshimizu, Masanori; Nishikido, Fumihiko; Masuda, Ryo; Kobayashi, Yasuhiro; Seto, Makoto; Yoda, Yoshitaka; Kishimoto, Shunji
2016-12-01
The dynamics of iodine ions in potassium iodide (KI) and lithium iodide (LiI) aqueous solutions have been studied through 127I nuclear resonant quasi-elastic scattering (NRQES). A newly developed Si (12 2 2) double crystal monochromator for 127I 57.6 keV excitation is used. Broadening due to a diffusive motion is measured in the energy spectra of the NRQES from the solutions.
Quasi-elastic neutron scattering studies of the slow dynamics of supercooled and glassy aspirin
Zhang, Yang; Tyagi, Madhusudan; Mamontov, Eugene; Chen, Sow-Hsin
2012-02-01
Aspirin, also known as acetylsalicylic acid (ASA), is not only a wonderful drug, but also a good glass former. Therefore, it serves as an important molecular system to study the near-arrest and arrested phenomena. In this paper, a high-resolution quasi-elastic neutron scattering (QENS) technique is used to investigate the slow dynamics of supercooled liquid and glassy aspirin from 410 down to 350 K. The measured QENS spectra can be analyzed with a stretched exponential model. We find that (i) the stretched exponent β(Q) is independent of the wavevector transfer Q in the measured Q range and (ii) the structural relaxation time τ(Q) follows a power-law dependence on Q. Consequently, the Q-independent structural relaxation time τ0 can be extracted for each temperature to characterize the slow dynamics of aspirin. The temperature dependence of τ0 can be fitted with the mode-coupling power law, the Vogel-Fulcher-Tammann equation and a universal equation for fragile glass forming liquids recently proposed by Tokuyama in the measured temperature range. The calculated dynamic response function χT(Q, t) using the experimentally determined self-intermediate scattering function of the hydrogen atoms of aspirin shows direct evidence of the enhanced dynamic fluctuations as the aspirin is increasingly supercooled, in agreement with the fixed-time mean squared displacement langx2rang and the non-Gaussian parameter α2 extracted from the elastic scattering.
The Measurement of Neutrino Induced Quasi-Elastic Cross Section In NOMAD
Kim, Jae Jun
2010-01-01
NOMAD (Neutrino Oscillation MAgnetic Detector) was a short baseline neutrino experiment conducted at CERN (the European Laboratory for Particle physics) West Area Neutrino Facility (WANF) with a neutrino beam provided by the super proton synchrotron (SPS) accelerator. In this dissertation, we present a measurement of muon-neutrino induced quasi-elastic cross section and its axial-mass off an isoscalar target in the NOMAD detector. The incident neutrino energy in NOMAD experiment spans from 2.5 to 300 GeV. The measurement of cross-section is conducted in two seperate kinematic-based topology, two-track and one-track topologies, where a proton is not properly reconstructed. The QEL cross-section as a function of the incoming neutrino energy is consistent for the two different topologies, and within errors , constant as a function of the neutrino energy. We determine the energy-averaged cross-section. From the shape-comparisons of kinematics of QEL-like events, the parameter of QEL axial mass is estimated. It i...
Quasi-Elastic Neutron Scattering Studies of the Slow Dynamics of Supercooled and Glassy Aspirin
Energy Technology Data Exchange (ETDEWEB)
Zhang, Yang [ORNL; Tyagi, M. [NCNR and University of Maryland; Mamontov, Eugene [ORNL; Chen, Sow-hsin H [ORNL
2011-01-01
Aspirin, also known as acetylsalicylic acid (ASA), is not only a wonderful drug, but also a good glass former. Therefore, it serves as an important molecular system to study the near-arrest and arrested phenomena. In this paper, a high-resolution quasi-elastic neutron scattering (QENS) technique is used to investigate the slow dynamics of supercooled liquid and glassy aspirin from 410 K down to 350 K. The measured QENS spectra can be analyzed with a stretched exponential model. We find that (i) the stretched exponent (Q) is independent of the wave vector transfer Q in the measured Q-range, and (ii) the structural relaxation time (Q) follows a power law dependence on Q. Consequently, the Q-independent structural relaxation time 0 can be extracted for each temperature to characterize the slow dynamics of aspirin. The temperature dependence of 0 can be fitted with the mode coupling power law, the Vogel-Fulcher-Tammann equation and a universal equation for fragile glass forming liquids recently proposed by M. Tokuyama in the measured temperature range. The calculated dynamic response function T(Q,t) using the experimentally determined self-intermediate scattering function of the hydrogen atoms of aspirin shows a direct evidence of the enhanced dynamic fluctuations as the aspirin is increasingly supercooled, in agreement with the fixed-time mean squared displacement x2 and non-Gaussian parameter 2 extracted from the elastic scattering.
Neutrino-nucleus quasi-elastic and 2p2h interactions up to 10 GeV
Gran, R; Sanchez, F; Vacas, M J Vicente
2013-01-01
We extend to 10 GeV results from a microscopic calculation of charged-current neutrino-nucleus reactions that do not produce a pion in the final state. For the class of events coming from neutrino interactions with two nucleons producing two holes (2p2h), limiting the calculation to three-momentum transfers less than 1.2 GeV produces a two dimensional distribution in momentum and energy transfer that is roughly constant as a function of energy. The cross section for 2p2h interactions scales with the number of nucleons for isoscalar nuclei, similar to the quasi-elastic (QE) cross section. When limited to momentum transfers below 1.2 GeV, the cross section is 26% of the QE cross section at 3 GeV, but 14% if we neglect a Delta1232 resonance absorption component. The same quantities are 33% and 17% for anti-neutrinos. For the quasi-elastic interactions, the full nuclear model with long range correlations produces an even larger, but approximately constant distortion of the shape of the four-momentum transfer at a...
Beam-target double spin asymmetry in quasi-elastic electron scattering off the deuteron with CLAS
Mayer, Michael
2016-01-01
Quasi-elastic electron scattering on the deuteron is a benchmark reaction to test our understanding of deuteron structure and the properties and interactions of the two nucleons bound in the deuteron. The experimental data presented here can be used to test state-of-the-art models of the deuteron and the two-nucleon interaction in the final state after two-body breakup of the deuteron. Focusing on polarization degrees of freedom, we gain information on spin-momentum correlations in the deuteron ground state (due to the D-state admixture) and on the limits of the Impulse Approximation (IA) picture as it applies to measurements of spin-dependent observables like spin structure functions for bound nucleons. We measured the beam-target double spin asymmetry for quasi-elastic electron scattering off the deuteron at several beam energies using the CEBAF Large Acceptance Spectrometer (CLAS) at the Thomas Jefferson National Accelerator Facility. The deuterons were polarized along (or opposite to) the beam direction. ...
Study of the Quasi-Elastic Scattering in the NOvA Detector Prototype
Energy Technology Data Exchange (ETDEWEB)
Betancourt, Minerba [Univ. of Minnesota, Minneapolis, MN (United States)
2013-06-01
NOvA is a 810 km long base-line neutrino oscillation experiment with two detectors (far 14 KTon and near detector 300 Ton) currently being installed in the NUMI o -axis neutrino beam produced at Fermilab. A 222 Ton prototype NOvA detector (NDOS) was built and operated in the neutrino beam for over a year to understand the response of the detector and its construction. The goal of this thesis is to study the muon neutrino interaction data collected in this test, specifically the identification of quasi-elastic charged-current interactions and measure the behavior of the quasi-elastic muon neutrino cross section.
Precursor of pion condensation: The softening of the quasi-elastic peak
Alberico, W. M.; Ericson, M.; Molinari, A.
1980-05-01
The phase transition of pion condensation is heralded in the disordered phase by an increase in the life time of the fluctuations for the staggered magnetization. This precursor phenomenon entails, in ordinary nuclei, a showing down of the nuclear quasi-elastic response when observed with spin-sensitive probes. Permanent address: Istituto di Fisica Teorica dell'Università di Torino, Turin, Italy.
Correlated model for quasi-elastic responses in finite nuclear systems
Có, G; Co', Giampaolo; Lallena, Antonio M.
2001-01-01
A model to calculate nuclear responses considering short-range correlation effects is presented. The model is applied to the study of electromagnetic responses induced by one-body operators. We calculate one- and two-nucleon emission responses and cross sections of the 16O and 40Ca nuclei in the quasi-elastic region, and we compare them with experimental data.
Inclusive nucleon emission induced by quasi-elastic neutrino-nucleus interactions
Energy Technology Data Exchange (ETDEWEB)
Nieves, J. [Departamento de Fisica Moderna, Universidad de Granada, E-18071, Granada (Spain); Valverde, M. [Departamento de Fisica Moderna, Universidad de Granada, E-18071, Granada (Spain); Vicente-Vacas, M.J. [Departamento de Fisica Teorica and IFIC, Centro Mixto Universidad de Valencia-CSIC, Institutos de Investigacion de Paterna, Aptdo. 22085, E-46017 Valencia (Spain)
2006-05-15
A previous model on inclusive charged-current quasi-elastic nuclear reactions [J. Nieves, J.E. Amaro and M. Valverde, Phys. Rev. C 70 (2004) 055503] is extended to include neutral- and charged-current nucleon emission reactions. The problem of outgoing nucleon propagation is treated by means of a Monte Carlo simulation.
Quasi-elastic neutron scattering study of the mobility of methane in microporous silica
Benes, Nieck E.; Jobic, Herve; Verweij, Henk
2001-01-01
The dynamics of translation and rotation of methane in microporous bulk silica have been studied with quasi-elastic neutron scattering. At T=200 K the self-diffusion coefficient of translation is DS=1.1×10−8 m2 s−1 with an estimated activation energy of 4 kJ mol−1. Any variation of DS with occupanc
Effect of coupling in the 28Si+154Sm reaction studied by quasi-elastic scattering
Kaur, Gurpreet; Behera, B. R.; Jhingan, A.; Nayak, B. K.; Dubey, R.; Sharma, Priya; Thakur, Meenu; Mahajan, Ruchi; Saneesh, N.; Banerjee, Tathagata; Khushboo, Kumar, A.; Mandal, S.; Saxena, A.; Sugathan, P.; Rowley, N.
2016-09-01
The study of the coupling to collective states of the 28Si projectile and 154Sm target in fusion mechanism is reported. Understanding such couplings is important as they influence the barrier height and the formation probability of the compound nuclei, which in turn may be related to the synthesis of superheavy elements in heavier systems. In the present work, before performing the coupled-channel calculations, we wish to obtain an experimental signature of coupling to projectile and target excitation through barrier distribution (BD) study. To this end, the BDs of the 28Si+154Sm and 16O+154Sm systems have been compared using existing fusion data, scaled to compensate for the differences between the nominal Coulomb barriers and the respective coupling strengths. However, the large error bars on the high-energy side of the fusion BD prevent any definite identification of such signatures. We have, therefore, performed a quasi-elastic (QE) scattering experiment for the heavier 28Si+154Sm system and compared its results with existing QE data for the 16O projectile. Since QE BDs are precise at higher energies, the comparison has shown that the BD of 28Si+154Sm is similar to that of 16O+154Sm to a large extent except for a peaklike structure on the higher energy side. The similarity shows that the 154Sm deformation plays a major role in the fusion mechanism of 28Si+154Sm system. The peaklike structure is attributed to 28Si excitation. In contrast with previous studies, it is found that a coupled-channel calculation with vibrational coupling to the first 2+ state of 28Si reproduces this structure rather well. However, an almost identical result is found with the rotational coupling scheme if one considers the large positive hexadecapole deformation of the projectile. A value around that given by Möller and Nix (β4≈0.25 ) leads to a strong cancellation in the re-orientation term that couples the 2+ state back to itself, making that state look vibrational in this
Institute of Scientific and Technical Information of China (English)
Man LUO; Li-Ke JIANG; Yao-Xiong HUANG; Ming XIAO; Bo LI; Guo-Lin ZOU
2004-01-01
Citral refined from Litsea cubeba oil has been found to have a strong influence on fungi,especially Aspergillus flavus. Multiplex microanalysis and quasi-elastic light scattering techniques were applied to study the effects of citral on Aspergillus flavus spores from the levels of membrane, organelle and intracellular macromolecule. It was found that citral injured the wall and the membrane of A. flavus spore,resulting in decrease of its elasticity. After entering the cell, citral not only influenced the genetic expression of mitochondrion reduplication and its morphology, but also changed the aggregation of protein-like macromolecules. As a result, cells, organelles and macromolecules lost their normal structures and functions,eventually leading to the loss of germination ability of A. flavus spores. Since Litsea cubeba oil as food additive and antifungal agent is safe and less poisonous, it is important to elucidate the inhibitory mechanisms of Litsea cubeba oil on the germination ability ofA. flavus spore.
Transverse response functions in the $\\Delta$-resonance region
Rost, E; Shepard, J R
1992-01-01
We calculate transverse response functions for quasi-elastic electron scattering at high momentum transfers in a relativistic Hartree approximation in configuration space. We treat the excitation of the $\\Delta$ resonance using its free mass and width. Good agreement with experiment is found in the dip region.
Energy Technology Data Exchange (ETDEWEB)
Rorschach, H.E.
1993-05-25
Results that shed new light on the study of protein dynamics were obtained by quasi-elastic neutron scattering. The triple axis instrument H-9 supplied by the cold source was used to perform a detailed study of the quasi-elastic spectrum and the Debye-Waller factor for trypsin in powder form, in solution, and in crystals. A preliminary study of myoglobin crystals was also done. A new way to view the results of quasi-elastic scattering experiments is sketched, and the data on trypsin are presented and analyze according to this new picture.
Measurement of Muon Antineutrino Quasi-Elastic Scattering on a Hydrocarbon Target at E_{\
Fields, L; Aliaga, L; Altinok, O; Bodek, A; Boehnlein, D; Bradford, R; Brooks, W K; Budd, H; Butkevich, A; Caicedo, D A M; Castromonte, C M; Christy, M E; da Motta, H; Damiani, D S; Danko, I; Datta, M; Day, M; DeMaat, R; Devan, J; Diaz, G A; Dytman, S A; Eberly, B; Edmondson, D A; Felix, J; Fitzpatrick, T; Fiorentini, G A; Gago, A M; Gallagher, H; Gobbi, B; Gran, R; Harris, D A; Higuera, A; Howley, I J; Hurtado, K; Jerkins, M; Kafka, T; Kanter, M O; Keppel, C; Kordosky, M; Krajeski, A H; Kulagin, S A; Le, T; Leister, A G; Maggi, G; Maher, E; Manly, S; Mann, W A; Marshall, C M; McFarland, K S; McGivern, C L; McGowan, A M; Mislivec, A; Morfin, J G; Mousseau, J; Naples, D; Nelson, J K; Niculescu, G; Niculescu, I; Ochoa, N; O'Connor, C D; Osta, J; Palomino, J L; Paolone, V; Park, J; Patrick, C E; Perdue, G N; Pena, C; Rakotondravohitra, L; Ransome, R D; Ray, H; Ren, L; Rodrigues, P A; Sassin, K E; Schellman, H; Schmitz, D W; Schneider, R M; Schulte, E C; Sedita, P; Simon, C; Snider, F D; Snyder, M C; Sobczyk, J T; Salinas, C J Solano; Tagg, N; Tan, W; Tice, B G; Tzanakos, G; Velasquez, J P; Walding, J; Walton, T; Wolcott, J; Wolthuis, B A; Zavala, G; Zhang, D; Ziemer, B P
2013-01-01
We have isolated muon anti-neutrino charged-current quasi-elastic interactions occurring in the segmented scintillator tracking region of the MINERvA detector running in the NuMI neutrino beam at Fermilab. We measure the flux-averaged differential cross-section, d{\\sigma}/dQ^2, and compare to several theoretical models of quasi-elastic scattering. Good agreement is obtained with a model where the nucleon axial mass, M_A, is set to 0.99 GeV/c^2 but the nucleon vector form factors are modified to account for the observed enhancement, relative to the free nucleon case, of the cross-section for the exchange of transversely polarized photons in electron-nucleus scattering. Our data at higher Q^2 favor this interpretation over an alternative in which the axial mass is increased.
Measurement of the quasi-elastic axial vector mass in neutrino-oxygen interactions
Gran, R; Bóna, M; Boutigny, D; Couderc, F; Karyotakis, Yu; Lees, J P; Poireau, V; Tisserand, V; Zghiche, A; Graugès-Pous, E; Palano, A; Pappagallo, M; Chen, J C; Qi, N D; Rong, G; Wang, P; Zhu, Y S; Eigen, G; Ofte, I; Stugu, B; Abrams, G S; Battaglia, M; Brown, D N; Button-Shafer, J; Cahn, R N; Charles, E; Day, C T; Gill, M S; Groysman, Y; Jacobsen, R G; Kadyk, J A; Kerth, L T; Kolomensky, Yu G; Kukartsev, G; Lynch, G; Mir, L M; Oddone, P J; Orimoto, T J; Pripstein, M; Roe, N A; Ronan, M T; Wenzel, W A; Barrett, M; Ford, K E; Harrison, T J; Hart, A J; Hawkes, C M; Morgan, S E; Watson, A T; Goetzen, K; Held, T; Koch, H; Lewandowski, B; Pelizaeus, M; Peters, K; Schröder, T; Steinke, M; Boyd, J T; Burke, J P; Cottingham, W N; Walker, D; Çuhadar-Dönszelmann, T; Fulsom, B G; Hearty, C; Knecht, N S; Mattison, T S; McKenna, J A; Khan, A; Kyberd, P; Saleem, M; Teodorescu, L; Blinov, V E; Bukin, A D; Druzhinin, V P; Golubev, V B; Onuchin, A P; Serednyakov, S I; Skovpen, Yu I; Solodov, E P; Todyshev, Yu K; Best, D S; Bondioli, M; Bruinsma, M; Chao, M; Curry, S; Eschrich, I; Kirkby, D; Lankford, A J; Lund, P; Mandelkern, M A; Mommsen, R K; Röthel, W; Stoker, D P; Abachi, S; Buchanan, C; Foulkes, S D; Gary, J W; Long, O; Shen, B C; Wang, K; Zhang, L; Hadavand, H K; Hill, E J; Paar, H P; Rahatlou, S; Sharma, V; Berryhill, J W; Campagnari, C; Cunha, A; Dahmes, B; Hong, T M; Kovalskyi, D; Richman, J D; Beck, T W; Eisner, A M; Flacco, C J; Heusch, C A; Kroseberg, J; Lockman, W S; Nesom, G; Schalk, T; Schumm, B A; Seiden, A; Spradlin, P; Williams, D C; Wilson, M G; Albert, J; Chen, E; Dvoretskii, A; Hitlin, D G; Narsky, I; Piatenko, T; Porter, F C; Ryd, A; Samuel, A; Andreassen, R; Mancinelli, G; Meadows, B T; Sokoloff, M D; Blanc, F; Bloom, P C; Chen, S; Ford, W T; Hirschauer, J F; Kreisel, A; Nauenberg, U; Olivas, A; Ruddick, W O; Smith, J G; Ulmer, K A; Wagner, S R; Zhang, J; Chen, A; Eckhart, E A; Soffer, A; Toki, W H; Wilson, R J; Winklmeier, F; Zeng, Q; Altenburg, D D; Feltresi, E; Hauke, A; Jasper, H; Spaan, B; Brandt, T; Klose, V; Lacker, H M; Mader, W F; Nogowski, R; Petzold, A; Schubert, J; Schubert, K R; Schwierz, R; Sundermann, J E; Volk, A; Bernard, D; Bonneaud, G R; Grenier, P; Latour, E; Thiebaux, C; Verderi, M; Bard, D J; Clark, P J; Gradl, W; Muheim, F; Playfer, S; Robertson, A I; Xie, Y; Andreotti, M; Bettoni, D; Bozzi, C; Calabrese, R; Cibinetto, G; Luppi, E; Negrini, M; Petrella, A; Piemontese, L; Prencipe, E; Anulli, F; Baldini-Ferroli, R; Calcaterra, A; De Sangro, R; Finocchiaro, G; Pacetti, S; Patteri, P; Peruzzi, I M; Piccolo, M; Rama, M; Zallo, A; Buzzo, A; Capra, R; Contri, R; Lo Vetere, M; Macri, M M; Monge, M R; Passaggio, S; Patrignani, C; Robutti, E; Santroni, A; Tosi, S; Brandenburg, G; Chaisanguanthum, K S; Morii, M; Wu, J; Dubitzky, R S; Marks, J; Schenk, S; Uwer, U; Bhimji, W; Bowerman, D A; Dauncey, P D; Egede, U; Flack, R L; Gaillard, J R; Nash, J A; Nikolich, M B; Panduro-Vazquez, W; Chai, X; Charles, M J; Mallik, U; Meyer, N T; Ziegler, V; Cochran, J; Crawley, H B; Dong, L; Eyges, V; Meyer, W T; Prell, S; Rosenberg, E I; Rubin, A E; Gritsan, A V; Fritsch, M; Schott, G; Arnaud, N; Davier, M; Grosdidier, G; Höcker, A; Le Diberder, F R; Lepeltier, V; Lutz, A M; Oyanguren, A; Pruvot, S; Rodier, S; Roudeau, P; Schune, M H; Stocchi, A; Wang, W F; Wormser, G; Cheng, C H; Lange, D J; Wright, D M; Chavez, C A; Forster, I J; Fry, J R; Gabathuler, E; Gamet, R; George, K A; Hutchcroft, D E; Payne, D J; Schofield, K C; Touramanis, C; Bevan, A J; Di Lodovico, F; Menges, W; Sacco, R; Brown, C L; Cowan, G; Flächer, H U; Hopkins, D A; Jackson, P S; McMahon, T R; Ricciardi, S; Salvatore, F; Davis, C L; Allison, J; Barlow, N R; Barlow, R J; Chia, Y M; Edgar, C L; Kelly, M P; Lafferty, G D; Naisbit, M T; Williams, J C; Yi, J I; Chen, C; Hulsbergen, W D; Jawahery, A; Lae, C K; Roberts, D A; Simi, G; Blaylock, G; Dallapiccola, C; Hertzbach, S S; Li, X; Moore, T B; Saremi, S; Stängle, H; Willocq, S Y; Cowan, R; Koeneke, K; Sciolla, G; Sekula, S J; Spitznagel, M; Taylor, F; Yamamoto, R K; Kim, H; Patel, P M; Potter, C T; Robertson, S H; Lazzaro, A; Lombardo, V; Palombo, F; Bauer, J M; Cremaldi, L; Eschenburg, V; Godang, R; Kroeger, R; Reidy, J; Sanders, D A; Summers, D J; Zhao, H W; Brunet, S; Côté, D; Simard, M; Taras, P; Viaud, F B; Nicholson, H; Cavallo, N; De Nardo, Gallieno; Del Re, D; Fabozzi, F; Gatto, C; Lista, L; Monorchio, D; Piccolo, D; Sciacca, C; Baak, M; Bulten, H; Raven, G; Snoek, H L; Jessop, C P; LoSecco, J M; Allmendinger, T; Benelli, G; Gan, K K; Honscheid, K; Hufnagel, D; Jackson, P D; Kagan, H; Kass, R; Pulliam, T; Rahimi, A M; Ter-Antonian, R; Wong, Q K; Blount, N L; Brau, J E; Frey, R; Igonkina, O; Lu, M; Rahmat, R; Sinev, N B; Strom, D; Strube, J; Torrence, E; Galeazzi, F; Gaz, A; Margoni, M; Morandin, M; Pompili, A; Posocco, M; Rotondo, M; Simonetto, F; Stroili, R; Voci, C; Benayoun, M; Chauveau, J; David, P; Del Buono, L; La Vaissière, C de; Hamon, O; Hartfiel, B L; John, M J J; Leruste, P; Malcles, J; Ocariz, J; Roos, L; Therin, G; Behera, P K; Gladney, L; Panetta, J; Biasini, M; Covarelli, R; Pioppi, M; Angelini, C; Batignani, G; Bettarini, S; Bucci, F; Calderini, G; Carpinelli, M; Cenci, R; Forti, F; Giorgi, M A; Lusiani, A; Marchiori, G; Mazur, M A; Morganti, M; Neri, N; Paoloni, E; Rizzo, G; Walsh, J; Haire, M; Judd, D; Wagoner, D E; Biesiada, J; Danielson, N; Elmer, P; Lau, Y P; Lü, C; Olsen, J; Smith, A J S; Telnov, A V; Bellini, F; Cavoto, G; D'Orazio, A; Di Marco, E; Faccini, R; Ferrarotto, F; Ferroni, F; Gaspero, M; Li Gioi, L; Mazzoni, M A; Morganti, S; Piredda, G; Polci, F; Safai-Tehrani, F; Voena, C; Ebert, M; Schröder, H; Waldi, R; Adye, T; De Groot, N; Franek, B; Olaiya, E O; Wilson, F F; Emery, S; Gaidot, A; Ganzhur, S F; Hamel de Monchenault, G; Kozanecki, Witold; Legendre, M; Mayer, B; Vasseur, G; Yéche, C; Zito, M; Park, W; Purohit, M V; Weidemann, A W; Wilson, J R; Allen, M T; Aston, D; Bartoldus, R; Bechtle, P; Berger, N; Boyarski, A M; Claus, R; Coleman, J P; Convery, M R; Cristinziani, M; Dingfelder, J C; Dong, D; Dorfan, J; Dubois-Felsmann, G P; Dujmic, D; Dunwoodie, W M; Field, R C; Glanzman, T; Gowdy, S J; Graham, M T; Halyo, V; Hast, C; Hrynóva, T; Innes, W R; Kelsey, M H; Kim, P; Kocian, M L; Leith, D W G S; Li, S; Libby, J; Luitz, S; Lüth, V; Lynch, H L; MacFarlane, D B; Marsiske, H; Messner, R; Müller, D R; O'Grady, C P; Ozcan, V E; Perazzo, A; Perl, M; Ratcliff, B N; Roodman, A; Salnikov, A A; Schindler, R H; Schwiening, J; Snyder, A; Stelzer, J; Su, D; Sullivan, M K; Suzuki, K; Swain, S K; Thompson, J M; Vavra, J; Van Bakel, N; Weaver, M; Weinstein, A J R; Wisniewski, W J; Wittgen, M; Wright, D H; Yarritu, A K; Yi, K; Young, C C; Burchat, P R; Edwards, A J; Majewski, S A; Petersen, B A; Roat, C; Wilden, L; Ahmed, S; Alam, M S; Bula, R; Ernst, J A; Jain, V; Pan, B; Saeed, M A; Wappler, F R; Zain, S B; Bugg, W; Krishnamurthy, M; Spanier, S M; Eckmann, R; Ritchie, J L; Satpathy, A; Schilling, C J; Schwitters, R F; Izen, J M; Kitayama, I; Lou, X C; Ye, S; Bianchi, F; Gallo, F; Gamba, D; Bomben, M; Bosisio, L; Cartaro, C; Cossutti, F; Della Ricca, G; Dittongo, S; Grancagnolo, S; Lanceri, L; Vitale, L; Azzolini, V; Martínez-Vidal, F; Banerjee, Sw; Bhuyan, B; Brown, C M; Fortin, D; Hamano, K; Kowalewski, R V; Nugent, I M; Roney, J M; Sobie, R J; Back, J J; Harrison, P F; Latham, T E; Mohanty, G B; Band, H R; Chen, X; Cheng, B; Dasu, S; Datta, M; Eichenbaum, A M; Flood, K T; Hollar, J J; Johnson, J R; Kutter, P E; Li, H; Liu, R; Mellado, B; Mihályi, A; Mohapatra, A K; Pan, Y; Pierini, M; Prepost, R; Tan, P; Wu, S L; Yu, Z; Neal, H; Back, B B
2006-01-01
The weak nucleon axial-vector form factor for quasi-elastic interactions is determined using neutrino interaction data from the K2K Scintillating Fiber detector in the neutrino beam at KEK. More than 12,000 events are analyzed, of which half are charged-current quasi-elastic interactions nu-mu n to mu- p occurring primarily in oxygen nuclei. We use a relativistic Fermi gas model for oxygen and assume the form factor is approximately a dipole with one parameter, the axial vector mass M_A, and fit to the shape of the distribution of the square of the momentum transfer from the nucleon to the nucleus. Our best fit result for M_A = 1.20 \\pm 0.12 GeV. Furthermore, this analysis includes updated vector form factors from recent electron scattering experiments and a discussion of the effects of the nucleon momentum on the shape of the fitted distributions.
Measurement of quasi-elastic 12C(p,2p) scattering at high momentum transfer
Mardor, Y.; Aclander, J.; Alster, J.; Barton, D.; Bunce, G.; Carroll, A.; Christensen, N.; Courant, H.; Durrant, S.; Gushue, S.; Heppelmann, S.; Kosonovsky, E.; Mardor, I.; Marshak, M.; Makdisi, Y.; Minor, E. D.; Navon, I.; Nicholson, H.; Piasetzky, E.; Roser, T.; Russell, J.; Sutton, C. S.; Tanaka, M.; White, C.; Wu, J.-Y.
1998-10-01
We measured the high-momentum transfer [Q2=4.8 and 6.2 (GeV/c)2] quasi-elastic 12C(p,2p) reaction at θcm~=90 deg for 6 and 7.5 GeV/c incident protons. The momentum components of both outgoing protons and the missing energy and momentum of the proton in the nucleus were measured. We verified the validity of the quasi-elastic picture for ground state momenta up to about 0.5 GeV/c. Transverse and longitudinal momentum distributions of the target proton were measured. They have the same shape with a large momentum tail which is not consistent with independent particle models. We observed that the transverse distribution gets wider as the longitudinal component increases in the beam direction.
Quasi-elastic electron-deuteron scattering and the electric form factor of the neutron
Energy Technology Data Exchange (ETDEWEB)
Arenhoevel, H.; Kim, Y.E. (Mainz Univ. (Germany, F.R.). Inst. fuer Kernphysik); Craver, B.A. (Purdue Univ., Lafayette, IN (USA). Dept. of Physics); Fabian, W. (State Univ. of New York, Stony Brook (USA). Dept. of Physics); Saylor, D.P. (Worcester Polytechnic Inst., MA (USA). Dept. of Physics)
1978-09-02
The possibility of extracting accurately the neutron electric form factor from electron-neutron coincidence measurements in quasi-elastic electron-deuteron scattering is investigated for squared three-momentum transfers q/sup 2/<=30 fm/sup -2/ using the Reid soft-core, Hamada-Johnston and Bryan-Gersten potentials. It is found that contributions of the electric form factor of the neutron to the quasi-elastic cross section can be as large as 5.4% at q/sup 2/ approximately equal to 1 fm/sup -2/ (approximately 3% at q/sup 2/ approximately equal to 10 approximately 20 fm/sup 2/). Potential model dependence and corrections due to meson exchange currents and isobar configurations are found to be small (< or approximately 1%).
A quasi-elastic neutron scattering and neutron spin-echo study of hydrogen bonded system
Energy Technology Data Exchange (ETDEWEB)
Branca, C.; Faraone, A.; Magazu, S.; Maisano, G.; Mangione, A
2004-07-15
This work reports neutron spin echo results on aqueous solutions of trehalose, a naturally occurring disaccharide of glucose, showing an extraordinary bioprotective effectiveness against dehydration and freezing. We collected data using the SPAN spectrometer (BENSC, Berlin) on trehalose aqueous solutions at different temperature values. The obtained findings are compared with quasi-elastic neutron scattering results in order to furnish new results on the dynamics of the trehalose/water system on the nano and picoseconds scale.
Mobility of hydrogen in microporous silica studied with quasi-elastic neutron scattering
Benes, Nieck E.; Jobic, Herve; Reat, Valerie; Bouwmeester, Henny J.M.; Verweij, Henk
2003-01-01
The mobility of H2 in microporous amorphous silica is studied using quasi-elastic neutron scattering. At T=90 K the self-diffusion coefficient is approximately Ds=1.2×10−8 m2 s−1 for low degrees of occupancy (<20%) and decreases slightly to Ds=0.95×10−8 m2 s−1 for an occupancy of 31%. A rough esti
Quasi-elastic events and nuclear effects with the K2K Sci-Fi detector
Energy Technology Data Exchange (ETDEWEB)
Walter, Christopher W. E-mail: walter@budoe.bu.edu
2002-11-01
The near detector complex of the K2K long-baseline neutrino experiment contains a scintillating fiber tracking detector. It is capable of detecting not only the muon but also the outgoing proton in neutrino-nucleon scattering. This allows for the enhancement of quasi-elastic interactions in the data sample. However, a proper modeling of the nuclear re-interactions of the proton is necessary to achieve reliable results.
Energy Technology Data Exchange (ETDEWEB)
Dorman, Mark Edward [Univ. College London, Bloomsbury (United Kingdom)
2008-04-01
The Main Injector Neutrino Oscillation Search (MINOS) is a long baseline neutrino oscillation experiment based at the Fermi National Accelerator Laboratory (FNAL) in Chicago, Illinois. MINOS measures neutrino interactions in two large iron-scintillator tracking/sampling calorimeters; the Near Detector on-site at FNAL and the Far Detector located in the Soudan mine in northern Minnesota. The Near Detector has recorded a large number of neutrino interactions and this high statistics dataset can be used to make precision measurements of neutrino interaction cross sections. The cross section for charged-current quasi-elastic scattering has been measured by a number of previous experiments and these measurements disagree by up to 30%. A method to select a quasi-elastic enriched sample of neutrino interactions in the MINOS Near Detector is presented and a procedure to fit the kinematic distributions of this sample and extract the quasi-elastic cross section is introduced. The accuracy and robustness of the fitting procedure is studied using mock data and finally results from fits to the MINOS Near Detector data are presented.
Quasi-elastic cross sections for 1GeV proton incident on {sup 4}He and {sup 12}C
Energy Technology Data Exchange (ETDEWEB)
Nishimura, M.; Nakamoto, T.; Shigyo, N. [Kyushu Univ., Fukuoka (Japan). Faculty of Engineering] [and others
1997-03-01
The experiment of p-n quasi-elastic scattering cross sections was carried out for 1GeV protons on {sup 4}He and {sup 12}C. The coincident measurement was made at c.m. angles of {+-} 90deg. The experiment was simulated by the use of HETC (High Energy Transport Code). It was examined to apply the p-n quasi-elastic scattering cross sections to neutron flux measurement. (author)
A study of quasi-elastic muon neutrino and antineutrino scattering in the NOMAD experiment
Lyubushkin, V.; Popov, B.; Kim, J. J.; Camilleri, L.; Levy, J.-M.; Mezzetto, M.; Naumov, D.; Alekhin, S.; Astier, P.; Autiero, D.; Baldisseri, A.; Baldo-Ceolin, M.; Banner, M.; Bassompierre, G.; Benslama, K.; Besson, N.; Bird, I.; Blumenfeld, B.; Bobisut, F.; Bouchez, J.; Boyd, S.; Bueno, A.; Bunyatov, S.; Cardini, A.; Cattaneo, P. W.; Cavasinni, V.; Cervera-Villanueva, A.; Challis, R.; Chukanov, A.; Collazuol, G.; Conforto, G.; Conta, C.; Contalbrigo, M.; Cousins, R.; Daniels, D.; Degaudenzi, H.; Del Prete, T.; de Santo, A.; Dignan, T.; di Lella, L.; Do Couto E Silva, E.; Dumarchez, J.; Ellis, M.; Feldman, G. J.; Ferrari, R.; Ferrère, D.; Flaminio, V.; Fraternali, M.; Gaillard, J.-M.; Gangler, E.; Geiser, A.; Geppert, D.; Gibin, D.; Gninenko, S.; Godley, A.; Gomez-Cadenas, J.-J.; Gosset, J.; Gößling, C.; Gouanère, M.; Grant, A.; Graziani, G.; Guglielmi, A.; Hagner, C.; Hernando, J.; Hubbard, D.; Hurst, P.; Hyett, N.; Iacopini, E.; Joseph, C.; Juget, F.; Kent, N.; Kirsanov, M.; Klimov, O.; Kokkonen, J.; Kovzelev, A.; Krasnoperov, A.; Kulagin, S.; Kustov, D.; Lacaprara, S.; Lachaud, C.; Lakić, B.; Lanza, A.; La Rotonda, L.; Laveder, M.; Letessier-Selvon, A.; Ling, J.; Linssen, L.; Ljubičić, A.; Long, J.; Lupi, A.; Marchionni, A.; Martelli, F.; Méchain, X.; Mendiburu, J.-P.; Meyer, J.-P.; Mishra, S. R.; Moorhead, G. F.; Nédélec, P.; Nefedov, Yu.; Nguyen-Mau, C.; Orestano, D.; Pastore, F.; Peak, L. S.; Pennacchio, E.; Pessard, H.; Petti, R.; Placci, A.; Polesello, G.; Pollmann, D.; Polyarush, A.; Poulsen, C.; Rebuffi, L.; Rico, J.; Riemann, P.; Roda, C.; Rubbia, A.; Salvatore, F.; Samoylov, O.; Schahmaneche, K.; Schmidt, B.; Schmidt, T.; Sconza, A.; Seaton, M.; Sevior, M.; Sillou, D.; Soler, F. J. P.; Sozzi, G.; Steele, D.; Stiegler, U.; Stipčević, M.; Stolarczyk, Th.; Tareb-Reyes, M.; Taylor, G. N.; Tereshchenko, V.; Toropin, A.; Touchard, A.-M.; Tovey, S. N.; Tran, M.-T.; Tsesmelis, E.; Ulrichs, J.; Vacavant, L.; Valdata-Nappi, M.; Valuev, V.; Vannucci, F.; Varvell, K. E.; Veltri, M.; Vercesi, V.; Vidal-Sitjes, G.; Vieira, J.-M.; Vinogradova, T.; Weber, F. V.; Weisse, T.; Wilson, F. F.; Winton, L. J.; Wu, Q.; Yabsley, B. D.; Zaccone, H.; Zuber, K.; Zuccon, P.
2009-10-01
We have studied the muon neutrino and antineutrino quasi-elastic (QEL) scattering reactions ( ν μ n→ μ - p and bar{ν }_{μ}ptoμ+n ) using a set of experimental data collected by the NOMAD Collaboration. We have performed measurements of the cross-section of these processes on a nuclear target (mainly carbon) normalizing it to the total ν μ ( bar{ν}_{μ} ) charged-current cross section. The results for the flux-averaged QEL cross sections in the (anti)neutrino energy interval 3-100 GeV are < σ_{qel}rangle_{ν_{μ}}=(0.92±0.02(stat)±0.06(syst))×10^{-38} cm2 and <σ_{qel}rangle_{bar{ν}_{μ}}=(0.81±0.05(stat)±0.09(syst))×10^{-38} cm2 for neutrino and antineutrino, respectively. The axial mass parameter M A was extracted from the measured quasi-elastic neutrino cross section. The corresponding result is M A =1.05±0.02(stat)±0.06(syst) GeV. It is consistent with the axial mass values recalculated from the antineutrino cross section and extracted from the pure Q 2 shape analysis of the high purity sample of ν μ quasi-elastic 2-track events, but has smaller systematic error and should be quoted as the main result of this work. Our measured M A is found to be in good agreement with the world average value obtained in previous deuterium filled bubble chamber experiments. The NOMAD measurement of M A is lower than those recently published by K2K and MiniBooNE Collaborations. However, within the large errors quoted by these experiments on M A , these results are compatible with the more precise NOMAD value.
Analysis of the Quasi-Elastic Scattering of Neutrons in Hydrogenous Liquids
Energy Technology Data Exchange (ETDEWEB)
Porohit, S.N. [Nuclear Science and Engineering Dept., Rensselaer Polytechnique Inst., Troy, NY (United States)
1966-11-15
A critical discussion of the quasi-elastic scattering of neutrons by incoherent (hydrogenous) liquids is presented. Using the line shape expression a comparative discussion of several phenomenological models has been carried out. Extension of the Singwi-Sjoelander zero phonon expression, for the jump-diffusion model, so as to include the one phonon expression has also been given. For a delayed diffusion model a complete treatment of S(K, {omega}) is presented. Along the lines of the macroscopic diffusion cooling, a microscopic diffusion cooling effect in fluids is speculated.
Chiral symmetry, constituent quarks and quasi-elastic electron-nucleus scattering
Henley, E. M.; Krein, G.
1989-11-01
The effects of chiral symmetry breaking are examined for quasi-elastic electron scattering on nuclei. Nucleons are assumed to be composed of constituent quarks with masses that depend on density. This density dependence is determined on the basis of the Nambu-Jona-Lasinio model. It is found that the effects of chiral symmetry breaking are in the right direction and the right order of magnitude to explain the discrepancies between theory and experiment. On leave from Departamento de Fisica, Universidade Federal de Santa Maria, 97100 Santa Maria, R.S., Brazil.
Spectrum of recoil nucleons in quasi-elastic neutrino-nucleus interactions
Energy Technology Data Exchange (ETDEWEB)
Juszczak, C.; Nowak, J.A.; Sobczyk, J.T. [Wroclaw University, Institute of Theoretical Physics, Wroclaw (Poland)
2005-02-01
We have analyzed the consequences of introducing the local density approximation combined with an effective nuclear momentum-dependent potential into the CC quasi-elastic neutrino-nucleus scattering. We note that the distribution of recoil nucleons momenta becomes smooth for low momentum values and the sharp threshold is removed. Our results may be relevant for Sci-Fi detector analysis of K2K experiments. The total amount of observed recoil protons is reduced because some of them remain bound inside the nucleus. We compare theoretical predictions for a probability of such events with the results given by NUX+FLUKA MC simulations. (orig.)
Tensor Analyzing Powers for Quasi-Elastic Electron Scattering from Deuterium
Zhou, Z L; Ferro-Luzzi, M; Passchier, E; Alarcon, R; Anghinolfi, M; Arenhövel, H; Van Bommel, R; Botto, T; Van den Brand, J F J; Bulten, H J; Choi, S; Comfort, J; Dolfini, S M; Ent, R; Gaulard, C; Higinbotham, D W; De Jager, C W; Konstantinov, E S; Lang, J; Leidemann, W; De Lange, D J; Miller, M A; Lenko, D N; Papadakis, N H; Passchier, I; Poolman, H R; Popov, S G; Rachek, Igor A; Ripani, M; Six, E; Steijger, J J M; Taiuti, M; Unal, O; Vodinas, N P; De Vries, H
1999-01-01
We report on a first measurement of tensor analyzing powers in quasi-elastic electron-deuteron scattering at an average three-momentum transfer of 1.7 fm$^{-1}$. Data sensitive to the spin-dependent nucleon density in the deuteron were obtained for missing momenta up to 150 MeV/$c$ with a tensor polarized $^2$H target internal to an electron storage ring. The data are well described by a calculation that includes the effects of final-state interaction, meson-exchange and isobar currents, and leading-order relativistic contributions.
Short Range Correlations in Nuclei at Large xbj through Inclusive Quasi-Elastic Electron Scattering
Energy Technology Data Exchange (ETDEWEB)
Ye, Zhihong [Univ. of Virginia, Charlottesville, VA (United States)
2013-12-01
The experiment, E08-014, in Hall-A at Jefferson Lab aims to study the short-range correlations (SRC) which are necessary to explain the nuclear strength absent in the mean field theory. The cross sections for 2H, 3He, 4He, 12C, 40Ca and 48Ca, were measured via inclusive quasi-elastic electron scattering from these nuclei in a Q2 range between 0.8 and 2.8 (GeV/c)^{2} for x>1. The cross section ratios of heavy nuclei to 2H were extracted to study two-nucleon SRC for 1
Inverse freezing in {alpha}-cyclodextrin solutions probed by quasi elastic neutron scattering
Energy Technology Data Exchange (ETDEWEB)
Plazanet, M. [LENS, University of Florence, Via Nello Carrara 1, I-50019 Sesto-Fiorentino (Italy); INFM-CRS-Soft Matter (CNR), c/o Univ. la Sapienza, Piaz. A. Moro 2, I-00185 Roma (Italy); Institut Laue-Langevin, B.P. 156X, 38042 Grenoble Cx (France); Johnson, M.R. [Institut Laue-Langevin, B.P. 156X, 38042 Grenoble Cx (France); Schweins, R. [Institut Laue-Langevin, B.P. 156X, 38042 Grenoble Cx (France); Trommsdorff, H.P. [Institut Laue-Langevin, B.P. 156X, 38042 Grenoble Cx (France); Laboratoire de Spectrometrie Physique, Universite J. Fourier Grenoble - CNRS (UMR 5588), BP 87, 38402 St. Martin d' Heres Cx (France)], E-mail: trommsdorff@ill.fr
2006-12-11
Solutions of {alpha}-cyclodextrin, 4-methylpyridine and water undergo a reversible liquid-solid phase transition on heating ('inverse freezing'). In this paper quasi elastic neutron scattering (QENS) measurements are reported, from which the diffusive dynamics of different components in the liquid and solid phases is determined. Results imply that, in solution, {alpha}-cyclodextrin is contained in a solvation shell of 4-methylpyridine molecules, while in the crystal phase, the majority of the cell contents are immobilized on the nanosecond timescale. This information will be important in evaluating the entropy of the system in its different phases and in understanding the unusual phase transition.
Energy Technology Data Exchange (ETDEWEB)
Trantham, E.C.; Rorschach, H.E.; Clegg, J.S.; Hazlewood, C.F.; Nicklow, R.M.; Wakabayashi, N.
1984-05-01
Results have been obtained on the quasi-elastic spectra of neutrons scattered from pure water, 20% agarose gel (hydration four grams H/sub 2/O per gram of dry solid) and cysts of the brine shrimp Artemia for hydrations between 0.10 and 1.2 grams H/sub 2/O per gram of dry solids. The spectra were interpreted using a two-component model that included contributions from the covalently bonded protons and the hydration water, and a mobile water fraction. The mobile fraction was described by a jump-diffusion correlation function for the translation motion and a simple diffusive orientational correlation function. The results for the line widths ..gamma..(Q/sup 2/) for pure water were in good agreement with previous measurements. The agarose results were consistent with NMR measurements that show a slightly reduced translational diffusion for the mobile water fraction. The Artemia results show that the translational diffusion coefficient of the mobile water fraction was greatly reduced from that of pure water. The line width was determined mainly by the rotational motion, which was also substantially reduced from the pure water value as determined from dielectric relaxation studies. The translational and rotational diffusion parameters were consistent with the NMR measurements of diffusion and relaxation. Values for the hydration fraction and the mean square thermal displacement as determined from the Q-dependence of line areas were also obtained.
Some Excitation Functions of Bismuth
Energy Technology Data Exchange (ETDEWEB)
Kelly, E.L.; Segre, E.
1948-10-10
Excitation functions have been measured, using a 38-Mev alpha-beam and a 19-Mev deuteron beam for the following reactions: Bi({alpha},2n)At{sup 211}, Bi({alpha},3n)At{sup 210}, Bi(d,p)Ra E, Bi(d,n)Po{sup 210}, and Bi(d,3n)Po{sup 209}. The results are summarized in Figs. 4 and 5 and Tables I and II. A new isotope of astatine, At{sup 210}, has been identified; this isotope has a half life of 8.3 hr., decaying by K-capture to Po{sup 210} with the emission of a 1.0-Mev gamma-ray and a few conversion electrons.
Mihovilovič, M; Long, E; Zhang, Y -W; Allada, K; Anderson, B; Annand, J R M; Averett, T; Boeglin, W; Bradshaw, P; Camsonne, A; Canan, M; Cates, G D; Chen, C; Chen, J P; Chudakov, E; De Leo, R; Deng, X; Deltuva, A; Deur, A; Dutta, C; Fassi, L El; Flay, D; Frullani, S; Garibaldi, F; Gao, H; Gilad, S; Gilman, R; Glamazdin, O; Golak, J; Golge, S; Gomez, J; Hansen, O; Higinbotham, D W; Holmstrom, T; Huang, J; Ibrahim, H; de Jager, C W; Jensen, E; Jiang, X; Jones, M; Kang, H; Katich, J; Khanal, H P; Kievsky, A; King, P; Korsch, W; LeRose, J; Lindgren, R; Lu, H -J; Luo, W; Marcucci, L; Markowitz, P; Meziane, M; Michaels, R; Moffit, B; Monaghan, P; Muangma, N; Nanda, S; Norum, B E; Pan, K; Parno, D; Piasetzky, E; Posik, M; Punjabi, V; Puckett, A J R; Qian, X; Qiang, Y; Qui, X; Riordan, S; Saha, A; Sauer, P U; Sawatzky, B; Schiavilla, R; Shabestari, M; Shahinyan, A; Shoenrock, B; Širca, S; Skibiński, R; John, J St; Subedi, R; Sulkosky, V; Tobias, W A; Tireman, W; Urciuoli, G M; Viviani, M; Wang, D; Wang, K; Wang, Y; Watson, J; Wojtsekhowski, B; Witała, H; Ye, Z; Zhan, X; Zhang, Y; Zheng, X; Zhao, B; Zhu, L
2014-01-01
We present a precise measurement of double-polarization asymmetries in the $^3\\vec{\\mathrm{He}}(\\vec{\\mathrm{e}},\\mathrm{e}'\\mathrm{d})$ reaction. This particular process is a uniquely sensitive probe of hadron dynamics in $^3\\mathrm{He}$ and the structure of the underlying electromagnetic currents. The measurements have been performed in and around quasi-elastic kinematics at $Q^2 = 0.25\\,(\\mathrm{GeV}/c)^2$ for missing momenta up to $270\\,\\mathrm{MeV}/c$. The asymmetries are in fair agreement with the state-of-the-art calculations in terms of their functional dependencies on $p_\\mathrm{m}$ and $\\omega$, but are systematically offset. Beyond the region of the quasi-elastic peak, the discrepancies become even more pronounced. Thus, our measurements have been able to reveal deficiencies in the most sophisticated calculations of the three-body nuclear system, and indicate that further refinement in the treatment of their two- and/or three-body dynamics is required.
Osaka, Noboru; Shibayama, Mitsuhiro; Kikuchi, Tatsuya; Yamamuro, Osamu
2009-10-01
Dynamics of water and poly(N-isopropylacrylamide) (PNIPA) in concentrated aqueous solutions, where the majority of water molecules are attached to polymer chains, has been investigated with use of incoherent quasi-elastic neutron scattering (QENS) and dynamic light scattering (DLS) measurements as functions of temperature, T, and hydrostatic pressure, P. It was observed by QENS that the self-diffusion coefficient, D(water), of water in PNIPA/H(2)O solutions increased by P at temperatures below the lower critical solution temperature (LCST) of PNIPA aqueous solutions. However, above the LCST, D(water) decreased by P, as is often reported in non-hydrogen bonding solutions. In isobaric heating runs, therefore, the jump in D(water) at LCST decreased with increasing pressure. On the other hand, the mean-square displacement, , of the local vibrational motion of PNIPA in PNIPA/D(2)O solutions, where the incoherent scattering signal of PNIPA was predominantly observed, was reduced due to the aggregation behavior of PNIPA by pressurizing, which was also confirmed by using DLS. The jump in at the LCST became gradual by pressurizing, which was consistent with the changes of the dynamics of water obtained in PNIPA/H(2)O solutions.
Energy Technology Data Exchange (ETDEWEB)
Patrick, Cheryl [Northwestern U.
2016-01-01
Next-generation neutrino oscillation experiments, such as DUNE and Hyper-Kamiokande, hope to measure charge-parity (CP) violation in the lepton sector. In order to do this, they must dramatically reduce their current levels of uncertainty, particularly those due to neutrino-nucleus interaction models. As CP violation is a measure of the difference between the oscillation properties of neutrinos and antineutrinos, data about how the less-studied antineutrinos interact is especially valuable. We present the MINERvA experiment's first double-differential scattering cross sections for antineutrinos on scintillator, in the few-GeV range relevant to experiments such as DUNE and NOvA. We also present total antineutrino-scintillator quasi-elastic cross sections as a function of energy, which we compare to measurements from previous experiments. As well as being useful to help reduce oscillation experiments' uncertainty, our data can also be used to study the prevalence of various cor relation and final-state interaction effects within the nucleus. We compare to models produced by different model generators, and are able to draw first conclusions about the predictions of these models.
A study of quasi-elastic muon neutrino and antineutrino scattering in the NOMAD experiment
Energy Technology Data Exchange (ETDEWEB)
Lyubushkin, V.; Bunyatov, S.; Chukanov, A.; Klimov, O.; Kustov, D.; Nefedov, Yu.; Samoylov, O.; Tereshchenko, V. [JINR, Dubna (Russian Federation); Popov, B. [JINR, Dubna (Russian Federation); LPNHE, Univ. of Paris VI and VII, Paris (France); Kim, J.J.; Godley, A.; Ling, J.; Mishra, S.R.; Petti, R.; Seaton, M.; Wu, Q. [Univ. of South Carolina, Columbia, SC (United States); Camilleri, L.; Autiero, D.; Di Lella, L.; Couto e Silva, E. do; Ferrere, D.; Grant, A.; Kokkonen, J.; Linssen, L.; Placci, A.; Stiegler, U.; Tsesmelis, E.; Vidal-Sitjes, G.; Wilson, F.F. [CERN, Geneva (Switzerland); Levy, J.M.; Astier, P.; Banner, M.; Dumarchez, J.; Lachaud, C.; Letessier-Selvon, A.; Schahmaneche, K.; Touchard, A.M.; Vannucci, F. [LPNHE, Univ. of Paris VI and VII, Paris (France); Mezzetto, M.; Baldo-Ceolin, M.; Bobisut, F.; Collazuol, G.; Contalbrigo, M.; Gibin, D.; Guglielmi, A.; Lacaprara, S.; Laveder, M.; Rebuffi, L.; Sconza, A.; Zuccon, P. [Univ. of Padova (Italy); INFN, Padova (Italy); Naumov, D. [JINR, Dubna (Russian Federation); Univ. of Florence (Italy); INFN, Florence (Italy); Alekhin, S. [Inst. for High Energy Physics, Protvino, Moscow Region (Russian Federation); Baldisseri, A.; Besson, N.; Bouchez, J.; Gosset, J.; Hagner, C.; Mechain, X.; Meyer, J.P.; Stolarczyk, T.; Zaccone, H. [DAPNIA, Saclay (France); Bassompierre, G.; Gaillard, J.M.; Gouanere, M.; Mendiburu, J.P.; Nedelec, P.; Pessard, H.; Sillou, D. [LAPP, Annecy (France); Benslama, K.; Degaudenzi, H.; Joseph, C.; Juget, F.; Nguyen-Mau, C.; Sozzi, G.; Tareb-Reyes, M.; Tran, M.T.; Vacavant, L.; Vieira, J.M. [Univ. of Lausanne, Lausanne (Switzerland); Bird, I. [CERN, Geneva (Switzerland); Univ. of Lausanne (Switzerland); Blumenfeld, B.; Long, J. [Johns Hopkins Univ., Baltimore, MD (United States); Boyd, S.; Ellis, M.; Peak, L.S.; Ulrichs, J.; Varvell, K.E.; Yabsley, B.D. [Univ. of Sydney (Australia); Bueno, A. [Harvard Univ., Cambridge, MA (United States); ETH Zurich (Switzerland)] [and others
2009-10-15
We have studied the muon neutrino and antineutrino quasi-elastic (QEL) scattering reactions ({nu}{sub {mu}}n {yields}{mu}{sup -}p and anti {nu}{sub {mu}}p{yields}{mu}{sup +}n) using a set of experimental data collected by the NOMAD Collaboration. We have performed measurements of the cross-section of these processes on a nuclear target (mainly carbon) normalizing it to the total {nu}{sub {mu}}(anti {nu}{sub {mu}}) charged-current cross section. The results for the flux-averaged QEL cross sections in the (anti)neutrino energy interval 3-100 GeV are left angle {sigma}{sub qel} right angle {sub {nu}}{sub {mu}}=(0.92{+-}0.02(stat){+-}0.06(syst)) x 10{sup -38} cm{sup 2} and left angle {sigma}{sub qel} right angle {sub anti} {sub {nu}{sub {mu}}}{sub =}(0.81{+-}0.05(stat){+-}0.09(syst)) x 10{sup -38} cm{sup 2} for neutrino and antineutrino, respectively. The axial mass parameter M{sub A} was extracted from the measured quasi-elastic neutrino cross section. The corresponding result is M{sub A}=1.05{+-}0.02(stat){+-}0.06(syst) GeV. It is consistent with the axial mass values recalculated from the antineutrino cross section and extracted from the pure Q{sup 2} shape analysis of the high purity sample of {nu}{sub {mu}} quasi-elastic 2-track events, but has smaller systematic error and should be quoted as the main result of this work. Our measured M{sub A} is found to be in good agreement with the world average value obtained in previous deuterium filled bubble chamber experiments. The NOMAD measurement of M{sub A} is lower than those recently published by K2K and MiniBooNE Collaborations. However, within the large errors quoted by these experiments on M{sub A}, these results are compatible with the more precise NOMAD value. (orig.)
Measurement of Muon Neutrino Quasi-Elastic Scattering on a Hydrocarbon Target at E_{\
Fiorentini, G A; Rodrigues, P A; Aliaga, L; Altinok, O; Bodek, A; Boehnlein, D; Bradford, R; Brooks, W K; Budd, H; Butkevich, A; Caicedo, D A M; Castromonte, C M; Christy, M E; Chvojka, J; da Motta, H; Damiani, D S; Danko, I; Datta, M; Day, M; DeMaat, R; Devan, J; Diaz, G A; Dytman, S A; Eberly, B; Edmondson, D A; Felix, J; Fields, L; Fitzpatrick, T; Gago, A M; Gallagher, H; Gobbi, B; Gran, R; Harris, D A; Higuera, A; Howley, I J; Hurtado, K; Jerkins, M; Kafka, T; Kanter, M O; Keppel, C; Kordosky, M; Krajeski, A H; Kulagin, S A; Le, T; Leister, A G; Maggi, G; Maher, E; Manly, S; Mann, W A; Marshall, C M; McFarland, K S; McGivern, C L; McGowan, A M; Mislivec, A; Morfin, J G; Mousseau, J; Naples, D; Nelson, J K; Niculescu, G; Niculescu, I; Ochoa, N; O'Connor, C D; Osta, J; Palomino, J L; Paolone, V; Park, J; Patrick, C E; Perdue, G N; Pena, C; Rakotondravohitra, L; Ransome, R D; Ray, H; Ren, L; Sassin, K E; Schellman, H; Schneider, R M; Schulte, E C; Sedita, P; Simon, C; Snider, F D; Snyder, M C; Sobczyk, J T; Salinas, C J Solano; Tagg, N; Tan, W; Tice, B G; Tzanakos, G; Velasquez, J P; Walding, J; Walton, T; Wolcott, J; Wolthuis, B A; Zavala, G; Zhang, D; Ziemer, B P
2013-01-01
We report a study of muon neutrino charged-current quasi-elastic events in the segmented scintillator inner tracker of the MINERvA experiment running in the NuMI neutrino beam at Fermilab. The events were selected by requiring a {\\mu}^- and low calorimetric recoil energy separated from the interaction vertex. We measure the flux-averaged differential cross-section, d{\\sigma}/dQ^2, and study the low energy particle content of the final state. Deviations are found between the measured d{\\sigma}/dQ^2 and the expectations of a model of independent nucleons in a relativistic Fermi gas. We also observe an excess of energy near the vertex consistent with multiple protons in the final state.
mQfit, a new program for analyzing quasi-elastic neutron scattering data
Directory of Open Access Journals (Sweden)
Martinez Nicolas
2015-01-01
Full Text Available Analysis of Quasi-elastic Neutron Scattering (QENS data of complex systems such as biological or soft matter samples in a comprehensive and explicit way often requires great efforts. Most popular software only allows to fit spectra originating from one single instrument and does not permit to extract parameters from a model that is fitted simultaneously to data taken at different instrumental resolutions. We present here a new program, mQfit (multiple QENS dataset fitting, that enables to fit QENS data taken at different spectrometers (with typical resolutions between 0.01 and 0.1 meV and momentum transfer ranges. This allows drastically reducing the number of fitting parameters. The routine is implemented with a user friendly Graphical User's Interface (GUI, and freely available. As an example, we will present results obtained on E. coli bacterial pellets, and compare them to values published in the literature.
Quasi-elastic neutron scattering study of dynamics in condensed matter
Indian Academy of Sciences (India)
S Mitra; R Mukhopadhyay
2004-07-01
Quasi-elastic neutron scattering (QENS) technique, known to study stochastic motions has been successfully used to elucidate the molecular motions and physical properties related to them, in a variety of systems. QENS is a unique technique that provides information on the time-scale of the motion as well as the geometry of the motions. In this paper, results of some of the systems studied using the facility available at Dhruva, Trombay and other mega-facilities are discussed. Emphasis is given on the results obtained from three different systems studied using QENS, namely, (1) alkyl chain motions in monolayer protected metal clusters, (2) molecular motions of propane in Na-Y zeolitic systems and (3) the study of reorientational motions of liquid crystal in O. series in different mesophases.
Quasi-elastic light scattering of platinum dendrimer-encapsulated nanoparticles.
Wales, Christina H; Berger, Jacob; Blass, Samuel; Crooks, Richard M; Asherie, Neer
2011-04-05
Platinum dendrimer-encapsulated nanoparticles (DENs) containing an average 147 atoms were prepared within sixth-generation, hydroxyl-terminated poly(amidoamine) dendrimers (G6-OH). The hydrodynamic radii (R(h)) of the dendrimer/nanoparticle composites (DNCs) were determined by quasi-elastic light scattering (QLS) at high (pH ∼10) and neutral pH for various salt concentrations and identities. At high pH, the size of the DNC (R(h) ∼4 nm) is close to that of the empty dendrimer. At neutral pH, the size of the DNC approximately doubles (R(h) ∼8 nm) whereas that of the empty dendrimer remains unchanged. Changes in ionic strength also alter the size of the DNCs. The increase in size of the DNC is likely due to electrostatic interactions involving the metal nanoparticle.
Telling, Mark T F; Neylon, Cameron; Kilcoyne, Susan H; Arrighi, Valeria
2008-09-04
Quasi-elastic neutron scattering (QENS) has been used to study the deviation from Debye-law harmonic behavior in lyophilized and hydrated apoferritin, a naturally occurring, multisubunit protein. Whereas analysis of the measured mean squared displacement (msd) parameter reveals a hydration-dependent inflection above 240 K, characteristic of diffusive motion, a hydration-independent inflection is observed at 100 K. The mechanism responsible for this low-temperature anharmonic response is further investigated, via analysis of the elastic incoherent neutron scattering intensity, by applying models developed to describe side-group motion in glassy polymers. Our results suggest that the deviation from harmonic behavior is due to the onset of methyl group rotations which exhibit a broad distribution of activated processes ( E a,ave = 12.2 kJ.mol (-1), sigma = 5.0 kJ x mol (-1)). Our results are likened to those reported for other proteins.
Search for neutrino oscillations in the MINOS experiment by using quasi-elastic interactions
Energy Technology Data Exchange (ETDEWEB)
Piteira, Rodolphe [Univ. Pierre et Marie Curie, Paris (France)
2005-09-29
The enthusiasm of the scientific community for studying oscillations of neutrinos is equaled only by the mass of their detectors. The MINOS experiment determines and compares the near spectrum of muonic neutrinos from the NUMI beam to the far one, in order to measure two oscillation parameters: Δm$2\\atop{23}$ and sin^{2} (2θ_{23}). The spectra are obtained by analyzing the charged current interactions which difficulty lies in identifying the interactions products (e.g. muons). An alternative method identifying the traces of muons, bent by the magnetic field of the detectors, and determining their energies is presented in this manuscript. The sensitivity of the detectors is optimal for the quasi-elastic interactions, for which a selection method is proposed, to study their oscillation. Even though it reduces the statistics, such a study introduces fewer systematic errors, constituting the ideal method on the long range.
Quasi-Elastic Scattering of 16C from 12C at 47.5 MeV/Nucleon
Institute of Scientific and Technical Information of China (English)
FAN Feng-Ying; ZHENG Tao; YE Yan-Lin; JIANG Dong-Xing; HUA Hui; LI Zhi-Huan; GE Yu-Cheng; LI Xiang-Qing; LOU Jian-Ling; SHI Fan; LV Lin-Hui; CAO Zhong-Xin; NIE Peng-Xuan; LI Qi-Te; SONG Yu-Shou; LU Fei; XU Hu-Shan; HU Zheng-Guo; WANG Meng; ZHANG Xue-Ying; LI Chen; CHEN Ruo-Fu; TANG Bin; XU Zhi-Guo; YUE Ke; ZHANG Ya-Peng; ZANG Yong-Dong; ZHANG Xue-Heng; YAO Xiang-Wu; CHEN Jin-Da; TU Xiao-Lin; ZHANG Jie; WU Da-Peng; BAI Zhen
2009-01-01
Differential cross sections for the quasi-elastic scattering of 16C at 47.5 MeV/nucleon from 12C target are measured.Coupled-channels calculations are carried out and the optical potential parameters are obtained by fitting the experimental angular distribution.
A sub-GeV charged-current quasi-elastic $\
Energy Technology Data Exchange (ETDEWEB)
Walding, Joseph James [Imperial College, London (United Kingdom)
2009-12-01
Neutrino-nucleus charged-current quasi-elastic scattering is the signal interaction used by many neutrino oscillation experiments. For muon disappearance studies the signal mode is ν_{μ}n → μp. Modern oscillation experiments, such as T2K, produce neutrino beams with peak beam energies of order a few-GeV. It is therefore vitally important to have accurate measurements of the charged-current quasi-elastic crosssection for future neutrino oscillation experiments. Neutrino-nucleus cross-sections in the few-GeV region are not well understood, with the main uncertainties coming from understanding of the neutrino beam flux and the final state interactions within nuclei. SciBooNE is a sub-GeV neutrino-nucleus cross-section experiment based at Fermilab, Batavia, USA, with the goal to measure neutrino cross-sections with precision of order 5%. SciBooNE took data from June 2007 until August 2008, in total 0.99×10^{20} and 1.53×10^{20} protons on target were collected in neutrino and anti-neutrino mode, respectively. In this thesis a ν_{μ} charged-current quasi-elastic (CCQE) cross-section contained within the SciBar sub-detector is presented. A method to tag muons in SciBar was developed and three samples were isolated. An excess in backwards tracks in the one-track sample is observed. A Poisson maximum likelihood is used to extract the CCQE cross-section. The fit was applied using a basic fit parameter model, successfully used to obtain the cross-section in the SciBar-MRD matched CCQE analysis. This method was found to be insufficient in describing the data for the SciBarcontained CCQE analysis. By adding two migration parameters the cross-section was calculated to be 1.004 ± 0.031 (stat)^{+0.101} _{-0.150}(sys) × 10^{-38} cm^{2}/neutron, excluding backwards tracks with a χ^{2} = 203.8/76 d.o.f. and 1.083 ± 0.030(stat)^{+0.115} _{-0.177}(sys) × 10^{-38} cm^{2 }
The contribution of small angle and quasi-elastic scattering to the physics of liquid water
Teixeira, José
2017-05-01
Many properties of liquid water at low temperature show anomalous behaviour. For example, density, isothermal compressibility, heat capacity pass by maxima or minima and transport properties show a super-Arrhenius behaviour. Extrapolations performed beyond the homogeneous nucleation temperature are at the origin of models that predict critical points, liquid-liquid transitions or dynamic cross-overs in the large domain of temperature and pressure not accessible to experiments because of ice nucleation. A careful analysis of existing data can be used to test some of these models. Small angle X-ray or neutron scattering data are incompatible with models where two liquids or heterogeneities are present. Quasi-elastic neutron scattering, taking advantage and combining both coherent and incoherent scattering show that two relaxation times are present in liquid water and that one of them, related to hydrogen bond dynamics, has an Arrhenian behaviour, suggesting that the associated dynamics of the bonds, similar to the β relaxation of polymers, determines the glass transition temperature of water.
Evaluation of Excitation Function for 64Zn
Institute of Scientific and Technical Information of China (English)
2008-01-01
<正>Present work concerns the evaluated neutron induced excitation function data for 64Zn, and mainly on (n, γ) reaction channel. The related experimental data were collected, analyzed and corrected for 64Zn
Evaluation of Excitation Function for 182Ta
Institute of Scientific and Technical Information of China (English)
2008-01-01
<正>Present work concerns the evaluated neutron induced excitation function data for 182Ta, and mainly on (n, γ) reaction channel. The related experimental data were collected, analyzed and corrected for 182Ta
Anti-Neutrino Charged Current Quasi-Elastic Scattering in MINER$\
Energy Technology Data Exchange (ETDEWEB)
Chvojka, Jesse John [Univ. of Rochester, NY (United States)
2012-01-01
The phenomenon of neutrino oscillation is becoming increasingly understood with results from accelerator-based and reactor-based experiments, but unanswered questions remain. The proper ordering of the neutrino mass eigenstates that compose the neutrino avor eigenstates is not completely known. We have yet to detect CP violation in neutrino mixing, which if present could help explain the asymmetry between matter and anti-matter in the universe. We also have not resolved whether sterile neutrinos, which do not interact in any Standard Model interaction, exist. Accelerator-based experiments appear to be the most promising candidates for resolving these questions; however, the ability of present and future experiments to provide answers is likely to be limited by systematic errors. A significant source of this systematic error comes from limitations in our knowledge of neutrino-nucleus interactions. Errors on cross-sections for such interactions are large, existing data is sometimes contradictory, and knowledge of nuclear effects is incomplete. One type of neutrino interaction of particular interest is charged current quasi-elastic (CCQE) scattering, which yields a final state consisting of a charged lepton and nucleon. This process, which is the dominant interaction near energies of 1 GeV, is of great utility to neutrino oscillation experiments since the incoming neutrino energy and the square of the momentum transferred to the final state nucleon, Q^{2}, can be reconstructed using the final state lepton kinematics. To address the uncertainty in our knowledge of neutrino interactions, many experiments have begun making dedicated measurements. In particular, the MINER A experiment is studying neutrino-nucleus interactions in the few GeV region. MINERvA is a fine-grained, high precision, high statistics neutrino scattering experiment that will greatly improve our understanding of neutrino cross-sections and nuclear effects that affect the final state particles
Energy Technology Data Exchange (ETDEWEB)
Garvey, G. T. [Los Alamos; Harris, D. A. [Fermilab; Tanaka, H. A. [British Columbia U.; Tayloe, R. [Indiana U.; Zeller, G. P. [Fermilab
2015-06-15
The study of neutrino–nucleus interactions has recently seen rapid development with a new generation of accelerator-based neutrino experiments employing medium and heavy nuclear targets for the study of neutrino oscillations. A few unexpected results in the study of quasi-elastic scattering and single photon production have spurred a revisiting of the underlying nuclear physics and connections to electron–nucleus scattering. A thorough understanding and resolution of these issues is essential for future progress in the study of neutrino oscillations.
Pakou, A.; Keeley, N.; Pierroutsakou, D.; Mazzocco, M.; Acosta, L.; Aslanoglou, X.; Boiano, A.; Boiano, C.; Carbone, D.; Cavallaro, M.; Grebosz, J.; La Commara, M.; Manea, C.; Marquinez-Duran, G.; Martel, I.; Parascandolo, C.; Rusek, K.; Sánchez-Benítez, A. M.; Sgouros, O.; Signorini, C.; Soramel, F.; Soukeras, V.; Stiliaris, E.; Strano, E.; Torresi, D.; Trzcińska, A.; Watanabe, Y. X.; Yamaguchi, H.
2015-07-01
Quasi-elastic scattering data were obtained for the radioactive nucleus 8Li on a 90Zr target at the near-barrier energy of 18.5MeV over the angular range to 80°. They were analyzed within the coupled channels and coupled reaction channels frameworks pointing to a strong coupling effect for single neutron stripping, in contrast to 6, 7 Li + 90 Zr elastic scattering at similar energies, a non-trivial result linked to detailed differences in the structure of these Li isotopes.
Results for quasi-elastic anti-neutrino scattering on scintillator from the MINERvA experiment
Schellman, Heidi; Minerva Collaboration
2016-09-01
We present a new preliminary measurement of the charge-current quasi-elastic scattering cross section for anti-neutrinos on scintillator (CH) over the energy range 1.5-10 GeV. The data were taken with the MINERvA detector in the NuMI beamline at Fermilab and cover the energy range of interest for the proposed DUNE long-baseline neutrino oscillation experiment and of JLAB elastic scattering experiments. Of particular interest to the nuclear community are possible signatures for short range correlations and/or meson exchange currents in these data. We present comparisons to a range of nuclear models.
Quasi-Elastic Neutron Scattering (QENS) Studies of Hydrogen Dynamics for Nano-Confined NaAlH4
Dobbins, Tabbetha; Narasegowda, Shathabish; Brown, Craig; Tyagi, Madhusudan; Jenkins, Timothy
The hydrogen dynamics of nano-confined sodium alanate (NaAlH4) has been studied using quasi-elastic neutron scattering (QENS). Results indicate thermodynamic destabilization is responsible for reduced desorption temperatures of NaAlH4 upon confinement within the nanopores of a metal organic framework (MOF). Both the bulk (microscale) NaAlH4 and the nanoconfined NaAlH4 data were fitted to re-orientation models which yielded corresponding percent mobile hydrogen and jump lengths. The jump lengths calculated from the nano-NaAlH4 were ~2.5 Å, and in conformity with those jump lengths determined for bulk NaAlH4 of ~2.3 Å. As much as 18 % of the hydrogen atoms were estimated to be mobile in the nano-NaAlH4 sample even at relatively low temperatures of 350 K. In contrast, bulk NaAlH4 shows less than 7 % mobile H-atoms even at higher temperatures of ~450 K. The activation energy for the long range is 3.1meV. Quasi-Elastic Neutron Scattering (QENS) Studies of Hydrogen Dynamics for Nano-Confined NaAlH4.
Curioni, A
2006-01-01
We present results from the first exposure of a liquid Ar time projection chamber to a neutrino beam. The data have been collected in 1997 with a 50 liter ICARUS-like chamber located between the CHORUS and NOMAD experiment at the CERN West Area Neutrino Facility. We focus on the analysis of quasi-elastic interactions; despite the limited size of the detector, nuclear effects beyond Fermi motion and Pauli blocking have been observed as perturbations to the pure quasi-elastic kinematics.
Yu, J Y; Roy, D P; Schienbein, I; Yu, Ji--Young
2003-01-01
We present predictions for the flux averaged muon energy spectra of quasi-elastic (QE) and 1-pion production events for the K2K long-baseline experiment. Using the general kinematical considerations we show that the muon energy spectra closely follow the neutrino energy spectrum with downward shift of the energy scale by 0.15 GeV (QE) and 0.4 GeV (1-pion production). These predictions seem to agree with the observed muon energy spectra in the K2K nearby detector. We also show the spectral distortion of these muon energy spectra due to the neutrino oscillation for the SK detector. Comparison of the predicted spectral distortions with the observed muon spectra of the 1-Ring and 2-Ring muon events in the SK detector will help to determine the oscillation parameters. The results will be applicable to other LBL experiments as well.
Uncontained νμ charged-current quasi-elastic events at the NOvA far detector
Sepulveda-Quiroz, Jose; NOvA Collaboration
2017-01-01
NOvA is a long-baseline neutrino oscillation experiment that uses an upgraded neutrino beam from Fermilab and two highly active, segmented, liquid scintillator off-axis detectors that offer a remarkable capability in event identification. In its first and second analysis results, NOvA has used only events with an interaction vertex and all secondary particles fully contained in the detectors. I will present studies of the potential sensitivity improvement of the sin2 2θ23 and Δm322 neutrino oscillation parameters from the νμ-disappearance measurement when including uncontained events in the sample. In particular, this study focuses on incorporating νμ charged current quasi-elastic interactions of the type νμ + n -> μ + p where the muon is uncontained but the proton is contained.
Gazeau, F; Dubois, E; Perzynski, R
2003-01-01
We investigate the structure and dynamics of ionic magnetic fluids (MFs), based on ferrite nanoparticles, dispersed at pH approx 7 either in H sub 2 O or in D sub 2 O. Polarized and non-polarized static small angle neutron scattering (SANS) experiments in zero magnetic field allow us to study both the magnetic and the nuclear contributions to the neutron scattering. The magnetic interparticle attraction is probed separately from the global thermodynamic repulsion and compares well to direct magnetic susceptibility measurements. The magnetic interparticle correlation is in these fluid samples independent of the probed spatial scale. In contrast, a spatial dependence of the interparticle correlation is evidenced at large PHI by the nuclear structure factor. A model of magnetic interaction quantitatively explains the under-field anisotropy of the SANS nuclear contribution. In a quasi-elastic neutron spin-echo experiment, we probe the Brownian dynamics of translation of the nanoparticles in the range 1.3 sup<=...
Fusion excitation functions involving transitional nuclei
Energy Technology Data Exchange (ETDEWEB)
Rehm, K.E.; Jiang, C.L.; Esbensen, H. [and others
1995-08-01
Measurements of fusion excitation functions involving transitional nuclei {sup 78}Kr and {sup 100}Mo showed a different behavior at low energies, if compared to measurements with {sup 86}Kr and {sup 92}Mo. This points to a possible influence of nuclear structure on the fusion process. One way to characterize the structure of vibrational nuclei is via their restoring force parameters C{sub 2} which can be calculated from the energy of the lowest 2{sup +} state and the corresponding B(E2) value. A survey of the even-even nuclei between A = 28-150 shows strong variations in C{sub 2} values spanning two orders of magnitude. The lowest values for C{sub 2} are observed for {sup 78}Kr, {sup 104}Ru and {sup 124}Xe followed by {sup 74,76}Ge, {sup 74,76}Se, {sup 100}Mo and {sup 110}Pd. In order to learn more about the influence of {open_quotes}softness{close_quotes} on the sub-barrier fusion enhancement, we measured cross sections for evaporation residue production for the systems {sup 78}Kr + {sup 104}Ru and {sup 78}Kr + {sup 76}Ge with the gas-filled magnet technique. For both systems, fusion excitation functions involving the closed neutron shell nucleus {sup 86}Kr were measured previously. The data are presently being analyzed.
Quasi-elastic scattering of a secondary sup 6 He beam on a sup 9 Be target at 25 MeV/nucleon
Chen Tao; Li Zhi Huan; Jiang Dong Xing; Hua Hui; Li Xiang Qing; Wang Quan Jin; Ge Yuch Eng; Pang Dan Yang; Di Zhenyu; Jin Ge; Xiao Guo Qing; Guo Zhong Yan; Xiao Zhi Gang; Wang Hong Wei; Zhang Bao Guo; Wu He Yu; Li Jia Xing; Sun Zhi Yu; Zhan Wen Long
2002-01-01
The quasi-elastic scattering of a secondary sup 6 He beam (25 MeV/n) on a sup 9 Be target has been measured for the first time with the application of a sophisticated tracking detector system. The angular distribution is reported. A phenomenological optical potential is obtained by fitting the experimental data, which encourages more accurate experimental measurements
Energy Technology Data Exchange (ETDEWEB)
Wang Xu; Dipangkar Dutta; Feng Xiong; Brian Anderson; Leonard Auerbach; Todd Averett; William Bertozzi; Tim Black; John Calarco; Lawrence Cardman; Gordon Cates; Zhengwei Chai; Jian-ping Chen; Seonho Choi; Eugene Chudakov; Steve Churchwell; G.S. Corrado; C. Crawford; Daniel Dale; Alexandre Deur; Pibero Djawotho; Bradley Filippone; John Finn; Haiyan Gao; Ronald Gilman; Oleksandr Glamazdin; Charles Glashausser; Walter Gloeckle; J. Golak; Javier Gomez; Viktor Gorbenko; Jens-ole Hansen; F. Hersman; Douglas Higinbotham; Richard Holmes; Calvin Howell; Emlyn Hughes; Thomas Humensky; Sebastien Incerti; Cornelis De Jager; John Jensen; Xiaodong Jiang; C.E. Jones; Mark Jones; R. Kahl; H. Kamada; A. Kievsky; Ioannis Kominis; Wolfgang Korsch; Kevin Kramer; Gerfried Kumbartzki; Michael Kuss; Enkeleida Lakuriqi; Meihua Liang; Nilanga Liyanage; John Lerose; Sergey Malov; Demetrius Margaziotis; J.W. Martin; Kathy Mccormick; Robert Mckeown; Kevin Mcilhany; Zein-eddine Meziani; Robert Michaels; G.W. Miller; Joseph Mitchell; Sirish Nanda; E. Pace; Tina Pavlin; Gerassimos Petratos; Roman Pomatsalyuk; D. Pripstein; David Prout; Ronald Ransome; Yves Roblin; Marat Rvachev; Arunava Saha; G. Salme; Michael Schnee; Taeksu Shin; Karl Slifer; Paul Souder; Steffen Strauch; Riad Suleiman; Mark Sutter; Bryan Tipton; Luminita Todor; Michele Viviani; Branislav Vlahovic; J. Watson; Claude Williamson; H. Witala; Bogdan Wojtsekhowski; Jen-chuan Yeh; Piotr Zolnierczuk
2000-10-01
We have measured the transverse asymmetry from inclusive scattering of longitudinally polarized electrons from polarized {sup 3}He nuclei at quasi-elastic kinematics in Hall A at Jefferson Lab with high statistical and systematic precision. The neutron magnetic form factor was extracted based on Faddeev calculations with an experimental uncertainty of less than 2%.
Quasi-elastic Scattering of a Secondary 6He Beam on a 9Be Target at 25MeV/Nucleon
Institute of Scientific and Technical Information of China (English)
陈陶; 叶沿林; 李智焕; 江栋兴; 华辉; 李湘庆; 王全进; 葛榆成; 庞丹阳; 狄振宇; 靳根明; 肖国青; 郭忠言; 肖志刚; 王宏伟; 张保国; 吴和宇; 李家兴; 孙志宇; 詹文龙
2002-01-01
The quasi-elastic scattering of a secondary 6He beam (25 MeV/n) on a 9Be target has been measured for the firsttime with the application of a sophisticated tracking detector system. The angular distribution is reported. Aphenomenological optical potential is obtained by fitting the experimental data, which encourages more accurateexperimental measurements.
Xu, W; Xiong, F; Anderson, B; Auberbach, L; Averett, T; Bertozzi, W; Black, T; Calarco, J R; Cardman, L S; Cates, G D; Chai, Z W; Chen, J P; Choi, S; Chudakov, E A; Churchwell, S; Corrado, G S; Crawford, C; Dale, D; Deur, A; Djawotho, P; Filippone, B W; Finn, J M; Gao, H; Gilman, R; Glamazdin, A V; Glashausser, C; Glöckle, W; Golak, J; Gómez, J; Gorbenko, V G; Hansen, J O; Hersman, F W; Higinbotham, D W; Holmes, R; Howell, C R; Hughes, E; Humensky, B; Incerti, S; De Jager, C W; Jensen, J S; Jiang, X; Jones, C E; Jones, M; Kahl, R; Kamada, H; Kievsky, A; Kominis, I; Korsch, W; Krämer, K; Kumbartzki, G J; Kuss, M W; Lakuriqi, E; Liang, M; Liyanage, N K; Le Rose, J J; Malov, S Y; Margaziotis, D J; Martin, J W; McCormick, K; McKeown, R D; McIlhany, K; Meziani, Z E; Michaels, R; Miller, G W; Mitchell, J; Nanda, S; Pace, E; Pavlin, T; Petratos, G G; Pomatsalyuk, R I; Pripstein, D A; Prout, D L; Ransome, R D; Roblin, Y; Rvachev, M M; Saha, A; Salmè, G; Schnee, M; Shin, T; Slifer, K J; Souder, P A; Strauch, S; Suleiman, R; Sutter, M F; Tipton, B; Todor, L; Viviani, M; Vlahovic, B; Watson, J; Williamson, C F; Witala, H; Wojtsekhowski, B B; Yeh, J
2000-01-01
We have measured the transverse asymmetry from inclusive scattering of longitudinally polarized electrons from polarized 3He nuclei at quasi-elastic kinematics in Hall A at Jefferson Lab with high statistical and systematic precision. The neutron magnetic form factor was extracted based on Faddeev calculations with an experimental uncertainty of less than 2 %.
Statistical property of the Chandler wobble excitation function
Institute of Scientific and Technical Information of China (English)
LIAO Dechun; LIAO Xinhao; ZHOU Yonghong
2004-01-01
The Chandler wobble excitation function (hereinafter, geodetic excitation) is obtained by removing the seasonal components and low frequency components with periods from several years to decades from the polar motion excitation function derived from SPACE2002 series. The geophysical excitation functions of the individual AAM, OAM, HAM, and two combined excitations of the AAM + OAM and AAM + OAM + HAM at 1d, 5d, 1m and 3m intervals are statistically tested for the hypothesis of the normality, and then tested for the hypotheses of identical distribution between the geodetic and the geophysical excitations. The results show that, among the total 16 components of the two combined excitation functions at 1d, 5d, 1m and 3m intervals,most follow random normal processes, the hypotheses of identical distribution between the geodetic excitation and the two combined excitation are acceptable, while most of the hypotheses of identical distribution between the geodetic excitation and the individual excitations of the AAM, OAM, and HAM are rejectable.These results elucidate from a new point of view, that the excitations from AAM, OAM, and HAM are the main sources of the Chandler wobble, and the Chandler wobble excitation function is of a random normal property.
Quasi-elastic reactions: an interplay of reaction dynamics and nuclear structure
Directory of Open Access Journals (Sweden)
Recchia F.
2011-10-01
Full Text Available Multinucleon transfer reactions have been investigated in 40Ar+208Pb with the Prisma+Clara set-up. The experimental differential cross sections of different neutron transfer channels have been obtained at three different angular settings taking into account the transmission through the spectrometer. The experimental yields of the excited states have been determined via particle-γ coincidences. In odd Ar isotopes, we reported a signif cant population of 11/2− states, reached via neutron transfer. Their structure matches a stretched conf guration of the valence neutron coupled to vibration quanta.
Quasi-elastic reactions: an interplay of reaction dynamics and nuclear structure
Energy Technology Data Exchange (ETDEWEB)
Szilner, S; Jelavic-Malenica, D; Mijatovic, T; Soic, N [Ruder Botkovic Institute and University of Zagreb, Zagreb (Croatia); Corradi, L; Fioretto, E; Gadea, A; Mengoni, D; Stefanini, A M; Valiente-Dobon, J J [INFN - Laboratori Nazionali di Legnaro, Legnaro (Italy); Pollarolo, G [INFN and Universita di Torino (Italy); Beghini, S; Farnea, E; Lunardi, S; Montagnoli, G; Scarlassara, F; Ur, C A [INFN and Universita di Padova, Padova (Italy); Courtin, S; Haas, F; Lebhertz, D, E-mail: szilner@irb.hr [IPHC, CNRS/IN2P3 and Universite de Strasbourg, Strasbourg (France)
2011-02-01
The revival of transfer reaction studies benefited from the construction of the new generation large solid angle spectrometers based on trajectory reconstruction that reached an unprecedented efficiency and selectivity. The coupling of these spectrometers with large {gamma} arrays allowed the identification of individual excited states, their population pattern and decay modes via particle-{gamma} coincidences. In the present paper aspects of fragment-{gamma} coincidence studies measured with the Prisma-Clara set up in {sup 40}Ca+{sup 96}Zr and {sup 40}Ar+{sup 208}Pb are discussed. In particular, we report about states of particle-phonon character, supporting the idea that the relevant degrees of freedom acting in the reaction dynamics define the final yield distributions.
Energy Technology Data Exchange (ETDEWEB)
Watabe, Masaki [Texas A & M Univ., College Station, TX (United States)
2010-05-01
MINOS (Main Injector Neutrino Oscillation Search) experiment has been designed to search for a change in the avor composition of a beam of muon neutrinos as they travel between the Near Detector at Fermi National Accelerator Laboratory and the Far Detector in the Soudan mine in Minnesota, 735 km from the target. The MINOS oscillation analysis is mainly performed with the charged current (CC) events and sensitive to constrain high- Δm^{2} values. However, the quasi-elastic (QEL) charged current interaction is dominant in the energy region important to access low- m^{2} values. For further improvement, the QEL oscillation analysis is performed in this dissertation. A data sample based on a total of 2.50 x 10^{20} POT is used for this analysis. In summary, 55 QEL-like events are observed at the Far detector while 87.06 ± 13.17 (syst:) events are expected with null oscillation hypothesis. These data are consistent with disappearance via oscillation with m^{2} = 2:10 0.37 (stat:) ± 0.24 (syst:) eV^{2} and the maximal mixing angle.
Rukhlenko, Ivan D; Fedorov, Anatoly V; Baymuratov, Anvar S; Premaratne, Malin
2011-08-01
We develop a low-temperature theory of quasi-elastic secondary emission from a semiconductor quantum dot, the electronic subsystem of which is resonant with the confined longitudinal-optical (LO) phonon modes. Our theory employs a generalized model for renormalization of the quantum dot's energy spectrum, which is induced by the polar electron-phonon interaction. The model takes into account the degeneration of electronic states and allows for several LO-phonon modes to be involved in the vibrational resonance. We give solutions to three fundamental problems of energy-spectrum renormalization--arising if one, two, or three LO-phonon modes resonantly couple a pair of electronic states--and discuss the most general problem of this kind that admits an analytical solution. With these results, we solve the generalized master equation for the reduced density matrix, in order to derive an expression for the differential cross section of secondary emission from a single quantum dot. The obtained expression is then analyzed to establish the basics of optical spectroscopy for measuring fundamental parameters of the quantum dot's polaron-like states.
Energy Technology Data Exchange (ETDEWEB)
Huang, H.W.
1995-04-10
Proteins are formed from long polymer chains of amino acids that have been cross linked into a complex three dimensional structure. The structure is not unique, since there are many conformation substates of nearly equal energy, separated by small energy barriers, that are obtained by slight shifts in positions of various segments of the molecule. Transitions among these conformations substates are of a diffusive nature, and they can lead to substantial changes in the shape of the molecule. These changes in shape are important for the biological reactions in the cell. Such diffusive motion is inaccessible to the diffraction methods or to the computer simulations, since it occurs on a long time scale. It is accessible to incoherent quasi-elastic neutron scattering (QNS) studies, which permit a direct determination of the properties of the diffusive motion of the protons in the molecules. The authors have used the IQNS method to study the motions of the side chains in trypsin, a protein of beta-sheet structures and myoglobin, a protein of {alpha}-helical structures, at various D{sub 2}O hydration levels.
Highly excited strings I: Generating function
Skliros, Dimitri P.; Copeland, Edmund J.; Saffin, Paul M.
2017-03-01
This is the first of a series of detailed papers on string amplitudes with highly excited strings (HES). In the present paper we construct a generating function for string amplitudes with generic HES vertex operators using a fixed-loop momentum formalism. We generalise the proof of the chiral splitting theorem of D'Hoker and Phong to string amplitudes with arbitrary HES vertex operators (with generic KK and winding charges, polarisation tensors and oscillators) in general toroidal compactifications E =R D - 1 , 1 ×T Dcr - D (with generic constant Kähler and complex structure target space moduli, background Kaluza-Klein (KK) gauge fields and torsion). We adopt a novel approach that does not rely on a ;reverse engineering; method to make explicit the loop momenta, thus avoiding a certain ambiguity pointed out in a recent paper by Sen, while also keeping the genus of the worldsheet generic. This approach will also be useful in discussions of quantum gravity and in particular in relation to black holes in string theory, non-locality and breakdown of local effective field theory, as well as in discussions of cosmic superstrings and their phenomenological relevance. We also discuss the manifestation of wave/particle (or rather wave/string) duality in string theory.
Highly Excited Strings I: Generating Function
Skliros, Dimitri P; Saffin, Paul M
2016-01-01
This is the first of a series of detailed papers on string amplitudes with highly excited strings (HES). In the present paper we construct a generating function for string amplitudes with generic HES vertex operators using a fixed-loop momentum formalism. We generalise the proof of the chiral splitting theorem of D'Hoker and Phong to string amplitudes with arbitrary HES vertex operators (with generic KK and winding charges, polarisation tensors and oscillators) in general toroidal compactifications $\\mathcal{E}=\\mathbb{R}^{D-1,1}\\times \\mathbb{T}^{D_{\\rm cr}-D}$ (with generic constant K\\"ahler and complex structure target space moduli, background Kaluza-Klein (KK) gauge fields and torsion). We adopt a novel approach that does not rely on a "reverse engineering" method to make explicit the loop momenta, thus avoiding a certain ambiguity pointed out in a recent paper by Sen, while also keeping the genus of the worldsheet generic. This approach will also be useful in discussions of quantum gravity and in particu...
Highly excited strings I: Generating function
Directory of Open Access Journals (Sweden)
Dimitri P. Skliros
2017-03-01
Full Text Available This is the first of a series of detailed papers on string amplitudes with highly excited strings (HES. In the present paper we construct a generating function for string amplitudes with generic HES vertex operators using a fixed-loop momentum formalism. We generalise the proof of the chiral splitting theorem of D'Hoker and Phong to string amplitudes with arbitrary HES vertex operators (with generic KK and winding charges, polarisation tensors and oscillators in general toroidal compactifications E=RD−1,1×TDcr−D (with generic constant Kähler and complex structure target space moduli, background Kaluza–Klein (KK gauge fields and torsion. We adopt a novel approach that does not rely on a “reverse engineering” method to make explicit the loop momenta, thus avoiding a certain ambiguity pointed out in a recent paper by Sen, while also keeping the genus of the worldsheet generic. This approach will also be useful in discussions of quantum gravity and in particular in relation to black holes in string theory, non-locality and breakdown of local effective field theory, as well as in discussions of cosmic superstrings and their phenomenological relevance. We also discuss the manifestation of wave/particle (or rather wave/string duality in string theory.
Craig, T; Hallett, F R; Nickel, B
1982-04-01
The Rayleigh-Gans-Debye approximation is used to predict the electric field autocorrelation functions of light scattered from circularly swimming bull spermatozoa. Using parameters determined from cinematography and modeling the cells as coated ellipsoids of semiaxes a = 0.5 micrometers, b = 2.3 micrometers, and c = 9.0 micrometers, we were able to obtain model spectra that mimic the data exactly. A coat is found to be a necessary attribute of the particle. It is also clear that these model functions at 15 degrees may be represented by the relatively simple function used before by Hallett et al. (1978) to fit data from circularly swimming cells, thus giving some physical meaning to these functional shapes. Because of this agreement the half-widths of experimental functions can now be interpreted in terms of an oscillatory frequency for the movement of the circularly swimming cell. The cinematographic results show a trend to chaotic behavior as the temperature of the sample is increased, with concomitant decrease in overall efficiency. This is manifested by a decrease in oscillatory frequency and translational speed.
Li, Hua; Zhang, Li-Li; Yi, Zhou; Fratini, Emiliano; Baglioni, Piero; Chen, Sow-Hsin
2015-08-15
Cement is a widely used construction material in the world. The quality and durability of aged cement pastes have a strong relationship with the water contained in it. The translational and rotational dynamics of water in ordinary Portland cement (OPC) pastes cured for 7, 14 and 30days were studied by analyzing Quasi-elastic Neutron Scattering (QENS) data. The effect of a new super-plasticizer (SP) additive was also studied by comparing the samples with and without the additive. By fitting the QENS spectra with the Jump-diffusion and Rotation-diffusion Model (JRM), six important parameters including the bound water index (BWI), the self-diffusion coefficient, D(t), the average residence time, τ0, the rotational diffusion constant, D(r), the rotational residence time, τ(r), and the mean squared displacement (MSD), 〈u(2)〉, were obtained. From these parameters, we can quantitatively follow the evolution of the bound water fraction (BWI). We can clearly see the different time ranges for the translational and rotational dynamics of water contained in the OPC pastes by τ0 and τ(r). From the MSD values compared with those of molecular dynamics simulation, we can distinguish between immobile water (mainly bound water) and mobile water, which includes confined water and ultraconfined water. Furthermore, by the fitted parameters' values and their change of slopes with increasing setting time for cement pastes with and without additive SP, it becomes clear that the effect of additive SP is to make the mobile water more confined and induce a more uniform the aging process during the evolution of the OPC pastes.
The effects of density-dependent form factors for (e, e'p) reaction in quasi-elastic region
Energy Technology Data Exchange (ETDEWEB)
Kim, K.S. [Korea Aerospace University, School of Liberal Arts and Science, Goyang (Korea, Republic of); Cheoun, Myung-Ki [Soongsil University, Department of Physics, Seoul (Korea, Republic of); Kim, Hungchong [Kookmin University, Department of General Education, Seoul (Korea, Republic of); So, W.Y. [Kangwon National University at Dogye, Department of Radiological Science, Samcheok (Korea, Republic of)
2016-04-15
Within the framework of a relativistic single particle model, the effects of density-dependent electromagnetic form factors on the exclusive (e, e'p) reaction are investigated in the quasi-elastic region. The density-dependent electromagnetic form factors are generated from a quark-meson coupling model and used to calculate the cross sections in two different densities, either at the normal density of ρ{sub 0} ∝ 0.15 fm{sup -3} or at the lower density, 0.5ρ{sub 0}. Then these cross sections are analyzed in the two different kinematics: One is that the momentum of the outgoing nucleon is along the momentum transfer. The other is that the angle between the momentum of the outgoing nucleon and the momentum transfer is varied at fixed magnitude of the momentum of the outgoing nucleon. Our theoretical differential reduced cross sections are compared with the NIKHEF data for the {sup 208}Pb(e, e'p) reaction, which is related to the probability that a bound nucleon from a given orbit can be knocked-out of the nucleus. The effects of the density-dependent form factors increase the differential cross sections for both knocked-out proton and neutron by an amount of a few percent. Moreover they are shown to be almost the same within only a few percent, i.e., nearly independent of the shell location of knockout nucleons. These results are quite consistent with the characteristics of double magic nuclei which have relatively sharp smearing in the density distribution. (orig.)
Kyriakos, Konstantinos; Philipp, Martine; Silvi, Luca; Lohstroh, Wiebke; Petry, Winfried; Müller-Buschbaum, Peter; Papadakis, Christine M
2016-05-26
The solvent dynamics of concentrated solutions of poly(N-isopropylacrylamide) (PNIPAM, 25 wt %) in water/methanol mixtures (85:15 v/v) are measured with the aim of shedding light onto the cononsolvency effect. Quasi-elastic neutron scattering (QENS) with contrast variation has been carried out at temperatures below and above the cloud point by using in the first set of experiments the mixture H2O:d-MeOD (d-MeOD denotes fully deuterated methanol) as a solvent and in the second set of experiments the mixture D2O:MeOH (MeOH denotes methanol). As a reference, bulk H2O, bulk MeOH and the mixtures H2O:d-MeOD and D2O:MeOH (both 85:15 v/v) have been investigated as well. In the PNIPAM solution in H2O:d-MeOD, two water populations are identified, namely strongly and less strongly arrested water. At the cloud point, the former is partially released from PNIPAM. The diffusion coefficient of the latter one is similar to the one in the water/methanol mixture, and its residence time decreases at the cloud point. The PNIPAM solution in D2O:MeOH reveals similar dynamics to the one in H2O:d-MeOD which may reflect that the dynamics of MeOH near the PNIPAM chain is similar to the one of H2O. The similarity may, however, partially be due to H/D exchange between D2O and MeOH. In both PNIPAM solutions, the mean-square displacement of the PNIPAM chain decreases gradually above the cloud point.
Exact ensemble density-functional theory for excited states
Yang, Zeng-hui; Pribram-Jones, Aurora; Burke, Kieron; Needs, Richard J; Ullrich, Carsten A
2014-01-01
We construct exact Kohn-Sham potentials for the ensemble density-functional theory (EDFT) of excited states from the ground and excited states of helium. The exchange-correlation potential is compared with current approximations, which miss prominent features. The ensemble derivative discontinuity is tested, and the virial theorem is proven and illustrated.
Functional Integrals and Collective Excitations in Boson-Fermion Model
Institute of Scientific and Technical Information of China (English)
YAN Jun
2006-01-01
In this paper, collective excitations in the boson-fermion model are investigated by means of functional integration method. The equations of energy gap and excitation spectrum are derived. Moreover, the Bose energy spectrum of zero wave vector Fermi fields is also calculated.
Energy Technology Data Exchange (ETDEWEB)
Wolcott, Jeremy [Univ. of Rochester, NY (United States)
2016-01-01
Appearance-type neutrino oscillation experiments, which observe the transition from muon neutrinos to electron neutrinos, promise to help answer some of the fundamental questions surrounding physics in the post-Standard-Model era. Because they wish to observe the interactions of electron neutrinos in their detectors, and because the power of current results is typically limited by their systematic uncertainties, these experiments require precise estimates of the cross-section for electron neutrino interactions. Of particular interest is the charged-current quasi-elastic (CCQE) process, which gures signi cantly in the composition of the reactions observed at the far detector. However, no experimental measurements of this crosssection currently exist for electron neutrinos; instead, current experiments typically work from the abundance of muon neutrino CCQE cross-section data and apply corrections from theoretical arguments to obtain a prediction for electron neutrinos. Veri cation of these predictions is challenging due to the di culty of constructing an electron neutrino beam, but the advent of modern high-intensity muon neutrino beams|together with the percent-level electron neutrino impurity inherent in these beams| nally presents the opportunity to make such a measurement. We report herein the rst-ever measurement of a cross-section for an exclusive state in electron neutrino scattering, which was made using the MINER A detector in the NuMI neutrino beam at Fermilab. We present the electron neutrino CCQE di erential cross-sections, which are averaged over neutrinos of energies 1-10 GeV (with mean energy of about 3 GeV), in terms of various kinematic variables: nal-state electron angle, nal-state electron energy, and the square of the fourmomentum transferred to the nucleus by the neutrino , Q^{2}. We also provide a total cross-section vs. neutrino energy. While our measurement of this process is found to be in agreement with the predictions of the GENIE
Measurement of neutron excitation functions using wide energy neutron beams
Energy Technology Data Exchange (ETDEWEB)
Loevestam, Goeran [EC-JRC-Institute for Reference Materials and Measurements (IRMM), Retieseweg 111, B-2440 Geel (Belgium)], E-mail: goeran.loevestam@ec.europa.eu; Hult, Mikael; Fessler, Andreas; Gamboni, Thierry; Gasparro, Joel; Geerts, Wouter; Jaime, Ricardo; Lindahl, Patric; Oberstedt, Stephan [EC-JRC-Institute for Reference Materials and Measurements (IRMM), Retieseweg 111, B-2440 Geel (Belgium); Tagziria, Hamid [EC-JRC-Institute for the Protection and the Security of the Citizen (IPSC), Via E. Fermi 1, I-21020 Ispra (Italy)
2007-10-11
A technique for measuring neutron excitation functions using wide energy neutron beams is explored. Samples are activated with a set of neutron fields, each covering a relatively wide energy interval and created using an ion accelerator and conventional nuclear reactions. Measured activities are determined using gamma-ray spectrometry and reduced to excitation curves using spectrum unfolding. The technique is demonstrated on the measurement of the excitation function curve up to 5.6 MeV for {sup 113}In(n,n'){sup 113}In{sup m} using the {sup 115}In(n,n'){sup 115}In{sup m} reaction as an internal standard.
Energy Technology Data Exchange (ETDEWEB)
Pakou, A.; Aslanoglou, X.; Sgouros, O.; Soukeras, V. [The University of Ioannina, Department of Physics and HINP, Ioannina (Greece); Keeley, N. [National Centre for Nuclear Research, Otwock (Poland); Pierroutsakou, D.; Boiano, A.; Parascandolo, C. [INFN, Napoli (Italy); Mazzocco, M.; Soramel, F.; Strano, E.; Torresi, D. [Universita di Padova, Dipartimento di Fisica e Astronomia, Padova (Italy); INFN, Padova (Italy); Acosta, L. [Universidad Nacional Autonoma de Mexico, Instituto de Fisica, Mexico (Mexico); INFN, Catania (Italy); Boiano, C. [INFN, Milano (Italy); Carbone, D.; Cavallaro, M. [INFN Laboratori Nazionali del Sud, Catania (Italy); Grebosz, J. [The Henryk Niewodniczanski Institute of Nuclear Physics (IFJ PAN), Krakow (Poland); La Commara, M. [INFN, Napoli (Italy); Universita di Napoli ' ' Federico II' ' , Dipartimento di Scienze Fisiche, Napoli (Italy); Manea, C. [INFN, Padova (Italy); Marquinez-Duran, G.; Martel, I. [Universidad de Huelva, Departamento de Fisica Aplicada, Huelva (Spain); Rusek, K.; Trzcinska, A. [University of Warsaw, Heavy Ion Laboratory, Warsaw (Poland); Sanchez-Benitez, A.M. [Centro de Fisica Nuclear da Universidade de Lisboa, Lisboa (Portugal); Signorini, C. [LNL, INFN, Legnaro (Italy); Stiliaris, E. [University of Athens, Institute of Accelerating Systems and Applications and Department of Physics, Athens (Greece); Watanabe, Y.X. [High Energy Accelerator Research Organization (KEK), Institute of Particle and Nuclear Studies (IPNS), Ibaraki (Japan); Yamaguchi, H. [University of Tokyo, RIKEN campus, Center for Nuclear Study (CNS), Saitama (Japan)
2015-07-15
Quasi-elastic scattering data were obtained for the radioactive nucleus {sup 8}Li on a {sup 90}Zr target at the near-barrier energy of 18.5 MeV over the angular range θ{sub lab} = 15 {sup circle} to 80 . They were analyzed within the coupled channels and coupled reaction channels frameworks pointing to a strong coupling effect for single neutron stripping, in contrast to {sup 6,} {sup 7}Li + {sup 90}Zr elastic scattering at similar energies, a non-trivial result linked to detailed differences in the structure of these Li isotopes. (orig.)
Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory
DEFF Research Database (Denmark)
Hubert, Mickaël; Jensen, Hans Jørgen Aa; Hedegård, Erik D.
2016-01-01
Range-separated hybrid methods between wave function theory and density functional theory (DFT) can provide high-accuracy results, while correcting some of the inherent flaws of both the underlying wave function theory and DFT. We here assess the accuracy for excitation energies of the nucleobases...
Gustafson, Gosta; Ster, Andras; Corgo, Tamas
2015-01-01
In order to understand the initial partonic state in proton-nucleus and electron-nucleus collisions, we investigate the total, inelastic, and (quasi-)elastic cross sections in pA and gamma-A collisions, as these observables are insensitive to possible collective effects in the final state interactions. We used as a tool the DIPSY dipole model, which is based on BFKL dynamics including non-leading effects, saturation, and colour interference, which we have extended to describe collisions of protons and virtual photons with nuclei. We present results for collisions with O, Cu, and Pb nuclei, and reproduce preliminary data on the pPb inelastic cross section at LHC by CMS and LHCb. The large NN cross section results in pA scattering that scales approximately with the area. The results are compared with conventional Glauber model calculations, and we note that the more subtle dynamical effects are more easily studied in the ratios between the total, inelastic and (quasi-)elastic cross sections. The smaller photon ...
Energy Technology Data Exchange (ETDEWEB)
Al-Wahish, Amal [Department of Physics and Astronomy, The University of Tennessee, Knoxville, Tennessee 37996-1200 (United States); Armitage, D.; Hill, B.; Mills, R.; Santodonato, L.; Herwig, K. W. [Instrument and Source Design Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37861-6475 (United States); Al-Binni, U. [Department of Physics, Astronomy and Geology, Berry College, Mount Berry, Georgia 30149 (United States); Jalarvo, N. [Forschungszentrum Jülich GmbH, Jülich Centre for Neutron Science (JCNS), Outstation at Spallation Neutron Source (SNS), and Chemical and Engineering Materials Division, Neutron Sciences Directorate, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6473 (United States); Mandrus, D. [Department of Physics and Astronomy, The University of Tennessee, Knoxville, Tennessee 37996-1200 (United States); Department of Materials Science and Engineering, The University of Tennessee, Knoxville, Tennessee 37996-1200 (United States); Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6100 (United States)
2015-09-15
A design for a sample cell system suitable for high temperature Quasi-Elastic Neutron Scattering (QENS) experiments is presented. The apparatus was developed at the Spallation Neutron Source in Oak Ridge National Lab where it is currently in use. The design provides a special sample cell environment under controlled humid or dry gas flow over a wide range of temperature up to 950 °C. Using such a cell, chemical, dynamical, and physical changes can be studied in situ under various operating conditions. While the cell combined with portable automated gas environment system is especially useful for in situ studies of microscopic dynamics under operational conditions that are similar to those of solid oxide fuel cells, it can additionally be used to study a wide variety of materials, such as high temperature proton conductors. The cell can also be used in many different neutron experiments when a suitable sample holder material is selected. The sample cell system has recently been used to reveal fast dynamic processes in quasi-elastic neutron scattering experiments, which standard probes (such as electrochemical impedance spectroscopy) could not detect. In this work, we outline the design of the sample cell system and present results demonstrating its abilities in high temperature QENS experiments.
Energy Technology Data Exchange (ETDEWEB)
Linden, Steven K. [Yale Univ., New Haven, CT (United States)
2011-01-01
Charged current single pion production (CCπ^{+}) and charged current quasi-elastic scattering (CCQE) are the most abundant interaction types for neutrinos at energies around 1 GeV, a region of great interest to oscillation experiments. The cross-sections for these processes, however, are not well understood in this energy range. This dissertation presents a measurement of the ratio of CCπ^{+} to CCQE cross-sections for muon neutrinos on mineral oil (CH_{2}) in the MiniBooNE experiment. The measurement is presented here both with and without corrections for hadronic re-interactions in the target nucleus and is given as a function of neutrino energy in the range 0.4 GeV < E_{ν} < 2.4 GeV. With more than 46,000 CCπ^{+} events collected in MiniBooNE, and with a fractional uncertainty of roughly 11% in the region of highest statistics, this measurement represents a dramatic improvement in statistics and precision over previous CCπ^{+} and CCQE measurements.
Energy Technology Data Exchange (ETDEWEB)
Mihovilovic, Miha [Univ. of Ljubljana (Slovenia)
2012-01-01
This thesis is dedicated to a study of a spin-isospin structure of the polarized ^{3}He. First, an introduction to the spin structure of ^{3}He is given, followed by a brief overview of past experiments. The main focus of the thesis is the E05-102 experiment at Jefferson Lab, in which the reactions ${}^3\\vec{He}(\\vec{e},e' d)$ and ${}^3\\vec{He}(\\vec{e},e' p)$ in the quasi-elastic region were studied. The purpose of this experiment was to better understand the effects of the S'- and D-state contributions to the ^{3}He ground-state wave-functions by a precise measurement of beam-target asymmetries A_{x} and A_{z} in the range of recoil momenta from 0 to about 300 MeV/c. The experimental equipment utilized in these measurements is described, with special attention devoted to the calibration of the hadron spectrometer, BigBite. Results on the measured asymmetries are presented, together with first attempts at their comparison to the state-of-the art Faddeev calculations. The remaining open problems and challenges for future work are also discussed.
Excitations and benchmark ensemble density functional theory for two electrons
Pribram-Jones, Aurora; Trail, John R; Burke, Kieron; Needs, Richard J; Ullrich, Carsten A
2014-01-01
A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange (SEHX), is derived. Exact conditions that are proven include the signs of the correlation energy components, the virial theorem for both exchange and correlation, and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.
Excitations and benchmark ensemble density functional theory for two electrons
Energy Technology Data Exchange (ETDEWEB)
Pribram-Jones, Aurora; Burke, Kieron [Department of Chemistry, University of California-Irvine, Irvine, California 92697 (United States); Yang, Zeng-hui; Ullrich, Carsten A. [Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211 (United States); Trail, John R.; Needs, Richard J. [Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE (United Kingdom)
2014-05-14
A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two-electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange, is derived. Exact conditions that are proven include the signs of the correlation energy components and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.
Energy Technology Data Exchange (ETDEWEB)
Mayer, Nathan Samuel [Indiana Univ., Bloomington, IN (United States)
2011-12-05
The Main Injector Neutrino Oscillation Search (MINOS) is a two detector, long baseline neutrino oscillation experiment. The MINOS near detector is an ironscintillator tracking/sampling calorimeter and has recorded the world’s largest data set of neutrino interactions in the 0-5 GeV region. This high statistics data set is used to make precision measurements of neutrino interaction cross-sections on iron. The Q^{2} dependence in charged current quasi-elastic (CCQE) scattering probes the axial and vector structure (form factor) of the nucleon/nuclear target, and nuclear effects in neutrino scattering. Presented here is a study of the MINOS Data that will introduce a method that improves the existing MINOS CCQE analysis. This analysis uses an additional CCQE dominated sub-sample from a different kinematic region to reduce correlations between fit parameters in the existing MINOS CCQE analysis. The measured value of the axial-vector mass is M^{QE} _{A} = 1.312^{+0.037} _{-0.038}(fit)^{+0.123} _{-0.265}(syst.) GeV.
Zhang, Y -W; Mihovilovič, M; Jin, G; Allada, K; Anderson, B; Annand, J R M; Averett, T; Boeglin, W; Bradshaw, P; Camsonne, A; Canan, M; Cates, G D; Chen, C; Chen, J P; Chudakov, E; De Leo, R; Deng, X; Deur, A; Dutta, C; Fassi, L El; Flay, D; Frullani, S; Garibaldi, F; Gao, H; Gilad, S; Gilman, R; Glamazdin, O; Golge, S; Gomez, J; Hansen, O; Higinbotham, D W; Holmstrom, T; Huang, J; Ibrahim, H; de Jager, C W; Jensen, E; Jiang, X; John, J St; Jones, M; Kang, H; Katich, J; Khanal, H P; King, P; Korsch, W; LeRose, J; Lindgren, R; Lu, H -J; Luo, W; Markowitz, P; Meziane, M; Michaels, R; Moffit, B; Monaghan, P; Muangma, N; Nanda, S; Norum, B E; Pan, K; Parno, D; Piasetzky, E; Posik, M; Punjabi, V; Puckett, A J R; Qian, X; Qiang, Y; Qiu, X; Riordan, S; Ron, G; Saha, A; Sawatzky, B; Schiavilla, R; Schoenrock, B; Shabestari, M; Shahinyan, A; Širca, S; Subedi, R; Sulkosky, V; Tobias, W A; Tireman, W; Urciuoli, G M; Wang, D; Wang, K; Wang, Y; Watson, J; Wojtsekhowski, B; Ye, Y; Ye, Z; Zhan, X; Zhang, Y; Zheng, X; Zhao, B; Zhu, L
2015-01-01
We report the first measurement of the target single-spin asymmetry, $A_y$, in quasi-elastic scattering from the inclusive reaction $^3$He$^{\\uparrow}(e,e^\\prime)$ on a $^3$He gas target polarized normal to the lepton scattering plane. Assuming time-reversal invariance, this asymmetry is strictly zero for one-photon exchange. A non-zero $A_y$ can arise from the interference between the one- and two-photon exchange processes which is sensitive to the details of the sub-structure of the nucleon. An experiment recently completed at Jefferson Lab yielded asymmetries with high statistical precision at $Q^{2}=$ 0.13, 0.46 and 0.97 GeV$^{2}$. These measurements demonstrate, for the first time, that the $^3$He asymmetry is clearly non-zero and negative with a statistical significance of (8-10)$\\sigma$. Using measured proton-to-$^{3}$He cross-section ratios and the effective polarization approximation, neutron asymmetries of $-$(1-3)% were obtained. The neutron asymmetry at high $Q^2$ is related to moments of the Gene...
Energy Technology Data Exchange (ETDEWEB)
Zhang, Yawei [Rutgers
2013-10-01
A measurement of the inclusive target single-spin asymmetry has been performed using the quasi-elastic {sup 3}He{up_arrow}(e,e') reaction with a vertically polarized {sup 3}He target at Q{sup 2} values of 0.13, 0.46 and 0.97 GeV{sup 2}. This asymmetry vanishes under the one photon exchange assumption. But the interference between two-photon exchange and one-photon exchange gives rise to an imaginary amplitude, so that a non-zero A{sub y} is allowed. The experiment, conducted in Hall A of Jefferson Laboratory in 2009, used two independent spectrometers to simultaneously measure the target single-spin asymmetry. Using the effective polarization approximation, the neutron single-spin asymmetries were extracted from the measured {sup 3}He asymmetries. The measurement is to establish a non-vanishing A{sub y}. Non-zero asymmetries were observed at all Q{sup 2} points, and the overall precision is an order of magnitude improved over the existing proton data. The data provide new constraints on Generalized Parton Distribution (GPD) models and new information on the dynamics of the two-photon exchange process.
Energy Technology Data Exchange (ETDEWEB)
Sniechowski, M. [Laboratoire de Spectrometrie Physique, UMR5588 (CNRS-UJF), Universite J. Fourier, Grenoble I, Domaine Universitaire, B.P. 87, 38402 St. Martin d' Heres, Cedex (France); Faculty of Physics and Nuclear Techniques, AGH University of Science and Technology, Al. Mickiewicza 30, 30-059 Cracow (Poland); Djurado, D. [Laboratoire de Physique des Metaux Synthetiques, CEA Grenoble, DRFMC/SI3M/SPrAM, UMR 5819 (CEA/CNRS/UJF), 17 Rue des Martyrs, 38054 Grenoble, Cedex 9 (France)], E-mail: djurado@drfmc.ceng.cea.fr; Bee, M. [Laboratoire de Spectrometrie Physique, UMR5588 (CNRS-UJF), Universite J. Fourier, Grenoble I, Domaine Universitaire, B.P. 87, 38402 St. Martin d' Heres, Cedex (France); Institut Laue Langevin, 6 rue Jules Horovitz, B.P. 156, 38042 Grenoble, Cedex 9 (France); Gonzalez, M.A. [Institut Laue Langevin, 6 rue Jules Horovitz, B.P. 156, 38042 Grenoble, Cedex 9 (France); Johnson, M.R. [Institut Laue Langevin, 6 rue Jules Horovitz, B.P. 156, 38042 Grenoble, Cedex 9 (France); Rannou, P. [Laboratoire de Physique des Metaux Synthetiques, CEA Grenoble, DRFMC/SI3M/SPrAM, UMR 5819 (CEA/CNRS/UJF), 17 Rue des Martyrs, 38054 Grenoble, Cedex 9 (France); Dufour, B. [Laboratoire de Physique des Metaux Synthetiques, CEA Grenoble, DRFMC/SI3M/SPrAM, UMR 5819 (CEA/CNRS/UJF), 17 Rue des Martyrs, 38054 Grenoble, Cedex 9 (France); Luzny, W. [Faculty of Physics and Nuclear Techniques, AGH University of Science and Technology, Al. Mickiewicza 30, 30-059 Cracow (Poland)
2005-10-31
Dynamics of counter-ions in poly(aniline) doped with di-(2-butoxyethoxyethyl)ester of 4-sulfophthalic acid have been simulated using force field based molecular dynamics involving a semi-empirical charge equilibration procedure and charge rescaling based on DFT calculations. Due to particular relaxational and structural characteristics of such 'plastdoped' poly(anilines), these simulations have proved to be a very effective tool for reproducing the main structural and dynamic features of the material. The experiment/simulation comparison for dynamics is very good in the 10{sup -10}-10{sup -13} s time range. In particular, mean square displacements extracted from the molecular dynamics simulations for atoms in the counter-ions are in good agreement with the analytical model used to analyse the quasi-elastic neutron scattering data. The use of a larger simulation box and longer simulation time give good agreement in the extended time domain and reveal a dynamical heterogeneity between the counter-ions that was not foreseen in the analytical model.
Band Excitation in Scanning Probe Microscopy: Recognition and Functional Imaging
Energy Technology Data Exchange (ETDEWEB)
Jesse, Stephen [ORNL; Vasudevan, Dr. Rama [Oak Ridge National Laboratory (ORNL); Collins, Liam [University College, Dublin; Strelcov, Evgheni [ORNL; Okatan, Mahmut B [ORNL; Belianinov, Alex [ORNL; Baddorf, Arthur P [ORNL; Proksch, Roger [Asylum Research, Santa Barbara, CA; Kalinin, Sergei V [ORNL
2014-01-01
Field confinement at the junction between a biased scanning probe microscope s (SPM) tip and solid surface enables local probing of various bias-induced transformations such as polarization switching, ionic motion, or electrochemical reactions to name a few. The nanoscale size of the biased region is smaller or comparable to features like grain boundaries and dislocations, potentially allows for the study of kinetics and thermodynamics at the level of a single defect. In contrast to classical statistically averaged approaches, this allows one to link structure to functionality and deterministically decipher associated mesoscopic and atomistic mechanisms. Furthermore, this type of information can serve as a fingerprint of local material functionality, allowing for local recognition imaging. Here, current progress in multidimensional SPM techniques based on band-excitation time and voltage spectroscopies is illustrated, including discussions on data acquisition, dimensionality reduction, and visualization along with future challenges and opportunities for the field.
Indian Academy of Sciences (India)
J Colmenero; A Arbe; F Alvarez; A Narros; D Richter; M Monkenbush; B Farago
2004-07-01
The combination of molecular dynamics simulations and neutron scattering measurements on three different glass-forming polymers (polyisoprene, poly(vinyl ethylene) and polybutadiene) has allowed to establish the existence of a crossover from Gaussian to non-Gaussian behavior for the incoherent scattering function in the -relaxation regime. The deviation from Gaussian behavior observed can be reproduced assuming the existence of a distribution of discrete jump lengths underlying the sublinear diffusion of the atomic motions during the structural relaxation.
Gamma-ray strength functions in thermally excited rotating nuclei
Døssing, T; Maj, A; Matsuo, M; Vigezzi, E; Bracco, A; Leoni, S; Broglia, R A
2001-01-01
A general discussion and illustration is given of strength functions for rotational transitions in two-dimensional E(gamma_1) x E(gamma_2) spectra. Especially, a narrow component should be proportional to the compound damping width, related to the mixing of basis rotational bands into compound bands with fragmented transition strength. Three E(gamma_1) x E(gamma_2) spectra are made by setting gates on triple coincidences, selecting cascades which feed into specific low-lying bands in the nucleus 168Hf. In each of the gated spectra, we find a ridge, carrying about 100 decay paths. This ridge is ascribed to rotational transitions in the excitation energy range of 1.0 to 1.5 MeV above the yrast line. The FWHM of the ridges are around 40 keV, about a factor of two smaller than calculated on the basis of mixed cranked mean field bands.
Excitation function calculations for α + 93Nb nuclear reactions
Yiğit, M.; Tel, E.; Sarpün, İ. H.
2016-10-01
In this study, the excitation functions of alpha-induced reactions on the 93Nb target nucleus were calculated by using ALICE-ASH code. The hybrid model, Weisskopf-Ewing model and geometry dependent hybrid model in this code were used to understand the alpha-niobium interaction. The contribution on the nuclear interaction of compound and pre-compound processes, with variation of the incident alpha particle energy, was presented. Furthermore, the reaction cross sections were calculated by using different level density models such as Superfluid nuclear model, Fermi gas model and Kataria-Ramamurthy Fermi gas model. Obtaining a good agreement between the calculated and the measured cross sections, the exciton numbers and the nuclear level density models were varied. Finally, the proper choice of the exciton numbers and the nuclear level density models was found to be quite important in order to obtain the more realistic cross section values.
Functional Assessment of Corticospinal System Excitability in Karate Athletes.
Directory of Open Access Journals (Sweden)
Fiorenzo Moscatelli
Full Text Available To investigate the involvement of the primary motor cortex (M1 in the coordination performance of karate athletes through transcranial magnetic stimulation (TMS.Thirteen right-handed male karate athletes (25.0±5.0 years and 13 matched non-athlete controls (26.7±6.2 years were enrolled. A single-pulse TMS was applied using a figure-eight coil stimulator. Resting motor threshold (rMT was determined. Surface electromyography was recorded from the first dorsal interosseous muscle. Motor evoked potential (MEP latencies and amplitudes at rMT, 110%, and 120% of rMT were considered. Functional assessment of the coordination performance was assessed by in-phase (IP and anti-phase (AP homolateral hand and foot coordination tasks performed at 80, 120, and 180 bpm.Compared to controls, athletes showed lower rMT (p<0.01, shorter MEP latency (p<0.01 and higher MEP amplitude (p<0.01, with a significant correlation (r = 0.50, p<0.01 between rMT and MEP latency. Coordination decreased with increasing velocity, and better IP performances emerged compared to AP ones (p<0.001. In general, a high correlation between rMT and coordination tasks was found for both IP and AP conditions.With respect to controls, karate athletes present a higher corticospinal excitability indicating the presence of an activity-dependent alteration in the balance and interactions between inhibitory and facilitatory circuits determining the final output from the M1. Furthermore, the high correlation between corticospinal excitability and coordination performance could support sport-specific neurophysiological arrangements.
Is There a Linear Building Transfer Function for Small Excitation?
Clinton, J. F.; Heaton, T. H.
2003-12-01
In the absence of actual building accelerometer data, the linear response of a structure to strong ground motion is estimated by the convolution of the dynamic response of the structure with an input ground motion. The input motion is usually provided by a local `reference' station record. In this study, we look at whether actual recorded ground motion at two instrumented buildings with well studied dynamic properties can be satisfactorily modeled using a local ground station. All stations record continuous 24-bit data streams on the CISN network, so analysis of a variety of weak earthquake motions, as well as ambient noise, is possible. Our buildings are the 9-story reinforced concrete Millikan Library (CISN Station MIK) and the 3-story braced steel frame Broad Center (CBC), both on the Caltech Campus. Motions recorded on their upper floors are compared with motions from ground stations located in the basement of a lightweight wood-frame house (GSA), and in a subsurface vault (CRP). All stations are within 200m of each other. Recent work using the new continuous datastream indicates that the natural frequencies of these structures can vary by up to 5% during normal ambient conditions, due to such factors as changing building usage, diurnal temperature variation, and wind/rainfall events. These shifts can be sudden, and models of building motions are sensitive to these previously un-documented changes. Further, during stronger motions, such as forced vibration testing, and minor earthquake shaking, natural frequencies are shown to drop by up to 10% (2003 M5.4 Big Bear Earthquake, Δ = 119km), with near-instantaneous recovery once the excitation is over. Moderate earthquakes can temporarily reduce frequencies by up to 30% with no apparent structural damage (1971 M6.6 San Fernando Earthquake, Δ = 31km). Post-event permanent reductions of about 10% have been observed. The ability to monitor these evolving dynamic characteristics makes a re-evaluation of the
Giesbertz, K J H; Pernal, K; Gritsenko, O V; Baerends, E J
2009-03-21
Time-dependent density functional theory in its current adiabatic implementations exhibits three striking failures: (a) Totally wrong behavior of the excited state surface along a bond-breaking coordinate, (b) lack of doubly excited configurations, affecting again excited state surfaces, and (c) much too low charge transfer excitation energies. We address these problems with time-dependent density matrix functional theory (TDDMFT). For two-electron systems the exact exchange-correlation functional is known in DMFT, hence exact response equations can be formulated. This affords a study of the performance of TDDMFT in the TDDFT failure cases mentioned (which are all strikingly exhibited by prototype two-electron systems such as dissociating H(2) and HeH(+)). At the same time, adiabatic approximations, which will eventually be necessary, can be tested without being obscured by approximations in the functional. We find the following: (a) In the fully nonadiabatic (omega-dependent, exact) formulation of linear response TDDMFT, it can be shown that linear response (LR)-TDDMFT is able to provide exact excitation energies, in particular, the first order (linear response) formulation does not prohibit the correct representation of doubly excited states; (b) within previously formulated simple adiabatic approximations the bonding-to-antibonding excited state surface as well as charge transfer excitations are described without problems, but not the double excitations; (c) an adiabatic approximation is formulated in which also the double excitations are fully accounted for.
Multiple-resonance local wave functions for accurate excited states in quantum Monte Carlo
Zulfikri, Habiburrahman; Amovilli, Claudio; Filippi, Claudia
2016-01-01
We introduce a novel class of local multideterminant Jastrow–Slater wave functions for the efficient and accurate treatment of excited states in quantum Monte Carlo. The wave function is expanded as a linear combination of excitations built from multiple sets of localized orbitals that correspond to
Energy Technology Data Exchange (ETDEWEB)
Hurtado Anampa, Kenyi Paolo [Rio de Janeiro, CBPF
2016-01-01
The MINERvA Experiment (Main Injector Experiment v ₋ A interaction) [1] is a highly segmented detector of neutrinos, able to record events with high precision (over than thirteen million event in a four year run), using the NuMI Beam (Neutrino Main Injector) at the Fermi National Accelerator Laboratory [2]. This thesis presents a measurement of the Charged Current Quasi-Elastic Like1 vμ interaction on polystyrene scintillator (CH) in the MINERvA experiment with neutrino energies between 1.5 and 10 GeV. We use data taken between2 March 2010 and April 2012. The interactions were selected by requiring a negative muon, a reconstructed and identified proton, no michel electrons in the final state (in order to get rid of soft pions decaying) and a low calorimetric recoil energy away from the interaction vertex. The analysis is performed on 66,214 quasi-elastic like event candidates in the detectors tracker region with an estimated purity of 74%. The final measurement reported is a double differential cross sections in terms of the muon longitudinal and transversal momentum observables.
Yang, Jiashi; Jin, Zhihe; Li, Jiangyu
2008-07-01
We show that functionally graded piezoelectric materials can be used to make modal actuators through theoretical analyses of the excitation of extensional motion in an elastic rod and Rayleigh surface waves over an elastic half-plane. The results suggest alternatives with certain advantages for the excitation of bulk and surface acoustic waves.
The Hawkes process with different excitation functions and its asymptotoc behavior
DEFF Research Database (Denmark)
Fierro, Raúl; Leiva, Víctor; Møller, Jesper
The standard Hawkes process is constructed from a homogeneous Poisson process and using the same exciting function for dierent generations of offspring. We propose an extension of this process by considering different exciting functions. This consideration could be important to be taken into acco......The standard Hawkes process is constructed from a homogeneous Poisson process and using the same exciting function for dierent generations of offspring. We propose an extension of this process by considering different exciting functions. This consideration could be important to be taken...... into account in a number of fields; e.g. in seismology, where main shocks produce aftershocks with possibly different intensities. The main results are devoted to the asymptotic behavior of this extension of the Hawkes process. Indeed, a law of large numbers and a central limit theorem are stated...
Excited state surfaces in density functional theory: a new twist on an old problem.
Wiggins, Paul; Williams, J A Gareth; Tozer, David J
2009-09-07
Excited state surfaces in density functional theory and the problem of charge transfer are considered from an orbital overlap perspective. For common density functional approximations, the accuracy of the surface will not be uniform if the spatial overlap between the occupied and virtual orbitals involved in the excitation has a strong conformational dependence; the excited state surface will collapse toward the ground state in regions where the overlap is very low. This characteristic is used to predict and to provide insight into the breakdown of excited state surfaces in the classic push-pull 4-(dimethylamino)benzonitrile molecule, as a function of twist angle. The breakdown is eliminated using a Coulomb-attenuated functional. Analogous situations will arise in many molecules.
Multiple-Resonance Local Wave Functions for Accurate Excited States in Quantum Monte Carlo.
Zulfikri, Habiburrahman; Amovilli, Claudio; Filippi, Claudia
2016-03-08
We introduce a novel class of local multideterminant Jastrow-Slater wave functions for the efficient and accurate treatment of excited states in quantum Monte Carlo. The wave function is expanded as a linear combination of excitations built from multiple sets of localized orbitals that correspond to the bonding patterns of the different Lewis resonance structures of the molecule. We capitalize on the concept of orbital domains of local coupled-cluster methods, which is here applied to the active space to select the orbitals to correlate and construct the important transitions. The excitations are further grouped into classes, which are ordered in importance and can be systematically included in the Jastrow-Slater wave function to ensure a balanced description of all states of interest. We assess the performance of the proposed wave function in the calculation of vertical excitation energies and excited-state geometry optimization of retinal models whose π → π* state has a strong intramolecular charge-transfer character. We find that our multiresonance wave functions recover the reference values of the total energies of the ground and excited states with only a small number of excitations and that the same expansion can be flexibly used at very different geometries. Furthermore, significant computational saving can also be gained in the orbital optimization step by selectively mixing occupied and virtual orbitals based on spatial considerations without loss of accuracy on the excitation energy. Our multiresonance wave functions are therefore compact, accurate, and very promising for the calculation of multiple excited states of different character in large molecules.
2007-01-01
Recently, time-dependent current-density functional theory has been extended to include the dynamical interaction of quantum systems with external environments [Phys. Rev. Lett. {\\bf 98}, 226403 (2007)]. Here we show that such a theory allows us to study a fundamentally important class of phenomena previously inaccessible by standard density-functional methods: the decay of excited systems. As an example we study the decay of an ensemble of excited He atoms, and discuss these results in the c...
DEFF Research Database (Denmark)
Hubert, Mickaël; Hedegård, Erik D.; Jensen, Hans Jørgen Aa
2016-01-01
inadequate when the molecule has near-degeneracies and/or low-lying double-excited states. To address these issues we have recently proposed multiconfiguration short-range density-functional theory-MC-srDFT-as a new tool in the toolbox. While initial applications for systems with multireference character......-srDFT for a selected benchmark set of electronic excitations of organic molecules, covering the most common types of organic chromophores. This investigation confirms the expectation that the MC-srDFT method is accurate for a broad range of excitations and comparable to accurate wave function methods such as CASPT2...
van Meer, R.; Gritsenko, O. V.; Baerends, E. J.
2015-10-01
Linear response density matrix functional theory has been shown to solve the main problems of time-dependent density functional theory (deficient in case of double, charge transfer and bond breaking excitations). However, the natural orbitals preclude the description of excitations as (approximately) simple orbital-to-orbital transitions: many weakly occupied 'virtual' natural orbitals are required to describe the excitations. Kohn-Sham orbitals on the other hand afford for many excitations such a simple orbital description. In this communication we show that a transformation of the set of weakly occupied NOs can be defined such that the resulting natural excitation orbitals (NEOs) restore the single orbital transition structure for excitations generated by the linear response DMFT formalism.
DEFF Research Database (Denmark)
Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.;
2008-01-01
Time-dependent density functional theory (TD-DFT) and DFT-based multireference configuration interaction (DFT/MRCI) calculations are reported for a recently proposed benchmark set of 28 medium-sized organic molecules. Vertical excitation energies, oscillator strengths, and excited-state dipole...... moments are computed using the same geometries (MP2/6-31G*) and basis set (TZVP) as in our previous ab initio benchmark study on electronically excited states. The results from TD-DFT (with the functionals BP86, B3LYP, and BHLYP) and from DFT/MRCI are compared against the previous high-level ab initio...
$^{35}$Cl+$^{12}$C asymmetrical fission excitation functions
Beck, C; Nouicer, R; Matsuse, T; Djerroud, B; Freeman, R M; Haas, F; Hachem, A; Morsad, A; Youlal, M; Sanders, S J; Dayras, R; Berthoumieux, E; Legrain, R; Pollacco, E C; Cavallaro, S; De Filippo, E; Lanzanò, G; Pagano, A; Sperduto, M L; Cavallaro, Sl
1996-01-01
The fully energy-damped yields from the ^{35}Cl+^{12}C reaction have been systematically investigated using particle-particle coincidence techniques at a ^{35}Cl bombarding energy of \\sim 8 MeV/nucleon. The fragment-fragment correlation data show that the majority of events arises from a binary-decay process with rather large numbers of secondary light-charged particles emitted from the two excited exit fragments. No evidence is observed for ternary break-up events. The binary-process results of the present measurement, along with those of earlier, inclusive experimental data obtained at several lower bombarding energies are compared with predictions of two different kinds of statistical model calculations. These calculations are performed using the transition-state formalism and the Extended Hauser-Feshbach method and are based on the available phase space at the saddle point and scission point of the compound nucleus, respectively. The methods give comparable predictions and are both in good agreement with ...
35Cl+12C asymmetrical fission excitation functions
Beck, C.; Mahboub, D.; Nouicer, R.; Matsuse, T.; Djerroud, B.; Freeman, R. M.; Haas, F.; Hachem, A.; Morsad, A.; Youlal, M.; Sanders, S. J.; Dayras, R.; Wieleczko, J. P.; Berthoumieux, E.; Legrain, R.; Pollacco, E.; Cavallaro, Sl.; de Filippo, E.; Lanzanó, G.; Pagano, A.; Sperduto, M. L.
1996-07-01
The fully energy-damped yields from the 35Cl+12C reaction have been systematically investigated using particle-particle coincidence techniques at a 35Cl bombarding energy of ~8 MeV/nucleon. The fragment-fragment correlation data show that the majority of events arises from a binary-decay process with rather large numbers of secondary light-charged particles emitted from the two excited exit fragments. No evidence is observed for ternary break-up events. The binary-process results of the present measurement, along with those of earlier, inclusive experimental data obtained at several lower bombarding energies are compared with predictions of two different kinds of statistical model calculations. These calculations are performed using the transition-state formalism and the extended Hauser-Feshbach method and are based on the available phase space at the saddle point and scission point of the compound nucleus, respectively. The methods give comparable predictions and are both in good agreement with the experimental results thus confirming the fusion-fission origin of the fully damped yields. The similarity of the predictions for the two models supports the claim that the scission point configuration is very close to that of the saddle point for the light 47V compound system. The results also give further support for the specific mass-asymmetry-dependent fission barriers needed in the transition-state calculation.
Electromagnetic and neutral-weak response functions of 4He and 12C
Lovato, A; Carlson, J; Pieper, Steven C; Schiavilla, R
2015-01-01
Ab initio calculations of the quasi-elastic electromagnetic and neutral-weak response functions of 4He and 12C are carried out for the first time. They are based on a realistic approach to nuclear dynamics, in which the strong interactions are described by two- and three-nucleon potentials and the electroweak interactions with external fields include one- and two-body terms. The Green's function Monte Carlo method is used to calculate directly the Laplace transforms of the response functions, and maximum-entropy techniques are employed to invert the resulting imaginary-time correlation functions with associated statistical errors. The theoretical results, confirmed by experiment in the electromagnetic case, show that two-body currents generate excess transverse strength from threshold to the quasi-elastic to the dip region and beyond. These findings challenge the conventional picture of quasi-elastic inclusive scattering as being largely dominated by single-nucleon knockout processes.
Hoyer, Chad E; Ghosh, Soumen; Truhlar, Donald G; Gagliardi, Laura
2016-02-04
A correct description of electronically excited states is critical to the interpretation of visible-ultraviolet spectra, photochemical reactions, and excited-state charge-transfer processes in chemical systems. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory and a new kind of density functional called an on-top density functional. Here, we show that MC-PDFT with a first-generation on-top density functional performs as well as CASPT2 for an organic chemistry database including valence, Rydberg, and charge-transfer excitations. The results are very encouraging for practical applications.
Institute of Scientific and Technical Information of China (English)
无
2000-01-01
In most of real operational conditions only response data are measurable while the actual excitations are unknown, so modal parameter must be extracted only from responses. This paper gives a theoretical formulation for the cross-correlation functions and cross-power spectra between the outputs under the assumption of white-noise excitation. It widens the field of modal analysis under ambient excitation because many classical methods by impulse response functions or frequency response functions can be used easily for modal analysis under unknown excitation. The Polyreference Complex Exponential method and Eigensystem Realization Algorithm using cross-correlation functions in time domain and Orthogonal Polynomial method using cross-power spectra in frequency domain are applied to a steel frame to extract modal parameters under operational conditions. The modal properties of the steel frame from these three methods are compared with those from frequency response functions analysis. The results show that the modal analysis method using cross-correlation functions or cross-power spectra presented in this paper can extract modal parameters efficiently under unknown excitation.
Test Run to Measure Excitation Function by Using HIRFL-RIBLL System
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
The discovery of excitation function fluctuation in dissipative heary ion collisions(DHIC)is as important as the discovery of DHIC itself.Many quantitative interpretation of DHIC data only are restricted to the deseription of the energy averaged differential cross sections.However,the description of physical systems should involve both the analysis of averaged values and fluctuations of observables.The phenomenon of excitation
Hinterberger, F; Altmeier, M; Bauer, F; Bisplinghoff, J; Büsser, K; Busch, M; Colberg, T; Diehl, O; Dohrmann, F; Engelhardt, H P; Eversheim, P D; Felden, O; Gebel, R; Glende, M; Greiff, J; Gross-Hardt, R; Hinterberger, F; Jahn, R; Jonas, E; Krause, H; Langkau, R; Lindemann, T; Lindlein, J; Maier, R; Maschuw, R; Mayer-Kuckuk, T; Meinerzhagen, A; Naehle, O; Prasuhn, D; Rohdjess, H; Rosendaal, D; Von Rossen, P; Schirm, N; Schulz-Rojahn, M; Schwarz, V; Scobel, W; Trelle, H J; Weise, E; Wellinghausen, A; Woller, K; Ziegler, R
2000-01-01
The EDDA experiment at the cooler synchrotron COSY measures proton-proton elastic scattering excitation functions in the momentum range 0.8 - 3.4 GeV/c. In phase 1 of the experiment, spin-averaged differential cross sections were measured continuously during acceleration with an internal polypropylene (CH sub 2) fiber target, taking particular care to monitor luminosity as a function of beam momentum. In phase 2, excitation functions of the analyzing power A sub N and the polarization correlation parameters A sub N sub N , A sub S sub S and A sub S sub L are measured using a polarized proton beam and a polarized atomic hydrogen beam target. The paper presents recent d sigma/d OMEGA and A sub N data. The results provide excitation functions and angular distributions of high precision and internal consistency. No evidence for narrow structures was found. The data are compared to recent phase shift solutions.
Energy Technology Data Exchange (ETDEWEB)
Shamim, Md; Harbola, Manoj K, E-mail: sami@iitk.ac.i, E-mail: mkh@iitk.ac.i [Department of Physics, Indian Institute of Technology, Kanpur 208 016 (India)
2010-11-14
Transition energies of a new class of excited states (two-gap systems) of various atoms are calculated in time-independent density functional formalism by using a recently proposed local density approximation exchange energy functional for excited states. It is shown that the excitation energies calculated with this functional compare well with those calculated with exact exchange theories.
Assessing Accuracy of Exchange-Correlation Functionals for the Description of Atomic Excited States
Makowski, Marcin; Hanas, Martyna
2016-09-01
The performance of exchange-correlation functionals for the description of atomic excitations is investigated. A benchmark set of excited states is constructed and experimental data is compared to Time-Dependent Density Functional Theory (TDDFT) calculations. The benchmark results show that for the selected group of functionals good accuracy may be achieved and the quality of predictions provided is competitive to computationally more demanding coupled-cluster approaches. Apart from testing the standard TDDFT approaches, also the role of self-interaction error plaguing DFT calculations and the adiabatic approximation to the exchange-correlation kernels is given some insight.
Pernal, Katarzyna
2012-05-14
Time-dependent density functional theory (TD-DFT) in the adiabatic formulation exhibits known failures when applied to predicting excitation energies. One of them is the lack of the doubly excited configurations. On the other hand, the time-dependent theory based on a one-electron reduced density matrix functional (time-dependent density matrix functional theory, TD-DMFT) has proven accurate in determining single and double excitations of H(2) molecule if the exact functional is employed in the adiabatic approximation. We propose a new approach for computing excited state energies that relies on functionals of electron density and one-electron reduced density matrix, where the latter is applied in the long-range region of electron-electron interactions. A similar approach has been recently successfully employed in predicting ground state potential energy curves of diatomic molecules even in the dissociation limit, where static correlation effects are dominating. In the paper, a time-dependent functional theory based on the range-separation of electronic interaction operator is rigorously formulated. To turn the approach into a practical scheme the adiabatic approximation is proposed for the short- and long-range components of the coupling matrix present in the linear response equations. In the end, the problem of finding excitation energies is turned into an eigenproblem for a symmetric matrix. Assignment of obtained excitations is discussed and it is shown how to identify double excitations from the analysis of approximate transition density matrix elements. The proposed method used with the short-range local density approximation (srLDA) and the long-range Buijse-Baerends density matrix functional (lrBB) is applied to H(2) molecule (at equilibrium geometry and in the dissociation limit) and to Be atom. The method accounts for double excitations in the investigated systems but, unfortunately, the accuracy of some of them is poor. The quality of the other
Mewes, Stefanie A; Plasser, Felix; Dreuw, Andreas
2015-11-01
Excited-state descriptors based on the one-particle transition density matrix referring to the exciton picture have been implemented for time-dependent density functional theory. State characters such as local, extended ππ(∗), Rydberg, or charge transfer can be intuitively classified by simple comparison of these descriptors. Strong effects of the choice of the exchange-correlation kernel on the physical nature of excited states can be found and decomposed in detail leading to a new perspective on functional performance and the design of new functionals.
Volz, Lukas J; Sarfeld, Anna-Sophia; Diekhoff, Svenja; Rehme, Anne K; Pool, Eva-Maria; Eickhoff, Simon B; Fink, Gereon R; Grefkes, Christian
2015-03-01
Cerebral ischemia triggers a cascade of cellular processes, which induce neuroprotection, inflammation, apoptosis and regeneration. At the neural network level, lesions concomitantly induce cerebral plasticity. Yet, many stroke survivors are left with a permanent motor deficit, and only little is known about the neurobiological factors that determine functional outcome after stroke. Transcranial magnetic stimulation (TMS) and magnetic resonance imaging (MRI) are non-invasive approaches that allow insights into the functional (re-) organization of the cortical motor system. We here combined neuronavigated TMS, MRI and analyses of connectivity to investigate to which degree recovery of hand function depends on corticospinal tract (CST) damage and biomarkers of cerebral plasticity like cortical excitability and motor network effective connectivity. As expected, individual motor performance of 12 stroke patients with persistent motor deficits was found to depend upon the degree of CST damage but also motor cortex excitability and interhemispheric connectivity. In addition, the data revealed a strong correlation between reduced ipsilesional motor cortex excitability and reduced interhemispheric inhibition in severely impaired patients. Interindividual differences in ipsilesional motor cortex excitability were stronger related to the motor deficit than abnormal interhemispheric connectivity or CST damage. Multivariate linear regression analysis combining the three factors accounted for more than 80 % of the variance in functional impairment. The inter-relation of cortical excitability and reduced interhemispheric inhibition provides direct multi-modal evidence for the disinhibition theory of the contralesional hemisphere following stroke. Finally, our data reveal a key mechanism (i.e., the excitability-related reduction in interhemispheric inhibition) accounting for the rehabilitative potential of novel therapeutic approaches which aim at modulating cortical
Thick-target transmission method for excitation functions of interaction cross sections
Aikawa, M; Imai, S
2016-01-01
We propose a method, called as thick-target transmission (T3) method, to obtain an excitation function of interaction cross sections. In an ordinal experiment to measure the excitation function of interaction cross sections by the transmission method, we need to change the beam energy for each cross section. In the T3 method, the excitation function is derived from the beam attenuations measured at the targets of different thicknesses without changing the beam energy. The advantage of the T3 method is the simplicity and availability for radioactive beams. To confirm the availability, we perform a simulation for the 12C+27Al system with the PHITS code instead of actual experiments. Our results have large uncertainties but well reproduce the tendency of the experimental data.
Directory of Open Access Journals (Sweden)
Fisichella M.
2016-01-01
Full Text Available For measuring fusion excitation functions, the activation technique with a stack of targets offers the considerable advantage that several reaction energies may be simultaneously measured by using one beam energy. However, its main drawback is the degradation of the beam quality as it passes through the stack due to statistical nature of energy loss processes and any non-uniformity of the stacked targets. If not taken properly into account, this degradation can lead to a wrong determination of the fusion excitation function. In this contribution some results of the investigation of this problem are reported.
Energy Technology Data Exchange (ETDEWEB)
Bushong, Neil; Di Ventra, Massimiliano [Department of Physics, University of California, San Diego, La Jolla, CA 92093-0319 (United States)], E-mail: diventra@physics.ucsd.edu
2008-10-01
Recently, time-dependent current-density-functional theory has been extended to include the dynamical interaction of quantum systems with external environments (Di Ventra and D'Agosta 2007 Phys. Rev. Lett. 98 226403). Here we show that such a theory allows us to study a fundamentally important class of phenomena previously inaccessible by standard density-functional methods: the decay of excited systems. As an example we study the decay of an ensemble of excited He atoms, and discuss these results in the context of quantum measurement theory.
Nuclear reaction excitation functions in the interaction of protons with silicon
Energy Technology Data Exchange (ETDEWEB)
Gonchar, A.V.; Kondratyev, S.N.; Lobach, Yo.N.; Sklyarenko, V.D.; Tokarevsky, V.V.; Vysotsky, O.N. (AN Ukrainskoj SSR, Kiev (Ukraine). Inst. Yadernykh Issledovanij)
1993-12-01
Nuclear reaction excitation functions have been investigated which result in radioactive and stable nuclide formation following the proton bombardment of silicon with proton energies up to 100 MeV. Summarized experimental data and excitation function calculations have been performed regarding the mechanisms of pre-equilibrium emission and evaporation from compound nuclides based on the ALICE LIVERMORE code. With the aim of nuclear doping, transmutation coefficients for Al, Mg and Na have been calculated as well as the [gamma]-ray activities of the doped material. (Author).
Hubert, Mickaël; Hedegård, Erik D; Jensen, Hans Jørgen Aa
2016-05-10
Computational methods that can accurately and effectively predict all types of electronic excitations for any molecular system are missing in the toolbox of the computational chemist. Although various Kohn-Sham density-functional methods (KS-DFT) fulfill this aim in some cases, they become inadequate when the molecule has near-degeneracies and/or low-lying double-excited states. To address these issues we have recently proposed multiconfiguration short-range density-functional theory-MC-srDFT-as a new tool in the toolbox. While initial applications for systems with multireference character and double excitations have been promising, it is nevertheless important that the accuracy of MC-srDFT is at least comparable to the best KS-DFT methods also for organic molecules that are typically of single-reference character. In this paper we therefore systematically investigate the performance of MC-srDFT for a selected benchmark set of electronic excitations of organic molecules, covering the most common types of organic chromophores. This investigation confirms the expectation that the MC-srDFT method is accurate for a broad range of excitations and comparable to accurate wave function methods such as CASPT2, NEVPT2, and the coupled cluster based CC2 and CC3.
Faber, C; Boulanger, P; Attaccalite, C; Duchemin, I; Blase, X
2014-03-13
Many-body Green's function perturbation theories, such as the GW and Bethe-Salpeter formalisms, are starting to be routinely applied to study charged and neutral electronic excitations in molecular organic systems relevant to applications in photovoltaics, photochemistry or biology. In parallel, density functional theory and its time-dependent extensions significantly progressed along the line of range-separated hybrid functionals within the generalized Kohn-Sham formalism designed to provide correct excitation energies. We give an overview and compare these approaches with examples drawn from the study of gas phase organic systems such as fullerenes, porphyrins, bacteriochlorophylls or nucleobases molecules. The perspectives and challenges that many-body perturbation theory is facing, such as the role of self-consistency, the calculation of forces and potential energy surfaces in the excited states, or the development of embedding techniques specific to the GW and Bethe-Salpeter equation formalisms, are outlined.
Lin, Ling; Li, Shujuan; Yan, Wenjuan; Li, Gang
2016-10-01
In order to achieve higher measurement accuracy of routine resistance without increasing the complexity and cost of the system circuit of existing methods, this paper presents a novel method that exploits a shaped-function excitation signal and oversampling technology. The excitation signal source for resistance measurement is modulated by the sawtooth-shaped-function signal, and oversampling technology is employed to increase the resolution and the accuracy of the measurement system. Compared with the traditional method of using constant amplitude excitation signal, this method can effectively enhance the measuring accuracy by almost one order of magnitude and reduce the root mean square error by 3.75 times under the same measurement conditions. The results of experiments show that the novel method can attain the aim of significantly improve the measurement accuracy of resistance on the premise of not increasing the system cost and complexity of the circuit, which is significantly valuable for applying in electronic instruments.
Lin, Ling; Li, Shujuan; Yan, Wenjuan; Li, Gang
2016-10-01
In order to achieve higher measurement accuracy of routine resistance without increasing the complexity and cost of the system circuit of existing methods, this paper presents a novel method that exploits a shaped-function excitation signal and oversampling technology. The excitation signal source for resistance measurement is modulated by the sawtooth-shaped-function signal, and oversampling technology is employed to increase the resolution and the accuracy of the measurement system. Compared with the traditional method of using constant amplitude excitation signal, this method can effectively enhance the measuring accuracy by almost one order of magnitude and reduce the root mean square error by 3.75 times under the same measurement conditions. The results of experiments show that the novel method can attain the aim of significantly improve the measurement accuracy of resistance on the premise of not increasing the system cost and complexity of the circuit, which is significantly valuable for applying in electronic instruments.
Energy Technology Data Exchange (ETDEWEB)
Kullie, Ossama, E-mail: kullie@uni-kassel.de [Institute de Chimie de Strasbourg, CNRS et Université de Strasbourg, Laboratoire de Chimie Quantique, 4 rue Blaise Pascal, 67070 Strasbourg (France); Theoretical Physics, Institute for Physics, Department of Mathematics and Natural Science, University of Kassel (Germany)
2013-03-29
Highlights: ► The achievement of CAMB3LYP functional for excited states in framework of TD-DFT. ► Relativistic 4-components calculations for the excited states of the Cd{sub 2} dimer. ► Relativistic Spin-Free calculations for the excited states of Cd{sub 2} dimer. ► A comparison of the achievements of different types of DFT approximations upon Cd{sub 2}. - Abstract: In this paper we present a time-dependent density functional study for the ground-state as well the 20-lowest laying excited states of the cadmium dimer Cd{sub 2}, we analyze its spectrum obtained from all electrons calculations performed with time-depended density functional for the relativistic Dirac-Coulomb- and relativistic spin-free-Hamiltonian as implemented in DIRAC-PACKAGE. The calculations were obtained with different density functional approximations, and a comparison with the literature is given as far as available. Our result is very encouraging, especially for the lowest excited states of this dimer, and is expected to be enlightened for similar systems. The result shows that only long-range corrected functionals such as CAMB3LYP, gives the correct asymptotic behavior for the higher states. A comparable but less satisfactory results were obtained with B3LYP and PBE0 functionals. Spin-free-Hamiltonian is shown to be very efficient for systems containing heavy elements such as Cd{sub 2} in frameworks of (time-dependent) density functional without introducing large errors.
Modelling excited states of weakly bound complexes with density functional theory.
Briggs, Edward A; Besley, Nicholas A
2014-07-28
The binding within the ethene-argon and formaldehyde-methane complexes in the ground and electronically excited states is studied with equation of motion coupled cluster theory (EOM-CCSD), second-order Møller-Plesset perturbation theory (MP2) and density functional theory with dispersion corrections (DFT-D). Electronically excited states are studied within MP2 and Kohn-Sham DFT formalisms by exploiting a procedure called the maximum overlap method that allows convergence of the relevant self-consistent field equations to higher energy (or excited state) solutions. Potential energy curves computed using MP2 are in good agreement with the EOM-CCSD calculations for both the valence and Rydberg excited states studied. For the DFT-D approach, B3LYP-D3/aug-cc-pVTZ calculations are found to be in agreement with EOM-CCSD for the ground and valence excited states. However, for the π3s Rydberg state of ethene-argon and the n3s Rydberg state of formaldehyde-methane significant deviation is observed, and this disagreement with EOM-CCSD is present for a variety of DFT-D based approaches. Variation of the parameters within the D2 dispersion correction results in closer agreement with EOM-CCSD for the Rydberg states but demonstrates that a different parameterisation from the ground state is required for these states. This indicates that time-dependent density functional theory calculations based upon a DFT-D reference may be satisfactory for excitations to valence states, but will potentially be inaccurate for excitations to Rydberg states, or more generally states where the nature of the electron density is significantly different from the ground state.
Energy Technology Data Exchange (ETDEWEB)
Xu, Wang [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
2002-06-01
Electromagnetic form factors are fundamental quantities in describing the underlying electromagnetic structure of nucleons. While proton electromagnetic form factors have been determined with good precision, neutron form factors are known poorly, largely due to the lack of free neutron targets. Jefferson Lab Hall A experiment E95-001, a ''precise measurement of the transverse asymmetry A_{T}' from the quasielastic ^{3}He(e, e') process,'' was therefore designed to determine precisely the neutron magnetic form factor, G$n\\atop{M}$ at low momentum transfer values and was successfully completed in Spring 1999. High precision A_{T}'data in the quasi-elastic region at Q^{2} values of 0.1 to 0.6 (GeV/c)^{2} were obtained using a high-pressure spin-exchange optically-pumped polarized ^{3}He gas target with an average polarization of 30%, a longitudinally polarized e^{-} beam, and two High Resolution Spectrometers: HRSe and HRSh. HRSe was employed to detect scattered electrons from the quasi-elastic kinematic region, and HRSh was employed as a elastic polarimetry to monitor the product of the beam and target polarizations. The extraction of form factors is usually model-dependent. Significant constraints on theoretical calculations are provided bu additional high precision quasi-elastic asymmetry data at Q^{2} values of 0.1 and 0.2 (GeV/c)^{2} in ^{3}He breakup region, where effects of final state interactions (FSI) and meson exchange currents (MEC) are expected to be large [71]. G$n\\atop{M}$ is extracted from a non-relativistic Faddeev calculation which includes both FSI and MEC at Q^{2} values of 0.1 and 0.2 (GeV/c)^{2}. The uncertainties of G$n\\atop{M}$ at these Q^{2} values are comparable to those of recent experiments with deuterium targets [58]. At the higher Q^{2} values from this experiment, G$n\\atop{M}$ is extracted
Nagesh, Jayashree; Brumer, Paul; Izmaylov, Artur F
2016-01-01
We extend the localized operator partitioning method (LOPM) [J. Nagesh, A.F. Izmaylov, and P. Brumer, J. Chem. Phys. 142, 084114 (2015)] to the time-dependent density functional theory (TD-DFT) framework to partition molecular electronic energies of excited states in a rigorous manner. A molecular fragment is defined as a collection of atoms using Stratman-Scuseria-Frisch atomic partitioning. A numerically efficient scheme for evaluating the fragment excitation energy is derived employing a resolution of the identity to preserve standard one- and two-electron integrals in the final expressions. The utility of this partitioning approach is demonstrated by examining several excited states of two bichromophoric compounds: 9-((1-naphthyl)-methyl)-anthracene and 4-((2-naphthyl)-methyl)-benzaldehyde. The LOPM is found to provide nontrivial insights into the nature of electronic energy localization that are not accessible using simple density difference analysis.
Output pressure and harmonic characteristics of a CMUT as function of bias and excitation voltage
DEFF Research Database (Denmark)
Lei, Anders; Diederichsen, Søren Elmin; Hansen, Sebastian Molbech
2015-01-01
The large bandwidth makes CMUT based transducers interesting for both conventional and harmonic imaging. The inherent nonlinear behavior of the CMUT, however, poses an issue for harmonic imaging as it is difficult to dissociate the harmonics generated in the tissue from the harmonic content...... of the transmitted signal. The generation of intrinsic harmonics by the CMUT can be minimized by decreasing the excitation signal. This, however, leads to lower fundamental pressure which limits the desired generation of harmonics in the medium. This work examines the output pressure and harmonic characteristics...... of a CMUT as function of bias and excitation voltage. The harmonic to fundamental ratio of the surface pressures declines for decreasing excitation voltage and increasing bias voltage. The ratio, however, becomes unchanged for bias levels close to the pull-in voltage. The harmonic limitations of the CMUT...
Plasmon excitations in sodium atomic planes: a time-dependent density functional theory study.
Wang, Bao-Ji; Xu, Yuehua; Ke, San-Huang
2012-08-07
The collective electronic excitation in planar sodium clusters is studied by time-dependent density functional theory calculations. The formation and development of the resonances in photoabsorption spectra are investigated in terms of the shape and size of the two-dimensional (2D) systems. The nature of these resonances is revealed by the frequency-resolved induced charge densities present on a real-space grid. For long double chains, the excitation is similar to that in long single atomic chains, showing longitudinal modes, end and central transverse modes. However, for 2D planes consisting of (n × n) atoms with n being up to 16, new 2D characteristic modes emerge regardless of the symmetries considered. For in-plane excitations, besides the equivalent end mode, mixed modes with contrary polarity occur. The relation between the frequency of the primary modes and the system size is similar to the case of a 2D electron gas but with a correction due to the realistic atomic structure. For excitations perpendicular to the plane there are corner, side center, bulk center, and circuit modes. Our calculation reveals the importance of dimensionality for plasmon excitation and how it evolves from 1D to 2D.
Measurement of fusion excitation functions in the system {sup 78}Kr + {sup 100}Mo
Energy Technology Data Exchange (ETDEWEB)
Rehm, K.E.; Jiang, C.L.; Esbensen, H. [and others
1995-08-01
Earlier measurements of fusion reactions involving {sup 78}Kr and {sup 100}Mo projectiles and Ni-targets showed surprisingly large fusion yields at low energies which could not be explained by coupled-channels calculations. The main difference to similar measurements involving the neighboring {sup 86}Kr and {sup 92}Mo isotopes was the different slope of the excitation functions at sub-barrier energies. An analysis of a variety of experiments showed a correlation between the nuclear structure and the slope of the excitation functions, with the {open_quotes}soft{close_quotes} transitional nuclei ({sup 78}Kr, {sup 100}Mo) exhibiting shallower slopes than the {open_quotes}stiff{close_quotes} nuclei ({sup 86}Kr, {sup 92}Mo) measured at the same energies with respect to the barrier. In this experiment we studied the fusion excitation function involving two transitional nuclei {sup 78}Kr + {sup 100}Mo. The measurements were performed with {sup 78}Kr beams from the ECR source at energies between 285-370 MeV. Separation of the evaporation nucleus from the elastically scattered particles was achieved by measuring time-of-flight and magnetic rigidity in the gas-filled spectrograph. The data were completely analyzed. A comparison of the cross sections with measurements for the system {sup 86}Kr + {sup 92}Mo populating the same compound nucleus {sup 178}Pt. It shows good agreement at the highest energies, but quite different falloffs of the excitation functions toward lower energies. Coupled-channels calculations, including multi-phonon excitation for the two systems, are being performed.
Chai, Shuo; Yu, Jie; Han, Yong-Chang; Cong, Shu-Lin
2013-11-01
Aminopyrazine (AP) and AP-methanol complexes have been theoretically studied by using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The excited-state hydrogen bonds are discussed in detail. In the ground state the intermolecular multiple hydrogen bonds can be formed between AP molecule and protic solvents. The AP monomer and hydrogen-bonded complex of AP with one methanol are photoexcited initially to the S2 state, and then transferred to the S1 state via internal conversion. However the complex of AP with two methanol molecules is directly excited to the S1 state. From the calculated electronic excited energies and simulated absorption spectra, we find that the intermolecular hydrogen bonds are strengthened in the electronic excited states. The strengthening is confirmed by the optimized excited-state geometries. The photochemical processes in the electronic excited states are significantly influenced by the excited-state hydrogen bond strengthening.
Excitation functions of proton-proton elastic scattering at intermediate energies
Scobel, W.; Dohrmann, F.; Bisplinghoff, J.; Hinterberger, F.; Scobel, W.; Altmeier, M.; Bauer, F.; Bisplinghoff, J.; Bissel, T.; Bollmann, R.; Busch, M.; Büßer, K.; Cloth, P.; Danie, R.; Diehl, O.; Dohrmann, F.; Engelhardt, H. P.; Ernst, J.; Eversheim, P. D.; Felden, O.; Flammer, J.; Gasthuber, M.; Gebel, R.; Greiff, J.; Groß, A.; Groß-Hardt, R.; Hebbel, K.; Hinterberger, F.; Hüskes, T.; Jahn, R.; Koch, I.; Langkau, R.; Lindemann, T.; Lindlein, J.; Maier, R.; Maschuw, R.; Mayer-Kuckuk, T.; Pfuff, M.; Prasuhn, D.; Rohdjeß, H.; Rosendaal, D.; von Rossen, P.; Schirm, N.; Schulz-Rojahn, M.; Schwarz, V.; Scobel, W.; Steinbeck, S.; Sterzenbach, G.; Thomas, S.; Trelle, H. J.; Walker, M.; Weise, E.; Wellinghausen, A.; Woller, K.; Ziegler, R.; EDDA Collaboration at COSY; EDDA Collaboration
1998-03-01
Excitation functions of proton-proton elastic cross sections have been measured in narrow momentum steps Δp = 28 MeV/c in the kinetic energy range from 0.5 to 2.5 GeV and the angular range 35° ≤ Θcm ≤ 90° with a detector providing ΔΘcm ≈ 1.4° resolution and 82% solid angle coverage. Measurements have been performed continuously during projectile acceleration in the Cooler Synchrotron COSY with an internal CH 2 fiber target; background corrections were derived from measurements with a carbon fiber target and from Monte Carlo simulations of inelastic pp contributions. Particular care was taken to monitor the luminosity as a function of beam energy. The results provide excitation functions and angular distributions of unprecedented precision and internal consistency. The measured cross sections are compared to recent phase shift analyses, and their impact on the present solution SM97 [1] is discussed.
Tarkanyi, F; Szelecsenyi, F; Sonck, M; Hermanne, A
2002-01-01
Alpha particle induced nuclear reactions were investigated with the stacked foil activation technique on natural niobium targets up to 43 MeV. Excitation functions were measured for the production of sup 9 sup 6 sup m sup g Tc, sup 9 sup 5 sup m Tc, sup 9 sup 5 sup g Tc, sup 9 sup 4 sup g Tc, sup 9 sup 5 sup m sup g Nb and sup 9 sup 2 sup m Nb. Cumulative cross-sections, thick target yields and activation functions were deduced and compared with available literature data. Applications of the excitation functions in the field of thin layer activation techniques and beam monitoring are also discussed.
Importance of local exact exchange potential in hybrid functionals for accurate excited states
Kim, Jaewook; Hwang, Sang-Yeon; Ryu, Seongok; Choi, Sunghwan; Kim, Woo Youn
2016-01-01
Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective potential (OEP) method and compare its distinct features with conventional nonlocal ones from the Hartree-Fock (HF) exchange operator. Both are formally exact for ground states and thus show similar accuracy for atomization energies and reaction barrier heights. For excited states, the local version yields virtual orbitals with N-electron character, while those of the nonlocal version have mixed characters between N- and (N+1)-electron orbitals. As a result, the orbital energy gaps from the former well approximate excitation energies with a small mean absolute error (MAE = 0.40 eV) for the Caricato benchmark set. The correction from time-dependent density functional theory with a simple local density approximation kernel further improves its accuracy by incorporating multi-config...
Anderson, B; Averett, T; Bertozzi, W; Black, T; Calarco, J; Cardman, L; Cates, G D; Chai, Z W; Chen, J P; Seonho Choi; Chudakov, E; Churchwell, S; Corrado, G S; Crawford, C; Dale, D; Deur, A; Djawotho, P; Dutta, D; Finn, J M; Gao, H; Gilman, R; Glamazdin, A V; Glashausser, C; Glöckle, W; Golak, J; Gómez, J; Gorbenko, V G; Hansen, J O; Hersman, F W; Higinbotham, D W; Holmes, R; Howell, C R; Hughes, E; Humensky, B; Incerti, S; De Jager, C W; Jensen, J S; Jiang, X; Jones, C E; Jones, M; Kahl, R; Kamada, H; Kievsky, fA; Kominis, I; Korsch, W; Krämer, K; Kumbartzki, G; Kuss, M; Lakuriqi, E; Liang, M; Liyanage, N; Le Rose, J; Malov, S; Margaziotis, D J; Martin, J W; McCormick, K; McKeown, R D; McIlhany, K; Meziani, Z E; Michaels, R; Miller, G W; Mitchell, J; Nanda, S; Pace, E; Pavlin, T; Petratos, G G; Pomatsalyuk, R I; Pripstein, D; Prout, D; Ransome, R D; Roblin, Y; Rvachev, M; Saha, A; Salmè, G; Schnee, M; Seely, J; Shin, T; Slifer, K J; Souder, P A; Strauch, S; Suleiman, R; Sutter, M; Tipton, B; Todor, L; Viviani, M; Vlahovic, B; Watson, J; Williamson, C F; Witala, H; Wojtsekhowski, B; Xiong, F; Xu, W; Yeh, J
2006-01-01
We have measured the spin-dependent transverse asymmetry, A_T', in quasi-elastic inclusive electron scattering from polarized 3He with high precision at Q^2 = 0.1 to 0.6 (GeV/c)^2. The neutron magnetic form factor, GMn, was extracted at Q^2 = 0.1 and 0.2 (GeV/c)^2 using a non-relativistic Faddeev calculation that includes both final-state interactions (FSI) and meson-exchange currents (MEC). In addition, GMn was extracted at Q^2 = 0.3 to 0.6 (GeV/c)^2 using a Plane Wave Impulse Approximation calculation. The accuracy of the modeling of FSI and MEC effects was tested and confirmed with a precision measurement of the spin-dependent asymmetry in the breakup threshold region of the 3He(pol)(e(pol),e') reaction. The total relative uncertainty of the extracted GMn data is approximately 3%. Close agreement was found with other recent high-precision GMn data in this Q^2 range.
Energy Technology Data Exchange (ETDEWEB)
Jens-ole Hansen; Brian Anderson; Leonard Auerbach; Todd Averett; William Bertozzi; Tim Black; John Calarco; Lawrence Cardman; Gordon Cates; Zhengwei Chai; Jiang-Ping Chen; Seonho Choi; Eugene Chudakov; Steve Churchwell; G Corrado; Christopher Crawford; Daniel Dale; Alexandre Deur; Pibero Djawotho; Dipangkar Dutta; John Finn; Haiyan Gao; Ronald Gilman; Oleksandr Glamazdin; Charles Glashausser; Walter Gloeckle; Jacek Golak; Javier Gomez; Viktor Gorbenko; F. Hersman; Douglas Higinbotham; Richard Holmes; Calvin Howell; Emlyn Hughes; Thomas Humensky; Sebastien Incerti; Piotr Zolnierczuk; Cornelis De Jager; John Jensen; Xiaodong Jiang; Cathleen Jones; Mark Jones; R Kahl; H Kamada; A Kievsky; Ioannis Kominis; Wolfgang Korsch; Kevin Kramer; Gerfried Kumbartzki; Michael Kuss; Enkeleida Lakuriqi; Meihua Liang; Nilanga Liyanage; John LeRose; Sergey Malov; Demetrius Margaziotis; Jeffery Martin; Kathy McCormick; Robert McKeown; Kevin McIlhany; Zein-Eddine Meziani; Robert Michaels; Greg Miller; Joseph Mitchell; Sirish Nanda; Emanuele Pace; Tina Pavlin; Gerassimos Petratos; Roman Pomatsalyuk; David Pripstein; David Prout; Ronald Ransome; Yves Roblin; Marat Rvachev; Giovanni Salme; Michael Schnee; Charles Seely; Taeksu Shin; Karl Slifer; Paul Souder; Steffen Strauch; Riad Suleiman; Mark Sutter; Bryan Tipton; Luminita Todor; M Viviani; Branislav Vlahovic; John Watson; Claude Williamson; H Witala; Bogdan Wojtsekhowski; Feng Xiong; Wang Xu; Jen-chuan Yeh
2006-05-05
We have measured the transverse asymmetry A{sub T'} in the quasi-elastic {sup 3}/rvec He/(/rvec e/,e') process with high precision at Q{sup 2}-values from 0.1 to 0.6 (GeV/c){sup 2}. The neutron magnetic form factor G{sub M}{sup n} was extracted at Q{sup 2}-values of 0.1 and 0.2 (GeV/c){sup 2} using a non-relativistic Faddeev calculation which includes both final-state interactions (FSI) and meson-exchange currents (MEC). Theoretical uncertainties due to the FSI and MEC effects were constrained with a precision measurement of the spin-dependent asymmetry in the threshold region of {sup 3}/rvec He/(/rvec e/,e'). We also extracted the neutron magnetic form factor G{sub M}{sup n} at Q{sup 2}-values of 0.3 to 0.6 (GeV/c){sup 2} based on Plane Wave Impulse Approximation calculations.
Excited-state charge coupled proton transfer reaction in dipole-functionalized salicylideneaniline
Energy Technology Data Exchange (ETDEWEB)
Chen, Kew-Yu, E-mail: kyuchen@fcu.edu.tw; Hu, Jiun-Wei
2015-03-15
Based on design and synthesis of salicylideneaniline derivatives 1–4, we demonstrate an exceedingly useful system to investigate the excited-state intramolecular charge transfer (ESICT) coupled with excited-state intramolecular proton transfer (ESIPT) reaction via the dipolar functionality of Schiff base salicylideneaniline. In solid and aprotic solvents 1–4 exist mainly as E conformers that possess a strong intramolecular six-membered-ring hydrogen bond. Compounds 2–4 exhibit solely a long-wavelength proton-transfer tautomer emission, while dipole-functionalized Schiff base 1 exhibits remarkable dual emission due to the different solvent-polarity environments between ESICT and ESIPT states. Moreover, the geometric structures, frontier molecular orbitals (MOs) and the potential energy curves for 1–4 in the ground and the first singlet excited state were fully rationalized by density functional theory (DFT) and time-dependent DFT calculations. - Highlights: • A dipole-functionalized salicylideneaniline derivative was synthesized. • The Schiff base exhibits remarkable dual emission. • A novel ESICT/ESIPT coupled system was created.
Application of Excitation Function to the Prediction of RI Level Caused by Corona Discharge
Institute of Scientific and Technical Information of China (English)
ZHU Lingyu; JI Shengchang; HUI Sisi; GUO Jun; LI Yansong; FU Chenzhao
2012-01-01
Radio interference (RI), as an aftereffect of corona discharge, is an important research topic in the field of electromagnetic compatibility, where excitation function is applied broadly to the prediction of RI level. This paper presents the theory of excitation function method used in the RI level prediction. Then, some practical problems related to this method are discussed. The propagation procedure of corona current is solved by the phase-modal transformation, and the impedance matrix of multi transmission lines is calculated by a double logarithmic approximate model of Carson's Ground-Return impedance. At the same time, in order to calculate the RI level when total line corona is assumed, an analytical formula is deduced for integral operation. Based on the above solutions, an algorithm is presented and applied to the prediction of RI level of a practical overhead transmission line. Comparison of prediction and measurement results indicates that the algorithm proposed in this paper is effective and feasible.
Mark, W. D.
1982-01-01
A transfer function method for predicting the dynamic responses of gear systems with more than one gear mesh is developed and applied to the NASA Lewis four-square gear fatigue test apparatus. Methods for computing bearing-support force spectra and temporal histories of the total force transmitted by a gear mesh, the force transmitted by a single pair of teeth, and the maximum root stress in a single tooth are developed. Dynamic effects arising from other gear meshes in the system are included. A profile modification design method to minimize the vibration excitation arising from a pair of meshing gears is reviewed and extended. Families of tooth loading functions required for such designs are developed and examined for potential excitation of individual tooth vibrations. The profile modification design method is applied to a pair of test gears.
Measurement of the 208Pb(52Cr, n)259Sg Excitation Function
Energy Technology Data Exchange (ETDEWEB)
Folden III, C.M.; Dragojevic, I.; Dullmann, Ch.E.; Eichler, R.; Garcia, M.A.; Gates, J.M.; Nelson, S.L.; Sudowe, R.; Gregorich, K.E.; Hoffman, D.C.; Nitsche, H.
2010-03-19
The excitation function for the 208Pb(52Cr, n)259Sg reaction has been measured using the Berkeley Gas-filled Separator at the Lawrence Berkeley National Laboratory 88-Inch Cyclotron. The maximum cross section of pb is observed at a center-of-target laboratory-frame energy of 253.0 MeV. In total, 25 decay chains originating from 259Sg were observed and the measured decay properties are in good agreement with previous reports. In addition, a partial excitation function for the 208Pb(52Cr, 2n)258Sg reaction was obtained, and an improved 258Sg half-life of ms was calculated by combining all available experimental data.
Booth, George H; Chan, Garnet Kin-Lic
2012-11-21
In this communication, we propose a method for obtaining isolated excited states within the full configuration interaction quantum Monte Carlo framework. This method allows for stable sampling with respect to collapse to lower energy states and requires no uncontrolled approximations. In contrast with most previous methods to extract excited state information from quantum Monte Carlo methods, this results from a modification to the underlying propagator, and does not require explicit orthogonalization, analytic continuation, transient estimators, or restriction of the Hilbert space via a trial wavefunction. Furthermore, we show that the propagator can directly yield frequency-domain correlation functions and spectral functions such as the density of states which are difficult to obtain within a traditional quantum Monte Carlo framework. We demonstrate this approach with pilot applications to the neon atom and beryllium dimer.
Integral measurement of break-up excitation function using a multiple silicon telescope
Energy Technology Data Exchange (ETDEWEB)
Corre, J.M.; Anne, R.; Lewitowicz, M.; Saint-Laurent, M.G. [Grand Accelerateur National d`Ions Lourds (GANIL), 14 - Caen (France); Borcea, C.; Carstoiu, F.; Negoita, F. [Institute of Atomic Physics, Bucharest (Romania); Borrel, V.; Guillemaud-Mueller, D.; Mueller, A.C.; Pougheon, F.; Sorlin, O. [Paris-11 Univ., 91 - Orsay (France). Inst. de Physique Nucleaire; Dlouhy, Z. [NPI, Rez (Czech Republic); Fomichev, A.S.; Lukyanov, S.M.; Penoinzhkevich, Y.E.; Skobelev, N.K. [Joint Inst. for Nuclear Research, Dubna (Russian Federation); Kordyasz, A. [Warsaw Univ. (Poland). Inst. Fizyki Doswiadczalnej
1994-12-31
A simple method is proposed for measuring the inclusive break-up excitation function which the experimental device, consisting of a set of successive silicon detectors, serves the double purpose of decreasing the incident beam energy and of detecting and identifying the reaction products. Monte Carlo simulations revealed the merits and the limitations of the method. Finally, experimental data for tritons are treated in order to obtain relevant physical informations (authors). 9 refs., 9 figs.
Secret, Emilie; Maynadier, Marie; Gallud, Audrey; Chaix, Arnaud; Bouffard, Elise; Gary-Bobo, Magali; Marcotte, Nathalie; Mongin, Olivier; El Cheikh, Khaled; Hugues, Vincent; Auffan, Mélanie; Frochot, Céline; Morère, Alain; Maillard, Philippe; Blanchard-Desce, Mireille; Sailor, Michael J; Garcia, Marcel; Durand, Jean-Olivier; Cunin, Frédérique
2014-12-01
Porous silicon nanoparticles (pSiNPs) act as a sensitizer for the 2-photon excitation of a pendant porphyrin using NIR laser light, for imaging and photodynamic therapy. Mannose-functionalized pSiNPs can be vectorized to MCF-7 human breast cancer cells through a mannose receptor-mediated endocytosis mechanism to provide a 3-fold enhancement of the 2-photon PDT effect.
Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals.
Kronik, Leeor; Stein, Tamar; Refaely-Abramson, Sivan; Baer, Roi
2012-05-08
Excitation gaps are of considerable significance in electronic structure theory. Two different gaps are of particular interest. The fundamental gap is defined by charged excitations, as the difference between the first ionization potential and the first electron affinity. The optical gap is defined by a neutral excitation, as the difference between the energies of the lowest dipole-allowed excited state and the ground state. Within many-body perturbation theory, the fundamental gap is the difference between the corresponding lowest quasi-hole and quasi-electron excitation energies, and the optical gap is addressed by including the interaction between a quasi-electron and a quasi-hole. A long-standing challenge has been the attainment of a similar description within density functional theory (DFT), with much debate on whether this is an achievable goal even in principle. Recently, we have constructed and applied a new approach to this problem. Anchored in the rigorous theoretical framework of the generalized Kohn-Sham equation, our method is based on a range-split hybrid functional that uses exact long-range exchange. Its main novel feature is that the range-splitting parameter is not a universal constant but rather is determined from first principles, per system, based on satisfaction of the ionization potential theorem. For finite-sized objects, this DFT approach mimics successfully, to the best of our knowledge for the first time, the quasi-particle picture of many-body theory. Specifically, it allows for the extraction of both the fundamental and the optical gap from one underlying functional, based on the HOMO-LUMO gap of a ground-state DFT calculation and the lowest excitation energy of a linear-response time-dependent DFT calculation, respectively. In particular, it produces the correct optical gap for the difficult case of charge-transfer and charge-transfer-like scenarios, where conventional functionals are known to fail. In this perspective, we overview
Excited State Contributions to the Heavy Baryon Fragmentation Functions in a Quark-Diquark Model
Adamov, A D; Goldstein, Gary R.
2001-01-01
Spin dependent fragmentation functions for heavy flavor quarks to fragment into heavy baryons are calculated in a quark-diquark model. The production of intermediate spin 1/2 and 3/2 excited states is explicity included. The resulting $\\Lambda_b$ production rate and polarization at LEP energies are in agreement with experiment. The $\\Lambda_c$ and $\\Xi_c$ functions are also obtained. The spin independent $f_1(z)$ is compared to data. The integrated values for production rates agree with the data.
Zhang, J.; Chiang, W. Y.; Sagear, P.; Laane, J.
1992-08-01
The jet-cooled fluorescence excitation spectra of the n→π* transitions of cyclopentanone, 3-cyclopenten-1-one, and cyclobutanone have been analyzed to determine the vibrational energy spacings in the S 1(n, π*) electronic excited states for the out-of-plane carbonyl wagging motions. A double-minimum potential energy function was determined for each and the barriers were found to be 680, 926, and 1940 cm -1, respectively. The carbonyl wagging angles were determined to be 22°, 26°, and 41°, respectively.
Fusion excitation function measurement for 6Li+64Ni at near-barrier energies
Directory of Open Access Journals (Sweden)
Shaikh Md. Moin
2015-01-01
Full Text Available Total fusion excitation function has been measured for the reaction of weakly bound 6Li projectile on medium mass 64Ni target at energies near the Coulomb barrier of the system. Online characteristic γ-ray detection method has been used to identify and determine the cross sections of the residues. No suppression of total fusion cross section (σTF is observed at above barrier energies. But enhancement of measured cross section with respect to the one-dimensional barrier penetration model (1-DBPM calculation is observed at below barrier energies. The enhancement can not be explained by coupled channels calculation with dominant projectile and target excitations as well as one-neutron stripping reaction.
Excitation energy-transfer in functionalized nanoparticles: Going beyond the Förster approach
Gil, G.; Corni, S.; Delgado, A.; Bertoni, A.; Goldoni, G.
2016-02-01
We develop a novel approach to treat excitation energy transfer in hybrid nanosystems composed by an organic molecule attached to a semiconductor nanoparticle. Our approach extends the customary Förster theory by considering interaction between transition multipole moments of the nanoparticle at all orders and a point-like transition dipole moment representing the molecule. Optical excitations of the nanoparticle are described through an envelope-function configuration interaction method for a single electron-hole pair. We applied the method to the prototypical case of a core/shell CdSe/ZnS semiconductor quantum dot which shows a complete suppression of the energy transfer for specific transitions which could not be captured by Förster theory.
Charge-Transfer Excited States in Aqueous DNA: Insights from Many-Body Green's Function Theory
Yin, Huabing; Ma, Yuchen; Mu, Jinglin; Liu, Chengbu; Rohlfing, Michael
2014-06-01
Charge-transfer (CT) excited states play an important role in the excited-state dynamics of DNA in aqueous solution. However, there is still much controversy on their energies. By ab initio many-body Green's function theory, together with classical molecular dynamics simulations, we confirm the existence of CT states at the lower energy side of the optical absorption maximum in aqueous DNA as observed in experiments. We find that the hydration shell can exert strong effects (˜1 eV) on both the electronic structure and CT states of DNA molecules through dipole electric fields. In this case, the solvent cannot be simply regarded as a macroscopic screening medium as usual. The influence of base stacking and base pairing on the CT states is also discussed.
Constraining nuclear photon strength functions by the decay properties of photo-excited states
Energy Technology Data Exchange (ETDEWEB)
Isaak, J., E-mail: j.isaak@gsi.de [ExtreMe Matter Institute EMMI and Research Division, GSI Helmholtzzentrum für Schwerionenforschung GmbH, 64291 Darmstadt (Germany); Frankfurt Institute for Advanced Studies FIAS, 60438 Frankfurt (Germany); Savran, D. [ExtreMe Matter Institute EMMI and Research Division, GSI Helmholtzzentrum für Schwerionenforschung GmbH, 64291 Darmstadt (Germany); Frankfurt Institute for Advanced Studies FIAS, 60438 Frankfurt (Germany); Krtička, M. [Faculty of Mathematics and Physics, Charles University, Prague 8 (Czech Republic); Ahmed, M.W. [Department of Mathematics and Physics, North Carolina Central University, Durham, NC 27707 (United States); Department of Physics, Duke University, Durham, NC 27708 (United States); Triangle Universities Nuclear Laboratory, Durham, NC 27708 (United States); Beller, J. [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany); Fiori, E. [ExtreMe Matter Institute EMMI and Research Division, GSI Helmholtzzentrum für Schwerionenforschung GmbH, 64291 Darmstadt (Germany); Frankfurt Institute for Advanced Studies FIAS, 60438 Frankfurt (Germany); Glorius, J. [Institut für Angewandte Physik, Goethe-Universität Frankfurt, 60438 Frankfurt (Germany); Kelley, J.H. [Department of Physics, North Carolina State University, Raleigh, NC 27695 (United States); Triangle Universities Nuclear Laboratory, Durham, NC 27708 (United States); Löher, B. [ExtreMe Matter Institute EMMI and Research Division, GSI Helmholtzzentrum für Schwerionenforschung GmbH, 64291 Darmstadt (Germany); Frankfurt Institute for Advanced Studies FIAS, 60438 Frankfurt (Germany); and others
2013-12-18
A new approach for constraining the low-energy part of the electric dipole Photon Strength Function (E1-PSF) is presented. Experiments at the Darmstadt High-Intensity Photon Setup and the High Intensity γ{sup →}-Ray Source have been performed to investigate the decay properties of {sup 130}Te between 5.50 and 8.15 MeV excitation energy. In particular, the average γ-ray branching ratio to the ground state and the population intensity of low-lying excited states have been studied. A comparison to the statistical model shows that the latter is sensitive to the low-energy behavior of the E1-PSF, while the average ground state branching ratio cannot be described by the statistical model in the energy range between 5.5 and 6.5 MeV.
Calibration of excitation function measurement based on corona cage test results.
Lan, Lei; Chen, Xiaoyue; Wen, Xishan; Li, Wei; Xiao, Guozhou
2016-11-01
Corona cage approaches are crucial for research on the corona characteristics of conductors. Calibration is an indispensable task for determining excitation functions, which are used to predict corona performance of long transmission lines through extrapolation from measurements of short lines in corona cages. In this paper, the amplification factor G is calculated through a frequently adopted method, propagation analysis of high-frequency corona current along a short line. Another convenient calibration method, based on distributed parameter equivalent circuits, is established. The results for G obtained through propagation analysis and equivalent circuits are compared. To verify the rationality of calculation parameters in propagation analysis and equivalent circuits, a calibration experiment based on the excitation caused by a simulated monopulse current was performed. The results of the proposed calibration method and the calibration experiment are in good agreement.
A relativistic time-dependent density functional study of the excited states of the mercury dimer
Energy Technology Data Exchange (ETDEWEB)
Kullie, Ossama, E-mail: kullie@uni-kassel.de, E-mail: ossama.kullie@unistra.fr [Institute de Chimie de Strasbourg, CNRS et Université de Strasbourg, Laboratoire de Chimie Quantique, 4 rue Blaise Pascal, 67070 Strasbourg, France and Theoretical Physics, Institute for Physics, Department of Mathematics and Natural Science, University of Kassel, D-34127 Kassel (Germany)
2014-01-14
In previous works on Zn{sub 2} and Cd{sub 2} dimers we found that the long-range corrected CAMB3LYP gives better results than other density functional approximations for the excited states, especially in the asymptotic region. In this paper, we use it to present a time-dependent density functional (TDDFT) study for the ground-state as well as the excited states corresponding to the (6s{sup 2} + 6s6p), (6s{sup 2} + 6s7s), and (6s{sup 2} + 6s7p) atomic asymptotes for the mercury dimer Hg{sub 2}. We analyze its spectrum obtained from all-electron calculations performed with the relativistic Dirac-Coulomb and relativistic spinfree Hamiltonian as implemented in DIRAC-PACKAGE. A comparison with the literature is given as far as available. Our result is excellent for the most of the lower excited states and very encouraging for the higher excited states, it shows generally good agreements with experimental results and outperforms other theoretical results. This enables us to give a detailed analysis of the spectrum of the Hg{sub 2} including a comparative analysis with the lighter dimers of the group 12, Cd{sub 2}, and Zn{sub 2}, especially for the relativistic effects, the spin-orbit interaction, and the performance of CAMB3LYP and is enlightened for similar systems. The result shows, as expected, that spinfree Hamiltonian is less efficient than Dirac-Coulomb Hamiltonian for systems containing heavy elements such as Hg{sub 2}.
Senn, Florian; Krykunov, Mykhaylo
2015-10-22
For the polyacenes series from naphthalene to hexacene, we present the vertical singlet excitation energies 1 (1)La and 1 (1)Lb, as well as the first triplet excitation energies obtained by the all-order constricted variational density functional theory with orbital relaxation (R-CV(∞)-DFT). R-CV(∞)-DFT is a further development of variational density functional theory (CV(∞)-DFT), which has already been successfully applied for the calculation of the vertical singlet excitation energies (1)La and (1)Lb for polyacenes,15 and we show that one obtains consistent excitation energies using the local density approximation as a functional for singlet as well as for triplet excitations when going beyond the linear response theory. Furthermore, we apply self-consistent field density functional theory (ΔSCF-DFT) and compare the obtained excitation energies for the first triplet excitations T1, where, due to the character of the transition, ΔSCF-DFT and R-CV(∞)-DFT become numerically equivalent, and for the singlet excitations 1 (1)La and 1 (1)Lb, where the two methods differ.
Herbert, John M; Zhang, Xing; Morrison, Adrian F; Liu, Jie
2016-05-17
Single-excitation methods, namely, configuration interaction singles and time-dependent density functional theory (TDDFT), along with semiempirical versions thereof, represent the most computationally affordable electronic structure methods for describing electronically excited states, scaling as [Formula: see text] absent further approximations. This relatively low cost, combined with a treatment of electron correlation, has made TDDFT the most widely used excited-state quantum chemistry method over the past 20+ years. Nevertheless, certain inherent problems (beyond just the accuracy of this or that exchange-correlation functional) limit the utility of traditional TDDFT. For one, it affords potential energy surfaces whose topology is incorrect in the vicinity of any conical intersection (CI) that involves the ground state. Since CIs are the conduits for transitions between electronic states, the TDDFT description of photochemistry (internal conversion and intersystem crossing) is therefore suspect. Second, the [Formula: see text] cost can become prohibitive in large systems, especially those that involve multiple electronically coupled chromophores, for example, the antennae structures of light-harvesting complexes or the conjugated polymers used in organic photovoltaics. In such cases, the smallest realistic mimics might already be quite large from the standpoint of ab initio quantum chemistry. This Account describes several new computational methods that address these problems. Topology around a CI can be rigorously corrected using a "spin-flip" version of TDDFT, which involves an α → β spin-flipping transition in addition to occupied → virtual excitation of one electron. Within this formalism, singlet states are generated via excitation from a high-spin triplet reference state, doublets from a quartet, etc. This provides a more balanced treatment of electron correlation between ground and excited states. Spin contamination is problematic away from the
Excitation and ionization energies of substituted anilines calculated with density functional theory
Directory of Open Access Journals (Sweden)
Yuji Takahata
2010-06-01
Full Text Available Valence electron singlet excitation energies (VEExE, valence electron ionization energies (VEIE, core electron binding energies (CEBE, and non-resonant X-ray emission energies of substituted anilines and related molecules were calculated using density functional theory (DFT. The energy calculations were done with TZP basis set of Slater Type Orbitals. PW86x-PW91c, turned out to be the best XC functional among eight functionals tested for time dependent DFT (TDDFT calculation of the singlet excitation energies of the substituted anilines. Using the XC functional, average absolute deviation (AAD from experiment was 0.223 eV for eighteen cases with maximum absolute deviation of 0.932 eV. The valence electron ionization energies of the substituted benzenes were calculated by ΔSCF method with PW86x-PW91c. AAD from experiment was 0.21 eV. The CEBEs were calculated with the previously established method, named as scheme 2003. ΔCEBE(SMS,, sum of mono substituted (SMS CEBE shift, and mutual interference effect (MIE were defined and their values were calculated. Magnitude of MIE provides the degree of mutual interference between two substituents in a phenyl ring. Average absolute value of MIE was ca. 0.1 eV for the three isomers of phenetidine. Using the calculated valence electron ionization energies and the core electron binding energies of one of the phenetidines, some X-ray emission energies were calculated.
Weak Quasi-elastic Production of Hyperons
Singh, S K
2006-01-01
The quasielastic weak production of $\\Lambda$ and $\\Sigma$ hyperons from nucleons and nuclei induced by antineutrinos is studied in the energy region of some ongoing neutrino oscillation experiments in the intermediate energy region. The hyperon nucleon transition form factors determined from neutrino nucleon scattering and an analysis of high precision data on semileptonic decays of neutron and hyperons using SU(3) symmetry have been used. The nuclear effects due to Fermi motion and final state interaction effects due to hyperon nucleon scattering have also been studied. The numerical results for differential and total cross sections have been presented.
Excitation Function for the 74Se(18O,p3n) Reaction
Energy Technology Data Exchange (ETDEWEB)
Gates, Jacklyn; Dragojevic, Irena; Dvorak, Jan; Ellison, Paul; Gregorich, Kenneth; Stavsetra, Liv; Nitsche, Heino
2009-02-02
The 74Se(18O,p3n)88gNb excitation function was measured and a maximum cross section of 495+-5 mb was observed at and 18O energy of 74.0 MeV. Experimental cross sections were compared to theoretical calculations using the computer code ALICE-91 and the values were found to be in good agreement. The half life of 88gNb was determined to be around 14.56+-0.11 min.
Green's functions for analysis of dynamic response of wheel/rail to vertical excitation
Mazilu, Traian
2007-09-01
An analytical model to simulate wheel/rail interaction using the Green's functions method is proposed in this paper. The model consists of a moving wheel on a discretely supported rail. Particularly for this model of rail, the bending and the longitudinal displacement are coupled due to the rail pad and a complex model of the rail pad is adopted. An efficient method for solving a time-domain analysis for wheel/rail interaction is presented. The method is based on the properties of the rail's Green functions and starting to these functions, a track's Green matrix is assembled for the numerical simulations of wheel/rail response due to three kinds of vertical excitations: the steady-state interaction, the rail corrugation and the wheel flat. The study points to influence of the worn rail—rigid contact—on variation in the wheel/rail contact force. The concept of pinned-pinned inhibitive rail pad is also presented.
A search for parameters of universal sub-barrier fusion excitation function
Qu, W. W.; Zhang, G. L.; Wolski, R.
2016-11-01
Many fusion experimental data have been analyzed in terms of a simple universal function which could be used for predictions of fusion cross section below the barrier for arbitrary systems. Sub-barrier fusions based on the concept of Q -fusion value dependence were studied. It is attempted to parameterize the energy-reduced fusion excitation functions around the Coulomb barriers by an analytical phenomenological function. It was found that the speed of driving nuclei towards fusion is faster with the increase of mass asymmetry of colliding systems and those systems with a large difference of the ratio of neutrons to protons. However, a general trend with respect to total mass has not been observed. An exposition of more qualitative conclusions is hindered by apparent inconsistencies of measured fusion cross sections.
DEFF Research Database (Denmark)
Hedegård, Erik Donovan
2017-01-01
considered the large collection of organic molecules whose excited states were investigated with a range of electronic structure methods by Thiel et al. As a by-product of our calculations of oscillator strengths, we also obtain electronic excitation energies, which enable us to compare the performance......We have in a series of recent papers investigated electronic excited states with a hybrid between a complete active space self-consistent field (CASSCF) wave function and density functional theory (DFT). This method has been dubbed the CAS short-range DFT method (CAS–srDFT). The previous papers...
Stawicki, Tamara M; Takayanagi-Kiya, Seika; Zhou, Keming; Jin, Yishi
2013-05-01
Neuropeptides play crucial roles in modulating neuronal networks, including changing intrinsic properties of neurons and synaptic efficacy. We previously reported a Caenorhabditis elegans mutant, acr-2(gf), that displays spontaneous convulsions as the result of a gain-of-function mutation in a neuronal nicotinic acetylcholine receptor subunit. The ACR-2 channel is expressed in the cholinergic motor neurons, and acr-2(gf) causes cholinergic overexcitation accompanied by reduced GABAergic inhibition in the locomotor circuit. Here we show that neuropeptides play a homeostatic role that compensates for this excitation-inhibition imbalance in the locomotor circuit. Loss of function in genes required for neuropeptide processing or release of dense core vesicles specifically modulate the convulsion frequency of acr-2(gf). The proprotein convertase EGL-3 is required in the cholinergic motor neurons to restrain convulsions. Electrophysiological recordings of neuromuscular junctions show that loss of egl-3 in acr-2(gf) causes a further reduction of GABAergic inhibition. We identify two neuropeptide encoding genes, flp-1 and flp-18, that together counteract the excitation-inhibition imbalance in acr-2(gf) mutants. We further find that acr-2(gf) causes an increased expression of flp-18 in the ventral cord cholinergic motor neurons and that overexpression of flp-18 reduces the convulsion of acr-2(gf) mutants. The effects of these peptides are in part mediated by two G-protein coupled receptors, NPR-1 and NPR-5. Our data suggest that the chronic overexcitation of the cholinergic motor neurons imposed by acr-2(gf) leads to an increased production of FMRFamide neuropeptides, which act to decrease the activity level of the locomotor circuit, thereby homeostatically modulating the excitation and inhibition imbalance.
Directory of Open Access Journals (Sweden)
Tamara M Stawicki
2013-05-01
Full Text Available Neuropeptides play crucial roles in modulating neuronal networks, including changing intrinsic properties of neurons and synaptic efficacy. We previously reported a Caenorhabditis elegans mutant, acr-2(gf, that displays spontaneous convulsions as the result of a gain-of-function mutation in a neuronal nicotinic acetylcholine receptor subunit. The ACR-2 channel is expressed in the cholinergic motor neurons, and acr-2(gf causes cholinergic overexcitation accompanied by reduced GABAergic inhibition in the locomotor circuit. Here we show that neuropeptides play a homeostatic role that compensates for this excitation-inhibition imbalance in the locomotor circuit. Loss of function in genes required for neuropeptide processing or release of dense core vesicles specifically modulate the convulsion frequency of acr-2(gf. The proprotein convertase EGL-3 is required in the cholinergic motor neurons to restrain convulsions. Electrophysiological recordings of neuromuscular junctions show that loss of egl-3 in acr-2(gf causes a further reduction of GABAergic inhibition. We identify two neuropeptide encoding genes, flp-1 and flp-18, that together counteract the excitation-inhibition imbalance in acr-2(gf mutants. We further find that acr-2(gf causes an increased expression of flp-18 in the ventral cord cholinergic motor neurons and that overexpression of flp-18 reduces the convulsion of acr-2(gf mutants. The effects of these peptides are in part mediated by two G-protein coupled receptors, NPR-1 and NPR-5. Our data suggest that the chronic overexcitation of the cholinergic motor neurons imposed by acr-2(gf leads to an increased production of FMRFamide neuropeptides, which act to decrease the activity level of the locomotor circuit, thereby homeostatically modulating the excitation and inhibition imbalance.
Excitation function of elastic $pp$ scattering from a unitarily extended Bialas-Bzdak model
Nemes, F.; Csanád, M.
2015-01-01
The Bialas-Bzdak model of elastic proton-proton scattering assumes a purely imaginary forward scattering amplitude, which consequently vanishes at the diffractive minima. We extended the model to arbitrarily large real parts in a way that constraints from unitarity are satisfied. The resulting model is able to describe elastic $pp$ scattering not only at the lower ISR energies but also at $\\sqrt{s}=$7~TeV in a statistically acceptable manner, both in the diffractive cone and in the region of the first diffractive minimum. The total cross-section as well as the differential cross-section of elastic proton-proton scattering is predicted for the future LHC energies of $\\sqrt{s}=$13, 14, 15~TeV and also to 28~TeV. A non-trivial, significantly non-exponential feature of the differential cross-section of elastic proton-proton scattering is analyzed and the excitation function of the non-exponential behavior is predicted. The excitation function of the shadow profiles is discussed and related to saturation at small ...
Excitation function of elastic $pp$ scattering from a unitarily extended Bialas-Bzdak model
Nemes, F; Csanád, M
2014-01-01
The Bialas-Bzdak model of elastic proton-proton scattering assumes a purely imaginary forward scattering amplitude, which consequently vanishes at the diffractive minima. We extended the model to arbitrarily large real parts in a way that constraints from unitarity are satisfied. The resulting model is able to describe elastic $pp$ scattering not only at the lower ISR energies but also at $\\sqrt{s}=$7 TeV in a statistically acceptable manner, both in the diffractive cone and in the region of the first diffractive minimum. The total cross-section as well as the differential cross-section of elastic proton-proton scattering is predicted for the future LHC energies of $\\sqrt{s}=$8, 13, 14, 15 TeV and also to 28 TeV. A non-trivial, significantly non-exponential feature of the differential cross-section of elastic proton-proton scattering is analyzed and the excitation function of the non-exponential behavior is predicted. The excitation function of the shadow profiles is discussed and related to saturation at sma...
The EXCITE Trial: analysis of "noncompleted" Wolf Motor Function Test items.
Wolf, Steven L; Thompson, Paul A; Estes, Emily; Lonergan, Timothy; Merchant, Rozina; Richardson, Natasha
2012-02-01
This is the first study to examine Wolf Motor Function Test (WMFT) tasks among EXCITE Trial participants that could not be completed at baseline or 2 weeks later. Data were collected from participants who received constraint-induced movement therapy (CIMT) immediately at the time of randomization (CIMT-I, n = 106) and from those for whom there was a delay of 1 year in receiving this intervention (CIMT-D, n = 116). Data were collected at baseline and at a 2-week time point, during which the CIMT-I group received the CIMT intervention and the CIMT-D group did not. Generalized estimating equation (GEE) analyses were used to examine repeated binary data and count values. Group and visit interactions were assessed, adjusting for functional level, affected side, dominant side, age, and gender covariates. In CIMT-I participants, there was an increase in the proportion of completed tasks at posttest compared with CIMT-D participants, particularly with respect to those tasks requiring dexterity with small objects and total incompletes (P < .0033). Compared with baseline, 120 tasks governing distal limb use for CIMT-I and 58 tasks dispersed across the WMFT for CIMT-D could be completed after 2 weeks. Common movement components that may have contributed to incomplete tasks include shoulder stabilization and flexion, elbow flexion and extension, wrist pronation, supination and ulnar deviation, and pincer grip. CIMT training should emphasize therapy for those specific movement components in patients who meet the EXCITE criteria for baseline motor control.
Ground and low-lying excited electronic states of graphene flakes: a density functional theory study
Energy Technology Data Exchange (ETDEWEB)
Tachikawa, Hiroto; Kawabata, Hiroshi, E-mail: hiroto@eng.hokudai.ac.jp [Division of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628 (Japan)
2011-10-28
Structures and electronic states of graphene flakes (finite and small sized graphenes) have been investigated by means of the density functional theory method. Sizes of graphene flakes examined in this study were n = 7, 10, 14, 19, 29 and 44, where n is the number of benzene rings in the graphene flake. The excitation energies of graphene flakes decreased gradually as a function of the number of the ring (n). The orbitals of the highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) are localized in the edge region of the graphene flake. It was found that the edge region can react with a water molecule and H{sub 2}O is dissociated into OH radical and hydrogen atom (H) without an activation barrier. A lithium ion can bind strongly to the edge region. The ability of the edge region in the graphene flakes was discussed on the basis of theoretical results.
Alcoba, Diego R; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E; Oña, Ofelia B; Capuzzi, Pablo
2016-07-07
This work deals with the spin contamination in N-electron wave functions provided by the excitation-based configuration interaction methods. We propose a procedure to ensure a suitable selection of excited N-electron Slater determinants with respect to a given reference determinant, required in these schemes. The procedure guarantees the construction of N-electron wave functions which are eigenfunctions of the spin-squared operator Sˆ(2), avoiding any spin contamination. Our treatment is based on the evaluation of the excitation level of the determinants by means of the expectation value of an excitation operator formulated in terms of spin-free replacement operators. We report numerical determinations of energies and 〈Sˆ(2)〉 expectation values, arising from our proposal as well as from traditional configuration interaction methods, in selected open-shell systems, in order to compare the behavior of these procedures and their computational costs.
Ghosh, Soumen; Sonnenberger, Andrew L; Hoyer, Chad E; Truhlar, Donald G; Gagliardi, Laura
2015-08-11
The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for Kohn-Sham (KS) density functional theory (DFT). KS-DFT exchange-correlation functionals without nonlocal exchange fail to describe both ground- and excited-state charge transfer properly. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory with a new type of density functional called an on-top density functional. Here we have used MC-PDFT to study challenging ground- and excited-state charge-transfer processes by using on-top density functionals obtained by translating KS exchange-correlation functionals. For ground-state charge transfer, MC-PDFT performs better than either the PBE exchange-correlation functional or CASPT2 wave function theory. For excited-state charge transfer, MC-PDFT (unlike KS-DFT) shows qualitatively correct behavior at long-range with great improvement in predicted excitation energies.
Energy Technology Data Exchange (ETDEWEB)
Gao, Li-Na; Liu, Fu-Hu [Shanxi University, Institute of Theoretical Physics, Shanxi (China); Lacey, Roy A. [Stony Brook University, Departments of Chemistry and Physics, Stony Brook, NY (United States)
2016-05-15
Experimental results of the transverse-momentum distributions of φ mesons and Ω hyperons produced in gold-gold (Au-Au) collisions with different centrality intervals, measured by the STAR Collaboration at different energies (7.7, 11.5, 19.6, 27, and 39 GeV) in the beam energy scan (BES) program at the relativistic heavy-ion collider (RHIC), are approximately described by the single Erlang distribution and the two-component Schwinger mechanism. Moreover, the STAR experimental transverse-momentum distributions of negatively charged particles, produced in Au-Au collisions at RHIC BES energies, are approximately described by the two-component Erlang distribution and the single Tsallis statistics. The excitation functions of free parameters are obtained from the fit to the experimental data. A weak softest point in the string tension in Ω hyperon spectra is observed at 7.7 GeV. (orig.)
The thermotidal exciting function for water vapour absorption of solar radiation
Directory of Open Access Journals (Sweden)
M. BONAFEDE
1976-06-01
Full Text Available The thermotidal exciting function J is considered, for
the absorption of solar radiation by water vapour, according to the model
derived by Siebert. The Mugge-Moller formula for water vapour absorption
is integrated numerically, using experimental data for the water vapour
concentration in the troposphere and the stratosphere. It appears that
Siebort's formula is a reasonable approximation at low tropospheric levels
but it dramatically overestimates the water vapour thermotidal heating
in the upper troposphere and in the stratosphere. It seems thus possible
that, if the correct vertical profile is employed for J , the amplitudes and
phases of the diurnal temperature oscillations and of the tidal wind speeds
may suffer significant changes from those previously calculated and possibly explain the three hours delay of the observed phases from the computed values.
Lu, Deyu; Li, Yan; Rocca, Dario; Viet Nguyen, H.; Gygi, Francois; Galli, Giulia
2010-03-01
A recently developed technique to diagonalize iteratively dielectric matrices [1], is used to carry out efficient, ab-initio calculations of dispersion interactions, and excited state properties of nanostructures. In particular, we present results for the binding energies of weakly bonded molecular crystals [2], obtained at the EXX/RPA level of theory, and for absorption spectra of semiconducting clusters, obtained by an iterative solution of the Bethe-Salpeter equations [3]. We show that the ability to obtain the eigenmodes of dielectric matrices from Density Functional perturbation theory, without computing single particle excited states, greatly improves the efficiency of both EXX/RPA and many body perturbation theory [3,4] calculations and opens the way to large scale computations. [1] H. Wilson, F. Gygi and G. Galli, Phys. Rev. B , 78, 113303, 2008; and H. Wilson, D. Lu, F. Gygi and G. Galli, Phys. Rev. B, 79, 245106, 2009. [2] D. Lu, Y. Li, D. Rocca and G. Galli, Phys. Rev. Lett, 102, 206411, 2009; and Y. Li, D. Lu, V. Nguyen and G. Galli, J. Phys. Chem. C (submitted) [3] D. Rocca, D. Lu and G. Galli, submitted. [4] D. Lu, F. Gygi and G. Galli, Phys. Rev. Lett. 100, 147601, 2008. Work was funded by DOE/Scidac DE-FC02-06ER25794 and DOE/BES DE-FG02-06ER46262.
Hu, Chunping; Sugino, Osamu; Tateyama, Yoshitaka
2009-02-11
Time-dependent density functional theory (TDDFT) has become a standard tool for investigation of electronic excited states. However, for certain types of electronic excitations, TDDFT is known to give systematically inaccurate results, which has been attributed to the insufficiency of conventional exchange-correlation functionals, such as the local density approximation (LDA). To improve TDDFT performance within LDA, a modified linear response (MLR) scheme was recently proposed, in which the responses from not only the ground state, but also the intermediate excited states are taken into account. This scheme was shown to greatly improve TDDFT performance on the prediction of Rydberg and charge-transfer excitation energies of molecules. Yet, for a validation of this TDDFT-MLR scheme for excitation energies, there remain issues to be resolved regarding Rydberg transitions of single atoms before going to larger systems. In the present work, we show an adapted algorithm to construct the intermediate excited states for rare-gas atoms. With the technique, Rydberg transition energies can be well decoded from LDA, as will also be shown in the application of the TDDFT-MLR scheme to other types of atoms.
Senjean, Bruno; Jensen, Hans Jørgen Aa; Fromager, Emmanuel
2015-01-01
The computation of excitation energies in range-separated ensemble density-functional theory (DFT) is discussed. The latter approach is appealing as it enables the rigorous formulation of a multi-determinant state-averaged DFT method. In the exact theory, the short-range density functional, that complements the long-range wavefunction-based ensemble energy contribution, should vary with the ensemble weights even when the density is held fixed. This weight dependence ensures that the range-separated ensemble energy varies linearly with the ensemble weights. When the (weight-independent) ground-state short-range exchange-correlation functional is used in this context, curvature appears thus leading to an approximate weight-dependent excitation energy. In order to obtain unambiguous approximate excitation energies, we simply propose to interpolate linearly the ensemble energy between equiensembles. It is shown that such a linear interpolation method (LIM) effectively introduces weight dependence effects. LIM has...
Decoherence in Optically Excited Semiconductors: a perspective from non-equilibrium Green functions
Virk, Kuljit Singh
Decoherence is central to our understanding of the transition from the quantum to the classical world. It is also a way of probing the dynamics of interacting many-body systems. Photoexcited semiconductors are such systems in which the transient dynamics can be studied in considerable detail experimentally. Recent advances in spectroscopy of semiconductors provide powerful tools to explore many-body physics in new regimes. An appropriate theoretical framework is necessary to describe new physical effects now accessible for observation. We present a possible approach in this thesis, and discuss results of its application to an experimentally relevant scenario. The major portion of this thesis is devoted to a formalism for the multi-dimensional Fourier spectroscopy of semiconductors. A perturbative treatment of the electromagnetic field is used to derive a closed set of differential equations for the multi-particle correlation functions, which take into account the many-body effects up to third order in the field. A diagrammatic method is developed, in which we retain all features of the double-sided Feynman diagrams for bookkeeping the excitation scenario, and complement them by allowing for the description of interactions. We apply the formalism to study decoherence between the states of optically excited excitons embedded in an electron gas, and compare it with the decoherence between these states and the ground state. We derive a dynamical equation for the two-time correlation functions of excitons, and compare it with the corresponding equation for the interband polarization. It is argued, and verified by numerical calculation, that the decay of Raman coherence depends sensitively on how differently the superimposed exciton states interact with the electron gas, and that it can be much slower than the decay of interband polarization. We also present a new numerical approach based on the length gauge for modeling the time-dependent laser-semiconductor interaction
Energy Technology Data Exchange (ETDEWEB)
Lee, Sang Uck [Univ. of Ulsan, Ulsan (Korea, Republic of)
2013-08-15
The accurate prediction of vertical excitation energies is very important for the development of new materials in the dye and pigment industry. A time-dependent density functional theory (TD-DFT) approach coupled with 22 different exchange-correlation functionals was used for the prediction of vertical excitation energies in the halogenated copper phthalocyanine molecules in order to find the most appropriate functional and to determine the accuracy of the prediction of the absorption wavelength and observed spectral shifts. Among the tested functional, B3LYP functional provides much more accurate vertical excitation energies and UV-vis spectra. Our results clearly provide a benchmark calibration of the TD-DFT method for phthalocyanine based dyes and pigments used in industry.
Gorinevsky, D
1995-01-01
Considers radial basis function (RBF) network approximation of a multivariate nonlinear mapping as a linear parametric regression problem. Linear recursive identification algorithms applied to this problem are known to converge, provided the regressor vector sequence has the persistency of excitation (PE) property. The main contribution of this paper is formulation and proof of PE conditions on the input variables. In the RBF network identification, the regressor vector is a nonlinear function of these input variables. According to the formulated condition, the inputs provide PE, if they belong to domains around the network node centers. For a two-input network with Gaussian RBF that have typical width and are centered on a regular mesh, these domains cover about 25% of the input domain volume. The authors further generalize the proposed solution of the standard RBF network identification problem and study affine RBF network identification that is important for affine nonlinear system control. For the affine RBF network, the author formulates and proves a PE condition on both the system state parameters and control inputs.
Alam, Md Mehboob; Fromager, Emmanuel
2016-01-01
Ensemble density-functional theory (eDFT) suffers from the "ghost-interaction" (GI) error when approximate exchange-correlation functionals are used. In this letter, we present a rigorous GI correction (GIC) in the context of multideterminantal range-separated eDFT. The method, which relies on a double generalized adiabatic connection for ensembles, is equally applicable to standard Kohn-Sham eDFT. We show that GIC reduces the curvature of approximate ensemble energies drastically while providing considerably more accurate excitation energies, even for charge-transfer and double excitations.
Excitation function of elliptic flow in Au+Au collisions and the nuclear matter equation of state
Andronic, A; Basrak, Z; Bastid, N; Benabderrahmane, L; Berek, G; Caplar, R; Cordier, E; Crochet, Philippe; Dupieux, P; Dzelalija, M; Fodor, Z; Gasparic, I; Grishkin, Yu; Hartmann, O N; Herrmann, N; Hildenbrand, K D; Hong, B; Kecskeméti, J; Kim, Y J; Kirejczyk, M; Koczón, P; Korolija, M; Kotte, R; Kress, T; Lebedev, A; Leifels, Y; López, X; Mangiarotti, A; Merschmeyer, M; Neubert, W; Pelte, D; Petrovici, M; Rami, F; Reisdorf, W; de Schauenburg, B; Schüttauf, A; Seres, Z; Sikora, B; Sim, K S; Simion, V; Siwek-Wilczynska, K; Smolyankin, V T; Stockmeier, M R; Stoicea, G; Tyminski, Z; Wagner, P; Wisniewski, K; Wohlfarth, D; Xiao, Z G; Yushmanov, I E; Zhilin, A
2005-01-01
We present measurements of the excitation function of elliptic flow at midrapidity in Au+Au collisions at beam energies from 0.09 to 1.49 GeV per nucleon. For the integral flow, we discuss the interplay between collective expansion and spectator shadowing for three centrality classes. A complete excitation function of transverse momentum dependence of elliptic flow is presented for the first time in this energy range, revealing a rapid change with incident energy below 0.4 AGeV, followed by an almost perfect scaling at the higher energies. The equation of state of compressed nuclear matter is addressed through comparisons to microscopic transport model calculations.
Jensen, Lasse; Govind, Niranjan
2009-09-10
In this work, we present a study of the excitation energies of adenine, cytosine, guanine, thymine, and the adenine-thymine (AT) and guanine-cytosine (GC) base pairs using long-range corrected (LC) density functional theory. We compare three recent LC functionals, BNL, CAM-B3LYP, and LC-PBE0, with B3LYP and coupled cluster results from the literature. We find that the best overall performance is for the BNL functional based on LDA. However, in order to achieve this good agreement, a smaller attenuation parameter is needed, which leads to nonoptimum performance for ground-state properties. B3LYP, on the other hand, severely underestimates the charge-transfer (CT) transitions in the base pairs. Surprisingly, we also find that the CAM-B3LYP functional also underestimates the CT excitation energy for the GC base pair but correctly describes the AT base pair. This illustrates the importance of retaining the full long-range exact exchange even at distances as short as that of the DNA base pairs. The worst overall performance is obtained with the LC-PBE0 functional, which overestimates the excitations for the individual bases as well as the base pairs. It is therefore crucial to strike a good balance between the amount of local and long-range exact exchange. Thus, this work highlights the difficulties in obtained LC functionals, which provides a good description of both ground- and excited-state properties.
Thibaut, Aurore; Simis, Marcel; Battistella, Linamara Rizzo; Fanciullacci, Chiara; Bertolucci, Federica; Huerta-Gutierrez, Rodrigo; Chisari, Carmelo; Fregni, Felipe
2017-01-01
What determines motor recovery in stroke is still unknown and finding markers that could predict and improve stroke recovery is a challenge. In this study, we aimed at understanding the neural mechanisms of motor function recovery after stroke using neurophysiological markers by means of cortical excitability (transcranial magnetic stimulation-TMS) and brain oscillations (electroencephalography-EEG). In this cross-sectional study, 55 subjects with chronic stroke (62 ± 14 yo, 17 women, 32 ± 42 months post-stroke) were recruited in two sites. We analyzed TMS measures (i.e., motor threshold-MT-of the affected and unaffected sides) and EEG variables (i.e., power spectrum in different frequency bands and different brain regions of the affected and unaffected hemispheres) and their correlation with motor impairment as measured by Fugl-Meyer. Multiple univariate and multivariate linear regression analyses were performed to identify the predictors of good motor function. A significant interaction effect of MT in the affected hemisphere and power in beta bandwidth over the central region for both affected and unaffected hemispheres was found. We identified that motor function positively correlates with beta rhythm over the central region of the unaffected hemisphere, while it negatively correlates with beta rhythm in the affected hemisphere. Our results suggest that cortical activity in the affected and unaffected hemisphere measured by EEG provides new insights on the association between high-frequency rhythms and motor impairment, highlighting the role of an excess of beta in the affected central cortical region in poor motor function in stroke recovery.
Directory of Open Access Journals (Sweden)
Aurore Thibaut
2017-05-01
Full Text Available What determines motor recovery in stroke is still unknown and finding markers that could predict and improve stroke recovery is a challenge. In this study, we aimed at understanding the neural mechanisms of motor function recovery after stroke using neurophysiological markers by means of cortical excitability (transcranial magnetic stimulation—TMS and brain oscillations (electroencephalography—EEG. In this cross-sectional study, 55 subjects with chronic stroke (62 ± 14 yo, 17 women, 32 ± 42 months post-stroke were recruited in two sites. We analyzed TMS measures (i.e., motor threshold—MT—of the affected and unaffected sides and EEG variables (i.e., power spectrum in different frequency bands and different brain regions of the affected and unaffected hemispheres and their correlation with motor impairment as measured by Fugl-Meyer. Multiple univariate and multivariate linear regression analyses were performed to identify the predictors of good motor function. A significant interaction effect of MT in the affected hemisphere and power in beta bandwidth over the central region for both affected and unaffected hemispheres was found. We identified that motor function positively correlates with beta rhythm over the central region of the unaffected hemisphere, while it negatively correlates with beta rhythm in the affected hemisphere. Our results suggest that cortical activity in the affected and unaffected hemisphere measured by EEG provides new insights on the association between high-frequency rhythms and motor impairment, highlighting the role of an excess of beta in the affected central cortical region in poor motor function in stroke recovery.
Naro, Antonino; Bramanti, Alessia; Leo, Antonino; Manuli, Alfredo; Sciarrone, Francesca; Russo, Margherita; Bramanti, Placido; Calabrò, Rocco Salvatore
2017-01-07
The cerebellum regulates several motor functions through two main mechanisms, the cerebellum-brain inhibition (CBI) and the motor surround inhibition (MSI). Although the exact cerebellar structures and functions involved in such processes are partially known, Purkinje cells (PC) and their surrounding interneuronal networks may play a pivotal role concerning CBI and MSI. Cerebellar transcranial alternating current stimulation (tACS) has been proven to shape specific cerebellar components in a feasible, safe, effective, and non-invasive manner. The aim of our study was to characterize the cerebellar structures and functions subtending CBI and MSI using a tACS approach. Fifteen healthy individuals underwent a cerebellar tACS protocol at 10, 50, and 300 Hz, or a sham-tACS over the right cerebellar hemisphere. We measured the tACS aftereffects on motor-evoked potential (MEP) amplitude, CBI induced by tACS (tiCBI) at different frequencies, MSI, and hand motor task performance. None of the participants had any side effect related to tACS. After 50-Hz tACS, we observed a clear tiCBI-50Hz weakening (about +30%, p 0.6). Our preliminary data suggest that PC may represent the last mediator of tiCBI and that the surrounding interneuronal network may have an important role in updating MSI, tiCBI, and M1 excitability during tonic muscle contraction, by acting onto the PC. The knowledge of these neurophysiological issues offers new cues to design innovative, non-invasive neuromodulation protocols to shape cerebellar-cerebral functions.
Energy Technology Data Exchange (ETDEWEB)
Malikova, N
2005-09-15
Montmorillonite clays in low hydration states, with Na{sup +} and Cs{sup +} compensating counter ions, are investigated by a combination of microscopic simulation and quasi-elastic neutron scattering to obtain information on the local structure and dynamics of water and ions in the interlayer. At first predictions of simulation into the dynamics of water and ions at elevate temperatures are shown (0 deg C 80 deg C, pertinent for the radioactive waste disposal scenario) Marked difference is observed between the modes of diffusion of the Na{sup +} and C{sup +} counter ions. In water dynamics, a significant step towards bulk water behaviour is seen on transition from the mono- to bilayer states. Secondly, a detailed comparison between simulation and quasi-elastic neutron scattering (Neutron Spin Echo and Time-of-Flight) regarding ambient temperature water dynamics is presented. Overall, the approaches are found to be in good agreement with each other and limitations of each of the methods are clearly shown. (author)
Shetty, D V; Souliotis, G A; Keksis, A L; Soisson, S N; Stein, B C; Wuenschel, S
2006-01-01
The symmetry energy, temperature, density and isoscaling parameter, in $^{58}$Ni + $^{58}$Ni, $^{58}$Fe + $^{58}$Ni and $^{58}$Fe + $^{58}$Fe reactions at beam energies of 30, 40 and 47 MeV/nucleon, are studied as a function of excitation energy of the multifragmenting source. It is shown that the decrease in the isoscaling parameter is related to the near flattening of the temperature in the caloric curve, and the decrease in the density and the symmetry energy with increasing excitation energy. The decrease in the symmetry energy is mainly a consequence of decreasing density with increasing excitation rather than the increasing temperature. The symmetry energy as a function of density obtained from the correlation is in close agreement with the form, E$_{sym}(\\rho)$ $=$ 31.6 ($\\rho/\\rho_{\\circ})^{0.69}$.
Energy Technology Data Exchange (ETDEWEB)
Kullie, Ossama [CNRS et Universite de Strasbourg, Institut de Chimie, Laboratoire de Chimie Quantique, 1 Rue Blaise Pascal, F- 67008 Strasbourg cedex (France)
2012-07-01
In this poster I present a (time-dependent) density functional study of the 20 low-lying excited states as well the ground states of the zinc dimer Zn{sub 2}. I analyze the spectrum of the dimer obtained form all electrons calculations which are performed using time-depended density functional with a relativistic 4-components-, and spin-free-Hamiltonian. I show results for different well-known density functional approximations, in comparing with literature and experimental values, the results are very encouraging, especially for the lowest excited states of these dimers. However, the results show that only the long-range corrected functionals such CAMB3LYP gives the correct asymptotic behavior for the higher states, for which the best result is obtained, and a comparable result is obtained from PBE0 functional.
Narrow structure in the excitation function of η photoproduction off the neutron.
Werthmüller, D; Witthauer, L; Keshelashvili, I; Aguar-Bartolomé, P; Ahrens, J; Annand, J R M; Arends, H J; Bantawa, K; Beck, R; Bekrenev, V; Braghieri, A; Branford, D; Briscoe, W J; Brudvik, J; Cherepnya, S; Demissie, B; Dieterle, M; Downie, E J; Drexler, P; Fil'kov, L V; Fix, A; Glazier, D I; Hamilton, D; Heid, E; Hornidge, D; Howdle, D; Huber, G M; Jaegle, I; Jahn, O; Jude, T C; Käser, A; Kashevarov, V L; Kondratiev, R; Korolija, M; Kruglov, S P; Krusche, B; Kulbardis, A; Lisin, V; Livingston, K; MacGregor, I J D; Maghrbi, Y; Mancell, J; Manley, D M; Marinides, Z; Martinez, M; McGeorge, J C; McNicoll, E F; Metag, V; Middleton, D G; Mushkarenkov, A; Nefkens, B M K; Nikolaev, A; Novotny, R; Oberle, M; Ostrick, M; Oussena, B; Pedroni, P; Pheron, F; Polonski, A; Prakhov, S N; Robinson, J; Rosner, G; Rostomyan, T; Schumann, S; Sikora, M H; Sober, D; Starostin, A; Supek, I; Thiel, M; Thomas, A; Unverzagt, M; Watts, D P
2013-12-06
The photoproduction of η mesons off nucleons bound in 2H and 3He has been measured in coincidence with recoil protons and recoil neutrons for incident photon energies from threshold up to 1.4 GeV. The experiments were performed at the Mainz MAMI accelerator, using the Glasgow tagged photon facility. Decay photons from the η→2γ and η→3π0 decays and the recoil nucleons were detected with an almost 4π electromagnetic calorimeter combining the Crystal Ball and TAPS detectors. The data from both targets are of excellent statistical quality and show a narrow structure in the excitation function of γn→nη. The results from the two measurements are consistent, taking into account the expected effects from nuclear Fermi motion. The best estimates for position and intrinsic width of the structure are W=(1670±5) MeV and Γ=(30±15) MeV. For the first time precise results for the angular dependence of this structure have been extracted.
A narrow structure in the excitation function of eta-photoproduction off the neutron
Werthmueller, D; Keshelashvili, I; Aguar-Bartolome, P; Ahrens, J; Annand, J R M; Arends, H J; Bantawa, K; Beck, R; Bekrenev, V; Braghieri, A; Branford, D; Briscoe, W J; Brudvik, J; Cherepnya, S; Demissie, B; Dieterle, M; Downie, E J; Drexler, P; Fil'kov, L V; Fix, A; Glazier, D I; Hamilton, D; Heid, E; Hornidge, D; Howdle, D; Huber, G M; Jaegle, I; Jahn, O; Jude, T C; Kaeser, A; Kashevarov, V L; Kondratiev, R; Korolija, M; Kruglov, S P; Krusche, B; Kulbardis, A; Lisin, V; Livingston, K; MacGregor, I J D; Maghrbi, Y; Mancell, J; Manley, D M; Marinides, Z; Martinez, M; McGeorge, J C; McNicoll, E F; Metag, V; Middleton, D G; Mushkarenkov, A; Nefkens, B M K; Nikolaev, A; Novotny, R; Oberle, M; Ostrick, M; Oussena, B; Pedroni, P; Pheron, F; Polonski, A; Prakhov, S N; Robinson, J; Rosner, G; Rostomyan, T; Schumann, S; Sikora, M H; Sober, D; Starostin, A; Supek, I; Thiel, M; Thomas, A; Unverzagt, M; Watts, D P
2013-01-01
The photoproduction of $\\eta$-mesons off nucleons bound in $^2$H and $^3$He has been measured in coincidence with recoil protons and recoil neutrons for incident photon energies from threshold up to 1.4 GeV. The experiments were performed at the Mainz MAMI accelerator, using the Glasgow tagged photon facility. Decay photons from the $\\eta\\rightarrow 2\\gamma$ and $\\eta\\rightarrow 3\\pi^0$ decays and the recoil nucleons were detected with an almost $4\\pi$ electromagnetic calorimeter combining the Crystal Ball and TAPS detectors. The data from both targets are of excellent statistical quality and show a narrow structure in the excitation function of $\\gamma n\\rightarrow n\\eta$. The results from the two measurements are consistent taking into account the expected effects from nuclear Fermi motion. The best estimates for position and intrinsic width of the structure are $W$ = (1670$\\pm$5) MeV and $\\Gamma$ =(30$\\pm$15) MeV. For the first time precise results for the angular dependence of this structure have been ext...
A ΔE-E Telescope with Ionization Chamber Used in Excitation Function Measurement
Institute of Scientific and Technical Information of China (English)
LiSonglin; WangQi; DongYuchuan; XuHuagen; ChenRuofu
2003-01-01
A thorough study of excitation function in dissipative heavy ion collision requires the identification of the nuclear charge number Z of the reaction products. For this purpose, a special designed ΔE-E telescope is employed, which consists of a gas filled ionization chamber to detect the energy loss and a position sensitive semiconductor Si detector (300μm in thickness and 8 mm×45 mm in active area) as the residual energy detector. The ionization chamber with a sensitive length of about 60 mm, is divided into two parts of ΔE1 and ΔE2, each with length of 30 mm. The trajectory of the incident particles is parallel to the direction of the electric field in the ionization chamber. The anodes of ΔE1 and ΔE2 are realized through the rectangular empty metallic frames. In order to collect ionized charge produced by the incident particle inside the ionization chamber effectively, two equipotential frame-shape electrodes were placed on both sides of each anode, to form a strong electric focused field toward the anode. The advantages of this type of the detector arc as follows: (1)lower energy detection threshold; (2) wide dynamical range both for the light particles and the heavy fragments;(3) larger solid angle coverage with a relatively smaller detector size based on the position information from the Si detector.
Directory of Open Access Journals (Sweden)
Kharab Rajesh
2014-03-01
Full Text Available We have investigated the relative importance of the energy dependence of diffuseness parameter and barrier position in the description of the fusion excitation function data of some heavy ion systems in near barrier energy region. The effects of the energy dependent diffuseness parameter are found to be much more prominent in comparison to those of barrier position.
Enticott, Peter G.; Rinehart, Nicole J.; Tonge, Bruce J.; Bradshaw, John L.; Fitzgerald, Paul B.
2010-01-01
Aim: Controversy surrounds the distinction between high-functioning autism (HFA) and Asperger disorder, but motor abnormalities are associated features of both conditions. This study examined motor cortical inhibition and excitability in HFA and Asperger disorder using transcranial magnetic stimulation (TMS). Method: Participants were diagnosed by…
DEFF Research Database (Denmark)
List, Nanna Holmgaard; Olsen, Jógvan Magnus Haugaard; Rocha-Rinza, Tomás
2012-01-01
are found to give the overall best performance. The Coulomb-attenuated CAM-B3LYP functional systematically overestimates the excitation energies of the charged states; however, its error has the attractive feature of being size-independent and almost identical for the considered anionic and cationic systems...
Goodman, Barbara E.
2008-01-01
Ion channels are essential for the basic physiological function of excitable cells such as nerve, skeletal, cardiac, and smooth muscle cells. Mutations in genes that encode ion channels have been identified to cause various diseases and disorders known as channelopathies. An understanding of how individual ion channels are involved in the…
Excitation functions for nuclear reactions with interaction of up to 47-MeV deuterons with tin
Energy Technology Data Exchange (ETDEWEB)
Gonchar, A.V.; Kondratev, S.N.; Lobach, Y.N.; Nevskii, S.V.; Sklyarenko, V.D.; Tokarevskii, V.V. [Institute of Nuclear Research (Russian Federation)
1994-03-01
The investigations, initiated in, of the deuteron excitation functions for nuclear reactions with interaction energies of up to several tens of MeV were continued. The aim of the investigations is to obtain experimental data that can be used to determine the concentration of nuclides forming as a result of the transmutation of nuclei of the deuteron-irradiated material as well as to study the possibilities of predicting the data theoretically. In the present work we measured the excitation function for reactions in which long-lived nuclides are formed under irradiation of tin by deuterons. Calculations of the excitation functions were performed on the basis of the model of pre-equilibrium emission of nucleons and evaporation of nucleons and {gamma}-rays from the compound nucleus using the program ALICE LIVERMORE. Conclusions are drawn on the basis of a comparison of the measurements and calculations about the role of the compound-nucleus mechanism in reactions with deuterons on tin and the possibility of using the ALICE LIVERMORE program for predicting reaction excitation functions. Thus far the only such investigation for tin is the experiment performed with deuteron energies up to 13.6 MeV.
Grozema, FC; Telesca, R; Snijders, JG; Siebbeles, LDA
2003-01-01
This paper discusses a time-dependent density functional theory study of the effect of molecular structure on the excited state polarizability of conjugated molecules. A short phenylenevinylene oligomer containing three phenyl rings (PV2, distyryl benzene) is taken as a model system. Introduction of
DEFF Research Database (Denmark)
Senjean, Bruno; Knecht, Stefan; Jensen, Hans Jørgen Aa
2015-01-01
Gross-Oliveira-Kohn density-functional theory (GOK-DFT) for ensembles is, in principle, very attractive but has been hard to use in practice. A practical model based on GOK-DFT for the calculation of electronic excitation energies is discussed. The model relies on two modifications of GOK-DFT: us...
Enticott, Peter G.; Rinehart, Nicole J.; Tonge, Bruce J.; Bradshaw, John L.; Fitzgerald, Paul B.
2010-01-01
Aim: Controversy surrounds the distinction between high-functioning autism (HFA) and Asperger disorder, but motor abnormalities are associated features of both conditions. This study examined motor cortical inhibition and excitability in HFA and Asperger disorder using transcranial magnetic stimulation (TMS). Method: Participants were diagnosed by…
Goodman, Barbara E.
2008-01-01
Ion channels are essential for the basic physiological function of excitable cells such as nerve, skeletal, cardiac, and smooth muscle cells. Mutations in genes that encode ion channels have been identified to cause various diseases and disorders known as channelopathies. An understanding of how individual ion channels are involved in the…
Rabanal-León, Walter A; Murillo-López, Juliana A; Páez-Hernández, Dayán; Arratia-Pérez, Ramiro
2015-09-24
The high interest in lanthanide chemistry, and particularly in their luminescence, has been encouraged by the need of understanding the lanthanide chemical coordination and how the design of new luminescent materials can be affected by this. This work is focused on the understanding of the electronic structure, bonding nature, and optical properties of a set of lanthanide hexaaza macrocyclic complexes, which can lead to potential optical applications. Here we found that the DFT ground state of the open-shell complexes are mainly characterized by the manifold of low lying f states, having small HOMO-LUMO energy gaps. The results obtained from the wave function theory calculations (SO-RASSI) put on evidence the multiconfigurational character of their ground state and it is observed that the large spin-orbit coupling and the weak crystal field produce a strong mix of the ground and the excited states. The electron localization function (ELF) and the energy decomposition analysis (EDA) support the idea of a dative interaction between the macrocyclic ligand and the lanthanide center for all the studied systems; noting that, this interaction has a covalent character, where the d-orbital participation is evidenced from NBO analysis, leaving the f shell completely noninteracting in the chemical bonding. From the optical part we observed in all cases the characteristic intraligand (IL) (π-π*) and ligand to metal charge-transfer (LMCT) bands that are present in the ultraviolet and visible regions, and for the open-shell complexes we found the inherent f-f electronic transitions on the visible and near-infrared region.
Gulans, Andris; Kontur, Stefan; Meisenbichler, Christian; Nabok, Dmitrii; Pavone, Pasquale; Rigamonti, Santiago; Sagmeister, Stephan; Werner, Ute; Draxl, Claudia
2014-09-01
Linearized augmented planewave methods are known as the most precise numerical schemes for solving the Kohn-Sham equations of density-functional theory (DFT). In this review, we describe how this method is realized in the all-electron full-potential computer package, exciting. We emphasize the variety of different related basis sets, subsumed as (linearized) augmented planewave plus local orbital methods, discussing their pros and cons and we show that extremely high accuracy (microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. These are preferably used to compute optical and electron-loss spectra for metals, molecules and semiconductors with weak electron-hole interactions. exciting makes use of many-body perturbation theory for charged and neutral excitations. To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G0W0. Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation, which allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more.
Directory of Open Access Journals (Sweden)
Thomas eGrüter
2015-05-01
Full Text Available Psychosis is accompanied by severe attentional deficits, and impairments in associational-memory processing and sensory information processing that are ascribed to dysfunctions in prefrontal and hippocampal function. Disruptions of glutamatergic signalling may underlie these alterations: Antagonism of the N-methyl-D-aspartate receptor (NMDAR results in similar molecular, cellular, cognitive and behavioural changes in rodents and/or humans as those that occur in psychosis, raising the question as to whether changes in glutamatergic transmission may be intrinsic to the pathophysiology of the disease. In an animal model of psychosis that comprises treatment with the irreversible NMDAR-antagonist, MK801, we explored the cellular mechanisms that may underlie hippocampal dysfunction in psychosis. MK801-treatment resulted in a profound loss of hippocampal LTP that was evident 4 weeks after treatment. Whereas neuronal expression of the immediate early gene, Arc, was enhanced in the hippocampus by spatial learning in controls, MK801-treated animals failed to show activity-dependent increases in Arc expression. By contrast, a significant increase in basal Arc expression in the absence of learning was evident compared to controls. Paired-pulse facilitation was increased at the 40 ms interval indicating that NMDAR and/or fast GABAergic-mediated neurotransmission was disrupted. In line with this, MK801-treatment resulted in a significant decrease in GABA(A, and increase in GABA(B-receptor-expression in PFC, along with a significant increase of GABA(B- and NMDAR-GluN2B expression in the dentate gyrus. NMDAR-GluN1 or GluN2A subunit expression was unchanged. These data suggest that in psychosis, deficits in hippocampus-dependent memory may be caused by a loss of hippocampal LTP that arises through enhanced hippocampal neuronal excitability, altered GluN2B and GABA receptor expression and an uncoupling of the hippocampus-prefrontal cortex circuitry.
Directory of Open Access Journals (Sweden)
Markus Kuksis
Full Text Available Hydrogen sulfide (H2S, a gasotransmitter endogenously found in the central nervous system, has recently been suggested to act as a signalling molecule in the brain having beneficial effects on cardiovascular function. This study was thus undertaken to investigate the effect of NaHS (an H2S donor in the subfornical organ (SFO, a central nervous system site important to blood pressure regulation. We used male Sprague-Dawley rats for both in vivo and in vitro experiments. We first used RT-PCR to confirm our previous microarray analyses showing that mRNAs for the enzymes required to produce H2S are expressed in the SFO. We then used microinjection techniques to investigate the physiological effects of NaHS in SFO, and found that NaHS microinjection (5 nmol significantly increased blood pressure (mean AUC = 853.5±105.7 mmHg*s, n = 5. Further, we used patch-clamp electrophysiology and found that 97.8% (88 of 90 of neurons depolarized in response to NaHS. This response was found to be concentration dependent with an EC50 of 35.6 µM. Coupled with the depolarized membrane potential, we observed an overall increase in neuronal excitability using an analysis of rheobase and action potential firing patterns. This study has provided the first evidence of NaHS and thus H2S actions and their cellular correlates in SFO, implicating this brain area as a site where H2S may act to control blood pressure.
Grüter, Thomas; Wiescholleck, Valentina; Dubovyk, Valentyna; Aliane, Verena; Manahan-Vaughan, Denise
2015-01-01
Psychosis is accompanied by severe attentional deficits, and impairments in associational-memory processing and sensory information processing that are ascribed to dysfunctions in prefrontal and hippocampal function. Disruptions of glutamatergic signaling may underlie these alterations: Antagonism of the N-methyl-D-aspartate receptor (NMDAR) results in similar molecular, cellular, cognitive and behavioral changes in rodents and/or humans as those that occur in psychosis, raising the question as to whether changes in glutamatergic transmission may be intrinsic to the pathophysiology of the disease. In an animal model of psychosis that comprises treatment with the irreversible NMDAR-antagonist, MK801, we explored the cellular mechanisms that may underlie hippocampal dysfunction in psychosis. MK801-treatment resulted in a profound loss of hippocampal LTP that was evident 4 weeks after treatment. Whereas neuronal expression of the immediate early gene, Arc, was enhanced in the hippocampus by spatial learning in controls, MK801-treated animals failed to show activity-dependent increases in Arc expression. By contrast, a significant increase in basal Arc expression in the absence of learning was evident compared to controls. Paired-pulse (PP) facilitation was increased at the 40 ms interval indicating that NMDAR and/or fast GABAergic-mediated neurotransmission was disrupted. In line with this, MK801-treatment resulted in a significant decrease in GABA(A), and increase in GABA(B)-receptor-expression in PFC, along with a significant increase of GABA(B)- and NMDAR-GluN2B expression in the dentate gyrus. NMDAR-GluN1 or GluN2A subunit expression was unchanged. These data suggest that in psychosis, deficits in hippocampus-dependent memory may be caused by a loss of hippocampal LTP that arises through enhanced hippocampal neuronal excitability, altered GluN2B and GABA receptor expression and an uncoupling of the hippocampus-prefrontal cortex circuitry. PMID:26042007
Kuksis, Markus; Smith, Pauline M; Ferguson, Alastair V
2014-01-01
Hydrogen sulfide (H2S), a gasotransmitter endogenously found in the central nervous system, has recently been suggested to act as a signalling molecule in the brain having beneficial effects on cardiovascular function. This study was thus undertaken to investigate the effect of NaHS (an H2S donor) in the subfornical organ (SFO), a central nervous system site important to blood pressure regulation. We used male Sprague-Dawley rats for both in vivo and in vitro experiments. We first used RT-PCR to confirm our previous microarray analyses showing that mRNAs for the enzymes required to produce H2S are expressed in the SFO. We then used microinjection techniques to investigate the physiological effects of NaHS in SFO, and found that NaHS microinjection (5 nmol) significantly increased blood pressure (mean AUC = 853.5±105.7 mmHg*s, n = 5). Further, we used patch-clamp electrophysiology and found that 97.8% (88 of 90) of neurons depolarized in response to NaHS. This response was found to be concentration dependent with an EC50 of 35.6 µM. Coupled with the depolarized membrane potential, we observed an overall increase in neuronal excitability using an analysis of rheobase and action potential firing patterns. This study has provided the first evidence of NaHS and thus H2S actions and their cellular correlates in SFO, implicating this brain area as a site where H2S may act to control blood pressure.
Alam, Md. Mehboob; Knecht, Stefan; Fromager, Emmanuel
2016-07-01
Ensemble density-functional theory (eDFT) suffers from the so-called "ghost-interaction" error when approximate exchange-correlation functionals are used. In this work, we present a rigorous ghost-interaction correction (GIC) scheme in the context of range-separated eDFT. The method relies on an exact decomposition of the ensemble short-range exchange-correlation energy into a multideterminantal exact exchange term, which involves the long-range interacting ensemble density matrix, instead of the Kohn-Sham (KS) one, and a complementary density-functional correlation energy. A generalized adiabatic connection formula is derived for the latter. In order to perform practical calculations, the complementary correlation functional is simply modeled by its ground-state local density approximation (LDA), while long-range interacting ground- and excited-state wave functions are obtained self-consistently by combining a long-range configuration-interaction calculation with a short-range LDA potential. We show that the GIC reduces the curvature of approximate range-separated ensemble energies drastically while providing considerably more accurate excitation energies, even for charge-transfer and double excitations. Interestingly, the method performs well also in the context of standard KS-eDFT, which is recovered when the range-separation parameter is set to 0.
Coccia, Emanuele; Guidoni, Leonardo
2014-01-01
In this letter we report the singlet ground state structure of the full carotenoid peridinin by means of variational Monte Carlo (VMC) calculations. The VMC relaxed geometry has an average bond length alternation of 0.1165(10) {\\AA}, larger than the values obtained by DFT (PBE, B3LYP and CAM-B3LYP) and shorter than that calculated at the Hartree-Fock (HF) level. TDDFT and EOM-CCSD calculations on a reduced peridinin model confirm the HOMO-LUMO major contribution of the Bu+-like (S2) bright excited state. Many Body Green's Function Theory (MBGFT) calculations of the vertical excitation energy of the Bu+-like state for the VMC structure (VMC/MBGFT) provide excitation energy of 2.62 eV, in agreement with experimental results in n-hexane (2.72 eV). The dependence of the excitation energy on the bond length alternation in the MBGFT and TDDFT calculations with different functionals is discussed.
Iwanus, Nikolas; Hudson, Darren D; Hu, Tomonori; Jackson, Stuart D
2014-03-01
We introduce the concept of directly exciting the lower level of a laser transition in addition to the upper laser level for the provision of new possibilities for light emission from a fiber. In a first demonstration, using diode laser light at 1150 and 1950 nm, we respectively excite the upper and lower laser level of the 5I(6)→5I(7) transition (2.9 μm) of Ho3+-doped ZBLAN, demonstrating a power-scalable arrangement that can switch between free-running and superluminescent spectral output. The spectral composition of the gain-switched pulse derived from modulating the upper laser level pump light depends entirely on the degree of lower laser level excitation at 1950 nm.
Sato, Shunsuke A.; Taniguchi, Yasutaka; Shinohara, Yasushi; Yabana, Kazuhiro
2015-12-01
We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.
Energy Technology Data Exchange (ETDEWEB)
Sato, Shunsuke A. [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Taniguchi, Yasutaka [Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan); Department of Medical and General Sciences, Nihon Institute of Medical Science, 1276 Shimogawara, Moroyama-Machi, Iruma-Gun, Saitama 350-0435 (Japan); Shinohara, Yasushi [Max Planck Institute of Microstructure Physics, 06120 Halle (Germany); Yabana, Kazuhiro [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan)
2015-12-14
We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.
Excitation functions for(d,x)reactions on $^{133}$Cs up to $E_d = 40$ MeV
Tárkányi, F; Takács, S; Hermanne, A; Baba, M; Ignatyuk, A V
2016-01-01
In the frame of a systematic study of excitation functions of deuteron induced reactions the excitation functions of the $^{133}$Cs(d,x)$^{133m,133mg,131mg}$Ba, ${134,132}$Cs and $^{129m}$Xe nuclear reactions were measured up to 40 MeV deuteron energies by using the stacked foil irradiation technique and $\\gamma$-ray spectroscopy of activated samples. The results were compared with calculations performed with the theoretical nuclear reaction codes ALICE-IPPE-D, EMPIRE II-D and TALYS calculation listed in the TENDL-2014 library. A moderate agreement was obtained. Based on the integral yields deduced from our measured cross sections, production of $^{131}$Cs via the $^{133}$Cs(d,4n)$^{131}$Ba $\\longrightarrow$ $^{131}$Cs reaction and $^{133}$Ba via $^{133}$Cs(d,2n) reactions is discussed in comparison with other charged particle production routes.
Excitation functions of (nat)Zn(p,x) nuclear reactions with proton beam energy below 18 MeV.
Asad, Ali H; Chan, Sun; Morandeau, Laurence; Cryer, David; Smith, Suzanne V; Price, Roger I
2014-12-01
We measured the excitation functions of (nat)Zn (p,x) reactions up to 17.6MeV, using the stacked-foils activation technique. High-purity natural zinc (and copper) foils were irradiated with proton beams generated by an 18MeV isochronous cyclotron. Activated foils were measured using high-purity Ge gamma spectroscopy to quantify the radionuclides (61)Cu, (66)Ga, (67)Ga, and (65)Zn produced from the reactions. Thick-target integral yields were also deduced from the measured excitation functions of the produced radioisotopes. These results were compared with the published literature and were found to be in good agreement with most reports, particularly those most recently compiled.
Extension of the excitation functions of deuteron induced reactions on natSn up to 50 MeV
Hermanne, A.; Tárkányi, F.; Ditrói, F.; Takács, S.
2017-01-01
Using the stacked-foil activation technique, cross-sections of deuteron induced reactions on natural Sn targets were determined up to 50 MeV. Excitation functions are reported for the product nuclides 116mSb, 117Sb, 118mSb, 120mSb 122m+gSb, 124m+gSb, 110Sn(cum), 113m+gSn(cum), 117mSn, 110mIn(cum), 110gIn, 111m+gIn(cum), 113mIn, 114mIn 115mIn. Comparison with earlier published data at lower energy is discussed. For all excitation functions a theoretical calculation using the TALYS 1.6 (on-line TENDL-2015 library) code is shown.
Imaging of rotational wave-function in photodissociation of rovibrationally excited HCl molecules
Grygoryeva, K.; Rakovský, J.; Votava, O.; Fárník, M.
2017-07-01
We demonstrate a visualization of quantum mechanical phenomena with the velocity map imaging (VMI) technique, combining vibrationally mediated photodissociation (VMP) of a simple diatomic HCl with the VMI of its H-photofragments. Free HCl molecules were excited by a pump infrared (IR) laser pulse to particular rotational J levels of the v = 2 vibrational state, and subsequently a probe ultraviolet laser photodissociated the molecule at a fixed wavelength of 243.07 nm where also the H-fragments were ionized. The molecule was aligned by the IR excitation with respect to the IR laser polarization, and this alignment was reflected in the angular distribution of the H-photofragments. In particular, the highest degree of molecular alignment was achieved for the J =1 ←0 transition, which exclusively led to the population of a single rotational state with M = 0. The obtained images were analyzed for further details of the VMP dynamics, and different J states were studied as well. Additionally, we investigated the dynamic evolution of the excited states by changing the pump-probe laser pulse delay; the corresponding images reflected dephasing due to a coupling between the molecular angular momentum and nuclear spin. Our measurements confirmed previous observation using the time-of-flight technique by Sofikitis et al. [J. Chem. Phys. 127, 144307 (2007)]. We observed a partial recovery of the originally excited state after 60 ns in agreement with the previous observation.
Excitation Functions of Fusion and Fission for 32S+170Er at Energies Near and Below Coulomb Barrier
Institute of Scientific and Technical Information of China (English)
BAO; Peng-fei; LIN; Cheng-jian; YANG; Feng; JIA; Hui-ming; XU; Xin-xing; YANG; Lei; SUN; Li-jie; MA; Nan-ru; ZHANG; Huan-qiao; LIU; Zu-hua
2013-01-01
Excitation functions of fusion evaporation residue(ER)and fission for 32S+170Er system at near barrier energy region were measured,respectively.With the comparison to the calculations of coupledchannels effects,it is accessible to investigate the impacts on the fusion and fission processes of target deformation and the dependence on the entrance-channel.The experiment was performed at Beijing HI-13 Tandem Accelerator.Fission and fusion evaporation
Excitation function and isomeric ratio of Tc-isotopes from the {sup 93}Nb(α, xn) reaction
Energy Technology Data Exchange (ETDEWEB)
Kim, K. [Department of Physics, Kyungpook National University, Daegu 702-701 (Korea, Republic of); Kim, G.N., E-mail: gnkim@knu.ac.kr [Department of Physics, Kyungpook National University, Daegu 702-701 (Korea, Republic of); Naik, H. [Department of Physics, Kyungpook National University, Daegu 702-701 (Korea, Republic of); Rediochemistry Division, Bhabha Atomic Research Center, Trombay, Mumbai 400085 (India); Zaman, M. [Department of Physics, Kyungpook National University, Daegu 702-701 (Korea, Republic of); Yang, S.-C.; Song, T.-Y. [Nuclear Data Center, Korea Atomic Energy Research Institute, Daejeon 305-353 (Korea, Republic of); Guin, R.; Das, S.K. [Variable Energy Cyclotron Centre, 1/AF Bidhan Nagar, Kolkata 700064 (India)
2015-03-15
The excitation functions of {sup 94–96}Tc isotopes and independent isomeric ratios of {sup 93m, g}Tc, {sup 94m, g}Tc, and {sup 95m, g}Tc from the {sup 93}Nb(α, xn) reaction within the energy range below 40 MeV have been determined by using a stacked-foil activation and an off-line γ-ray spectrometric technique at the Variable Energy Cyclotron Center, Kolkota, India. The excitation function of {sup 94–96}Tc in the {sup 93}Nb(α, xn) reaction was also calculated by using the computer code TALYS 1.6. The present data are found to be in general agreement with the literature data but have similar trend with some deviation from calculated data of the TALYS 1.6 code. The isomeric ratios of {sup 93m, g}Tc, {sup 94m, g}Tc, and {sup 95m, g}Tc in the {sup 93}Nb(α, xn) reactions from the present work and literature data were compared with similar data in the {sup 93}Nb({sup 3}He, xn) and {sup 96}Mo(p, xn) reactions. In all the three reactions, the isomeric ratios increase with the increasing excitation energy. However, at all excitation energies, the isomeric ratios of {sup 93m, g}Tc, {sup 94m, g}Tc, and {sup 95m, g}Tc in the {sup 93}Nb(α, xn) and {sup 93}Nb({sup 3}He, xn) reactions are higher than those in the {sup 96}Mo(p, xn) reactions, which indicate the role of input angular momentum besides excitation energy. Above the excitation energy of 35–55 MeV, the isomeric ratios of {sup 95m, g}Tc, {sup 94m, g}Tc, and {sup 93m, g}Tc decrease in all the {sup 93}Nb(α, xn), {sup 93}Nb({sup 3}He, xn) and {sup 96}Mo(p, xn) reactions. This decreasing trend at higher excitation energy indicates the starting of pre-equilibrium reaction, which depends on the target, projectile, and type of reaction products.
Variation of Excited-State Dynamics in Trifluoromethyl Functionalized C60 Fullerenes
Energy Technology Data Exchange (ETDEWEB)
Park, Jaehong; Ramirez, Jessica J.; Clikeman, Tyler T.; Larson, Bryon W.; Boltalina, Olga V.; Strauss, Steven H.; Rumbles, Garry
2016-09-07
We report on electronically excited-state dynamics of three different trifluoromethyl C60 fullerenes (TMFs, C60(CF3)n: C60/4-1, C60/6-2, and C60/10-1, featuring four, six, and ten trifluoromethyl groups, respectively) using steady-state and time-resolved optical spectroscopy as well as ultrafast pump/probe transient absorption spectroscopy. C60/4-1 and C60/6-2 dissolved in toluene solvent show near-unity S1--T1 intersystem crossing quantum yield (..phi..ISC), ca. 1 ns S1-state lifetimes, and microsecond-timescale T1-state lifetimes, which are typical of the fullerene class. On the other hand, C60/10-1 exhibits a dominant sub-nanosecond nonradiative S1--S0 relaxation mechanism and negligible ..phi..ISC, therefore decreasing the average excited-state lifetime (..tau..avg) by about 5 orders of magnitude compared to that of C60/4-1 and C60/6-2 (..tau..avg approx. 17 us and 54 us for C60/4-1 and C60/6-2, respectively, whereas ..tau..avg approx. 100 ps for C60/10-1). These excited-state characteristics of C60/4-1 and C60/6-2 are preserved in polymer matrix, suggesting that fullerene/polymer interactions do not modulate intrinsic photophysics of trifluoromethyl-substituted fullerenes. The contrasting excited- state study results of C60/4-1 and C60/6-2 to that of C60/10-1 infer that intrinsic optical properties and excited-state dynamics can be affected by the substitution on the fullerene.
Mikhailov, Ivan A.; Tafur, Sergio; Masunov, Artëm E.
2008-01-01
The effect of static and dynamic electron correlation on the nature of excited states and state-to-state transition dipole moments is studied with a multideterminant wave function approach on the example of all-trans linear polyenes ( C4H6 , C6H8 , and C8H10 ). Symmetry-forbidden singlet nAg states were found to separate into three groups: purely single, mostly single, and mostly double excitations. The excited-state absorption spectrum is dominated by two bright transitions: 1Bu-2Ag and 1Bu-mAg , where mAg is the state, corresponding to two-electron excitation from the highest occupied to lowest unoccupied molecular orbital. The richness of the excited-state absorption spectra and strong mixing of the doubly excited determinants into lower- nAg states, reported previously at the complete active space self-consistent field level of theory, were found to be an artifact of the smaller active space, limited to π orbitals. When dynamic σ-π correlation is taken into account, single- and double-excited states become relatively well separated at least at the equilibrium geometry of the ground state. This electronic structure is closely reproduced within time-dependent density-functional theory (TD DFT), where double excitations appear in a second-order coupled electronic oscillator formalism and do not mix with the single excitations obtained within the linear response. An extension of TD DFT is proposed, where the Tamm-Dancoff approximation (TDA) is invoked after the linear response equations are solved (a posteriori TDA). The numerical performance of this extension is validated against multideterminant-wave-function and quadratic-response TD DFT results. It is recommended for use with a sum-over-states approach to predict the nonlinear optical properties of conjugated molecules.
Directory of Open Access Journals (Sweden)
Rashid M.H.
2011-10-01
Full Text Available Excitation functions for sixteen evaporation residues produced in the interaction of 20Ne with 165Ho have been measured in the projectile energy range ≈88-164 MeV, using catcher foil activation technique followed by gamma-ray spectrometry. It has been found in general that the excitation functions of evaporation residues produced via xn/pxn channels satisfactorily reproduced with the statistical model code PACE-2 after subtraction of precursor decay contribution. The significant enhancement in the measured excitation functions for the residues produced in alpha emission channels over the PACE-2 predictions has been observed. These alpha emission channels are attributed to incomplete fusion reaction process. The results indicate the occurrence of incomplete fusion involving break-up of projectile 20Ne into 4He + 16O and /or 8Be + 12C followed by fusion of one of the fragments with target nucleus 165Ho. The analysis of the present data suggest that probability of incomplete fusion increases with projectile energy. The ICF fraction FICF also increases with increasing mass-asymmetry of the entrance channel.
Directory of Open Access Journals (Sweden)
Salah Atta
2014-12-01
Conclusion: Patients with pre-excitation syndrome may have depressed LV function unrelated to tachyarrhythmia, especially if the AP has a septal location. This dysfunction may be associated with the LV dyssynchronus contraction caused by pre-excitation. The use of TDI and speckle tracking echocardiographic techniques may be associated with an increase in the identification of manifest pre-excitation patients with significant LV dyssynchrony.
Beecher, L. C.; Williams, F. T.
1970-01-01
Gas-driven vibration exciter produces a sinusoidal excitation function controllable in frequency and in amplitude. It allows direct vibration testing of components under normal loads, removing the possibility of component damage due to high static pressure.
Excited states from range-separated density-functional perturbation theory
Rebolini, Elisa; Teale, Andrew M; Helgaker, Trygve; Savin, Andreas
2014-01-01
We explore the possibility of calculating electronic excited states by using perturbation theory along a range-separated adiabatic connection. Starting from the energies of a partially interacting Hamiltonian, a first-order correction is defined with two variants of perturbation theory: a straight-forward perturbation theory, and an extension of the G{\\"o}rling--Levy one that has the advantage of keeping the ground-state density constant at each order in the perturbation. Only the first, simpler, variant is tested here on the helium and beryllium atoms and on the dihydrogene molecule. The first-order correction within this perturbation theory improves significantly the total ground-and excited-state energies of the different systems. However, the excitation energies are mostly deterio-rated with respect to the zeroth-order ones, which may be explained by the fact that the ionization energy is no longer correct for all interaction strengths. The second variant of the perturbation theory should improve these re...
Residue excitation functions from complete fusion of [sup 16]O with [sup 197]Au and [sup 208]Pb
Energy Technology Data Exchange (ETDEWEB)
Brinkmann, K.; Caraley, A.L.; Fineman, B.J.; Gan, N.; Velkovska, J.; McGrath, R.L. (Physics Department, State University of New York at Stony Brook, Stony Brook, New York 11794 (United States))
1994-07-01
Evaporation residue excitation functions and [alpha]-multiplicities from complete fusion of [sup 16]O with [sup 197]Au and [sup 208]Pb have been measured from the fusion threshold up to 140 MeV incident energy. The data allow the conclusion that strongly overdamped motion cannot be dominant at energies in the vicinity of the fusion barrier below [ital E][sup *][approx]50 MeV. At excitation energies above 50 MeV the residue cross section for [sup 16]O+[sup 208]Pb is much greater than predicted from the statistical model with conventional parametrizations. The enhancement is not explained by incorporating dynamical effects into the analysis. An alternative suggestion based on deexcitation-chain dependent fission barriers is discussed.
Institute of Scientific and Technical Information of China (English)
HAN Jian-Long; WU He-Yu; LI Zhi-Chang; LU Xiu-Qin; ZHAO Kui; ZHOU Ping; LIU Jian-Cheng; XU Guo-Ji; Sergey Yu Kun; WANG Qi; BAI Zhen; DONG Yu-Chuan; LI Song-Lin; DUAN Li-Min; XU Hu-Shan; XU Hua-Gen; CHEN Ruo-Fu
2008-01-01
@@ Excitation functions have been measured for different projectile-like fragments produced in 27 Al(19 F,x)y reactions at incident energies from 110.25 to 118. 75 Me V in 250 ke V steps. Strong cross section fluctuations of the excitation functions are observed. The cross-correlation coefficients of the excitation functions for different atomic number Z and for different scattering angle θcm have been deduced. These coefficients are much larger than the statistical theoretical calculated ones. This indicates that there are strong correlations between different exit channels in the dissipative heavy ion collision of 27 Al(19 F,x )y.
Alonzo, Carlo Amadeo; Karaliota, Sevasti; Pouli, Dimitra; Liu, Zhiyi; Karalis, Katia P.; Georgakoudi, Irene
2016-08-01
Current methods for evaluating adipose tissue function are destructive or have low spatial resolution. These limit our ability to assess dynamic changes and heterogeneous responses that occur in healthy or diseased subjects, or during treatment. Here, we demonstrate that intrinsic two-photon excited fluorescence enables functional imaging of adipocyte metabolism with subcellular resolution. Steady-state and time-resolved fluorescence from intracellular metabolic co-factors and lipid droplets can distinguish the functional states of excised white, brown, and cold-induced beige fat. Similar optical changes are identified when white and brown fat are assessed in vivo. Therefore, these studies establish the potential of non-invasive, high resolution, endogenous contrast, two-photon imaging to identify distinct adipose tissue types, monitor their functional state, and characterize heterogeneity of induced responses.
Wavelet-Based Frequency Response Function: Comparative Study of Input Excitation
Directory of Open Access Journals (Sweden)
K. Dziedziech
2014-01-01
Full Text Available Time-variant systems can be found in many areas of engineering. It is widely accepted that the classical Fourier-based methods are not suitable for the analysis and identification of such systems. The time-variant frequency response function—based on the continuous wavelet transform—is used in this paper for the analysis of time-variant systems. The focus is on the comparative study of various broadband input excitations. The performance of the method is tested using simulated data from a simple MDOF system and experimental data from a frame-like structure.
Energy Technology Data Exchange (ETDEWEB)
Manokhin, Vassily N. [Russian Nuclear Data Center, Institute of Physics and Power Engineering, Obninsk (Russian Federation); Odano, Naoteru; Hasegawa, Akira [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment
2001-03-01
An approach for consistent evaluation of (n,2n) and (n,np) reaction excitation functions for some even-even isotopes with the (n,np) reaction thresholds lower than (n,2n) reaction ones is described. For determination of cross sections in the maximum of the (n,2n) and (n,np) reaction excitation functions some empirical systematics developed by Manokhin were used together with trends in dependence of gaps between the (n,2n) and (n,np) thresholds on atomic mass number A. The shapes of the (n,2n) and (n,np) reaction excitation functions were calculated using the normalized functions from the Manokhin's systematics. Excitation functions of (n,2n) and (n,np) reactions were evaluated for several nuclei by using the systematics and it was found that the approach used for the present study gives reasonable results. (author)
Modeling Spin Fluctuations and Magnetic Excitations from Time-Dependent Density Functional Theory
Gorni, Tommaso; Timrov, Iurii; Dal Corso, Andrea; Baroni, Stefano
Harnessing spin fluctuations and magnetic excitations in materials is key in many fields of technology, spanning from memory devices to information transfer and processing, to name but a few. A proper understanding of the interplay between collective and single-particle spin excitations is still lacking, and it is expected that first-principle simulations based on TDDFT may shed light on this interplay, as well as on the role of important effects such as relativistic ones and related magnetic anisotropies. All the numerical approaches proposed so far to tackle this problem are based on the computationally demanding solution of the Sternheimer equations for the response orbitals or the even more demanding solution of coupled Dyson equations for the spin and charge susceptibilities. The Liouville-Lanczos approach to TDDFT has already proven to be a valuable alternative, the most striking of its features being the avoidance of sums over unoccupied single-particle states and the frequency-independence of the main numerical bottleneck. In this work we present an extension of this methodology to magnetic systems and its implementation in the Quantum ESPRESSO distribution, together with a few preliminary results on the magnon dispersions in bulk Fe.
Grofe, Adam; Qu, Zexing; Truhlar, Donald G; Li, Hui; Gao, Jiali
2017-03-14
We describe a diabatic-at-construction (DAC) strategy for defining diabatic states to determine the adiabatic ground and excited electronic states and their potential energy surfaces using the multistate density functional theory (MSDFT). The DAC approach differs in two fundamental ways from the adiabatic-to-diabatic (ATD) procedures that transform a set of preselected adiabatic electronic states to a new representation. (1) The DAC states are defined in the first computation step to form an active space, whose configuration interaction produces the adiabatic ground and excited states in the second step of MSDFT. Thus, they do not result from a similarity transformation of the adiabatic states as in the ATD procedure; they are the basis for producing the adiabatic states. The appropriateness and completeness of the DAC active space can be validated by comparison with experimental observables of the ground and excited states. (2) The DAC diabatic states are defined using the valence bond characters of the asymptotic dissociation limits of the adiabatic states of interest, and they are strictly maintained at all molecular geometries. Consequently, DAC diabatic states have specific and well-defined physical and chemical meanings that can be used for understanding the nature of the adiabatic states and their energetic components. Here we present results for the four lowest singlet states of LiH and compare them to a well-tested ATD diabatization method, namely the 3-fold way; the comparison reveals both similarities and differences between the ATD diabatic states and the orthogonalized DAC diabatic states. Furthermore, MSDFT can provide a quantitative description of the ground and excited states for LiH with multiple strongly and weakly avoided curve crossings spanning over 10 Å of interatomic separation.
Deur, Killian; Mazouin, Laurent; Fromager, Emmanuel
2017-01-01
Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple excitations, for example, can be easily taken into account in an ensemble), eDFT is not standard, which is essentially due to the lack of reliable approximate exchange-correlation (x c ) functionals for ensembles. Following Smith et al. [Phys. Rev. B 93, 245131 (2016), 10.1103/PhysRevB.93.245131], we propose in this work to construct an exact eDFT for the nontrivial asymmetric Hubbard dimer, thus providing more insight into the weight dependence of the ensemble x c energy in various correlation regimes. For that purpose, an exact analytical expression for the weight-dependent ensemble exchange energy has been derived. The complementary exact ensemble correlation energy has been computed by means of Legendre-Fenchel transforms. Interesting features like discontinuities in the ensemble x c potential in the strongly correlated limit have been rationalized by means of a generalized adiabatic connection formalism. Finally, functional-driven errors induced by ground-state density-functional approximations have been studied. In the strictly symmetric case or in the weakly correlated regime, combining ensemble exact exchange with ground-state correlation functionals gives better ensemble energies than when calculated with the ground-state exchange-correlation functional. However, when approaching the asymmetric equiensemble in the strongly correlated regime, the former approximation leads to highly curved ensemble energies with negative slope which is unphysical. Using both ground-state exchange and correlation functionals gives much better results in that case. In fact, exact ensemble energies are almost recovered in some density domains. The analysis of density-driven errors is left for future work.
Michaels, Chris Arthur
The relaxation of highly vibrationally excited donor molecules, C4H4N2 and C6F6, (E vib ~ 5 eV), by collisions with a bath of CO2 is investigated using high resolution, infrared transient absorption spectroscopy. The vibrationally hot donor molecules are formed by 248 nm excimer laser pumping, followed by rapid radiationless decay to the ground electronic state. This technique yields the nascent bath quantum state distributions following a single donor/bath collision. Absolute energy transfer rates are measured along with the partitioning of energy among the bath degrees of freedom. These measurements provide insight into the nature of the intermolecular forces mediating the energy transfer and allow the construction of energy transfer distribution functions, P(E,E') for these systems. Pyrazine/CO2 collisions which result in the excitation of bath vibrational modes, including the anti- symmetric stretch (0001), the Fermi-mixed symmetric stretch/bending overtone (1000 r1 and 1000 r2) and the unmixed bending overtone (0220), are studied. The vibrational energy transfer is accompanied by very little rotational and translational excitation and displays the characteristic strong, inverse temperature dependence (probability of transfer increases with decreasing temperature) expected of energy transfer mediated by a long range attractive interaction. Collisions between highly vibrationally excited C6F6 and CO2, which result in significant excitation of the bath rotational and translational degrees of freedom, are examined. This type of energy transfer is mediated by the short range repulsive region of the C6F6/CO2 intermolecular potential. A gap law model is used to fit the weak temperature dependence of these scattering processes in an effort to quantify the energy transfer magnitudes. A prescription for mapping bath quantum state resolved energy transfer rate constants onto an energy transfer probability distribution function, P(E,E') is described in detail. Analysis of
Directory of Open Access Journals (Sweden)
Mervan Pašić
2014-01-01
Full Text Available We study oscillatory behaviour of a large class of second-order functional differential equations with three freedom real nonnegative parameters. According to a new oscillation criterion, we show that if at least one of these three parameters is large enough, then the main equation must be oscillatory. As an application, we study a class of Duffing type quasilinear equations with nonlinear time delayed feedback and their oscillations excited by the control gain parameter or amplitude of forcing term. Finally, some open questions and comments are given for the purpose of further study on this topic.
Institute of Scientific and Technical Information of China (English)
Liu Gui-Bin; Liu Bang-Gui
2009-01-01
We study (Ga, Mn)As diluted magnetic semiconductors in terms of the Ruderman-Kittel-Kasuya-Yosida quantum spin model in Green's function approach. Random distributions of the magnetic atoms are treated by using an analytical average of magnetic configurations. Average magnetic moments and spin excitation spectra as functions of temperature can be obtained by solving self-consistent equations, and the Curie temperature T_C is given explicitly. T_C is proportional to magnetic atomic concentration, and there exists a maximum for T_C as a function of carrier concentration. Applied to (Ga, Mn)As, the theoretical results are consistent with experiment and the experimental T_C can be obtained with reasonable parameters. This modelling can also be applied to other diluted magnetic semiconductors.
Guan, Jingang; Wang, Fan; Ziegler, Tom; Cox, Hazel
2006-07-28
Orbital energies, ionization potentials, molecular constants, potential energy curves, and the excitation spectrum of O(2) are calculated using time-dependent density functional theory (TDDFT) with Tamm-Dancoff approximation (TDA). The calculated negative highest occupied molecular orbital energy (-epsilon(HOMO)) is compared with the energy difference ionization potential for five exchange correlation functionals consisting of the local density approximation (LDAxc), gradient corrected Becke exchange plus Perdew correlation (B(88X)+P(86C)), gradient regulated asymptotic correction (GRAC), statistical average of orbital potentials (SAOP), and van Leeuwen and Baerends asymptotically correct potential (LB94). The potential energy curves calculated using TDDFT with the TDA at internuclear distances from 1.0 to 1.8 A are divided into three groups according to the electron configurations. The 1pi(u) (4)1pi(g) (2) electron configuration gives rise to the X (3)Sigma(g) (-), a (1)Delta(g), and b (1)Sigma(g) (+) states; the 1pi(u) (3)1pi(g) (3) electron configuration gives rise to the c (1)Sigma(u) (-), C (3)Delta(u), and A (3)Sigma(u) (+) states; and the B (3)Sigma(u) (-), A (1)Delta(u), and f (1)Sigma(u) (+) states are determined by the mixing of two or more electron configurations. The excitation spectrum of the oxygen molecule, calculated with the aforementioned exchange correlation functionals, shows that the results are quite sensitive to the choice of functional. The LDAxc and the B(88X)+P(86C) functionals produce similar spectroscopic patterns with a single strongly absorbing band positioned at 19.82 and 19.72 eV, respectively, while the asymptotically corrected exchange correlation functionals of the SAOP and the LB94 varieties yield similar excitation spectra where the computed strongly absorbing band is located at 16.09 and 16.42 eV, respectively. However, all of the exchange correlation functionals yield only one strongly absorbing band (oscillator strength
Veis, Libor; Neese, Frank; Legeza, Örs; Pittner, Jiří
2016-01-01
We present an alternative method for accurate treatment of strongly correlated systems which combines the coupled cluster (CC) theory with the density matrix renormalization group method (DMRG). The connection is done in the spirit of the tailored CC method [T. Kinoshita, O. Hino, and R. J. Bartlett, \\textit{J. Chem. Phys.} {\\bf 123} (2005) 074106]. In the first step, the configuration interaction (CI) coefficients corresponding to single and double excitations within the DMRG active space are computed by contraction of the matrix product state (MPS) matrices. These coefficients are subsequently transformed into CC amplitudes. In the second step, the CC amplitudes are used to define a "tailored" single reference CCSD wavefunction. As a result, the DMRG method is responsible for the proper description of non-dynamic correlation, whereas the dynamic correlation is incorporated through the framework of the CC theory. We illustrate the potential of this method on prominent multireference model systems like N$_2$ ...
Heavy-ion fusion and scattering with Skyrme energy density functional
Institute of Scientific and Technical Information of China (English)
无
2009-01-01
In our recent studies,an empirical barrier distribution was proposed for a unified description of the fusion cross sections of light and medium-heavy fusion systems,the capture cross sections of the reactions leading to superheavy nuclei,and the large-angle quasi-elastic scattering cross sections based on the Skyrme energy-density functional approach.In this paper,we first give a brief review of these results.Then,by examining the barrier distributions in detail,we find that the fusion cross sections depend more strongly on the shape of the left side of the barrier distribution while the quasi-elastic scattering cross sections depend more strongly on the right side.Furthermore,by combining these studies and the HIVAP calculations for the survival probability,the formation probability of the compound nucleus is deduced from the measured evaporation residue cross sections for "cold" and "hot" fusion reactions.
Ii, Barry Moore; Autschbach, Jochen
2013-11-12
The lowest-energy/longest-wavelength electronic singlet excitation energies of linear cyanine dyes are examined, using time-dependent density functional theory (TDDFT) and selected wave function methods in comparison with literature data. Variations of the bond-length alternation obtained with different optimized structures produce small differences of the excitation energy in the limit of an infinite chain. Hybrid functionals with range-separated exchange are optimally 'tuned', which is shown to minimize the delocalization error (DE) in the cyanine π systems. Much unlike the case of charge-transfer excitations, small DEs are not strongly correlated with better performance. A representative cyanine is analyzed in detail. Compared with accurate benchmark data, TDDFT with 'pure' local functionals gives too high singlet excitation energies for all systems, but DFT-based ΔSCF calculations with a local functional severely underestimates the energies. TDDFT strongly overestimates the difference between singlet and triplet excitation energies. An analysis points to systematically much too small magnitudes of integrals from the DFT components of the exchange-correlation response kernel as the likely culprit. The findings support previous suggestions that the differential correlation energy between the ground and excited state is not correctly produced by TDDFT with most functionals.
Baumeier, Björn; Andrienko, Denis; Rohlfing, Michael
2012-08-14
Excited states of donor-acceptor dimers are studied using many-body Green's functions theory within the GW approximation and the Bethe-Salpeter equation. For a series of prototypical small-molecule based pairs, this method predicts energies of local Frenkel and intermolecular charge-transfer excitations with the accuracy of tens of meV. Application to larger systems is possible and allowed us to analyze energy levels and binding energies of excitons in representative dimers of dicyanovinyl-substituted quarterthiophene and fullerene, a donor-acceptor pair used in state of the art organic solar cells. In these dimers, the transition from Frenkel to charge transfer excitons is endothermic and the binding energy of charge transfer excitons is still of the order of 1.5-2 eV. Hence, even such an accurate dimer-based description does not yield internal energetics favorable for the generation of free charges either by thermal energy or an external electric field. These results confirm that, for qualitative predictions of solar cell functionality, accounting for the explicit molecular environment is as important as the accurate knowledge of internal dimer energies.
Deur, Killian; Fromager, Emmanuel
2016-01-01
Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple excitations, for example, can be easily taken into account in an ensemble), eDFT is not standard which is essentially due to the lack of reliable approximate exchange-correlation (xc) functionals for ensembles. Following Burke and coworkers [Phys. Rev. B 93, 245131 (2016)], we propose in this work to construct an exact eDFT for the nontrivial asymmetric Hubbard dimer, thus providing more insight into the weight dependence of the ensemble xc energy in various correlation regimes. For that purpose, an exact analytical expression for the weight-dependent ensemble exchange energy has been derived. The complementary exact ensemble correlation energy has been computed by means of Legendre-Fenchel transforms. Interesting features like discontinuities in the ensemble xc potential in the...
Gallasch, Eugen; Kozlovskaya, Inessa
2007-02-01
Long term space flights induce atrophy and contractile changes on postural muscles such effecting tonic motor control. Functional testing of tonic motor control structures is a challenge because of the difficulties to deliver appropriate test forces on crew members. In this paper we propose two approaches for functional testing by using limb attached loading devices. The first approach is based on a frequency and amplitude controllable moving magnet exciter to deliver sinusoidal test forces during limb postures. The responding limb deflection is recorded by an embedded accelerometer to obtain limb impedance. The second approach is based on elastic limb loading to evoke self-excited oscillations during arm extensions. Here the contraction force at the oscillation onset provides information about limb stiffness. The rationale for both testing approaches is based on Feldman's λ-model. An arm expander based on the second approach was probed in a 6-month MIR space flight. The results obtained from the load oscillations, confirmed that this device is well suited to capture space flight induced neuromuscular changes.
Garrido, E.; Duchemin, C.; Guertin, A.; Haddad, F.; Michel, N.; Métivier, V.
2016-09-01
New excitation functions for proton induced nuclear reactions on natural titanium, nickel and copper were measured, using the stacked-foil technique and gamma spectrometry, up to 70 MeV. The experimental cross sections were measured using the Ti-nat(p,x) V-48, Ni-nat(p,x) Ni-57 and Cu-nat(p,x) Zn-62,Co-56 monitor reactions recommended by the International Atomic Energy Agency (IAEA), depending on the investigated energy range. Data have been extracted for the Ti-nat(p,x) Sc-43,44m,46,47,48, V-48, K-42,43, Ni-nat(p,x) Ni-56,57, Co-55,56,57,58, Mn-52,54, Cu-nat(p,x) Cu-61,64, Ni-57, Co-56,57,58,60, Zn-62,65, Mn-54 reactions. Our results are discussed and compared to the existing ones as well as with the TALYS code version 1.6 calculations using default models. Our experimental data are in overall good agreement with the literature. TALYS is able to reproduce, in most cases, the experimental trend. Our new experimental results allow to expand our knowledge on these excitation functions, to confirm the existing trends and to give additional values on a large energy range. This work is in line with the new Coordinated Research Project (CRP) launched by the IAEA to expand the database of monitor reactions.
DEFF Research Database (Denmark)
Pedersen, Thomas Holm; Riisager, Anders; de Paoli, Frank Vincenzo
2016-01-01
temporal resolution in action potential firing muscle fibers. These and other techniques have revealed that ClC-1 function is controlled by multiple cellular signals during muscle activity. Thus, onset of muscle activity triggers ClC-1 inhibition via protein kinase C, intracellular acidosis, and lactate...... permeability for Cl- ions. Thus, in resting human muscle, ClC-1 Cl- ion channels account for ∼80% of the membrane conductance, and because active Cl- transport is limited in muscle fibers, the equilibrium potential for Cl- lies close to the resting membrane potential. These conditions—high membrane conductance...... muscle excitability. Data from ClC-1 expression systems suggest that this ClC-1 activation may arise from loss of regulation by adenosine nucleotides and/or oxidation. The present review summarizes the current knowledge of the physiological factors that control ClC-1 function in active muscle....
Energy Technology Data Exchange (ETDEWEB)
Gudino, N., E-mail: natalia.gudino@nih.gov [Department of Biomedical Engineering, Case Western Reserve University, Cleveland, Ohio 44106 and National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892 (United States); Sonmez, M.; Nielles-Vallespin, S.; Faranesh, A. Z.; Lederman, R. J.; Balaban, R. S.; Hansen, M. S. [National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892 (United States); Yao, Z.; Baig, T.; Martens, M. [Department of Physics, Case Western Reserve University, Cleveland, Ohio 44106 (United States); Griswold, M. A. [Department of Biomedical Engineering, Case Western Reserve University, Cleveland, Ohio 44106 and Department of Radiology, University Hospitals of Cleveland, Cleveland, Ohio 44106 (United States)
2015-01-15
Purpose: To provide a rapid method to reduce the radiofrequency (RF) E-field coupling and consequent heating in long conductors in an interventional MRI (iMRI) setup. Methods: A driving function for device heating (W) was defined as the integration of the E-field along the direction of the wire and calculated through a quasistatic approximation. Based on this function, the phases of four independently controlled transmit channels were dynamically changed in a 1.5 T MRI scanner. During the different excitation configurations, the RF induced heating in a nitinol wire immersed in a saline phantom was measured by fiber-optic temperature sensing. Additionally, a minimization of W as a function of phase and amplitude values of the different channels and constrained by the homogeneity of the RF excitation field (B{sub 1}) over a region of interest was proposed and its results tested on the benchtop. To analyze the validity of the proposed method, using a model of the array and phantom setup tested in the scanner, RF fields and SAR maps were calculated through finite-difference time-domain (FDTD) simulations. In addition to phantom experiments, RF induced heating of an active guidewire inserted in a swine was also evaluated. Results: In the phantom experiment, heating at the tip of the device was reduced by 92% when replacing the body coil by an optimized parallel transmit excitation with same nominal flip angle. In the benchtop, up to 90% heating reduction was measured when implementing the constrained minimization algorithm with the additional degree of freedom given by independent amplitude control. The computation of the optimum phase and amplitude values was executed in just 12 s using a standard CPU. The results of the FDTD simulations showed similar trend of the local SAR at the tip of the wire and measured temperature as well as to a quadratic function of W, confirming the validity of the quasistatic approach for the presented problem at 64 MHz. Imaging and heating
Kohn, Alexander W.; Lin, Zhou; Shepherd, James J.; Van Voorhis, Troy
2016-06-01
For a fluorescent dye, the quantum yield characterizes the efficiency of energy transfer from the absorbed light to the emitted fluorescence. In the screening among potential families of dyes, those with higher quantum yields are expected to have more advantages. From the perspective of theoreticians, an efficient prediction of the quantum yield using a universal excited state electronic structure theory is in demand but still challenging. The most representative examples for such excited state theory include time-dependent density functional theory (TDDFT) and restricted open-shell Kohn-Sham (ROKS). In the present study, we explore the possibility of predicting the quantum yields for conventional and new families of organic dyes using a combination of TDDFT and ROKS. We focus on radiative (kr) and nonradiative (knr) rates for the decay of the first singlet excited state (S_1) into the ground state (S_0) in accordance with Kasha's rule. M. Kasha, Discuss. Faraday Soc., 9, 14 (1950). For each dye compound, kr is calculated with the S_1-S_0 energy gap and transition dipole moment obtained using ROKS and TDDFT respectively at the relaxed S_1 geometry. Our predicted kr agrees well with the experimental value, so long as the order of energy levels is correctly predicted. Evaluation of knr is less straightforward as multiple processes are involved. Our study focuses on the S_1-T_1 intersystem crossing (ISC) and the S_1-S_0 internal conversion (IC): we investigate the properties that allow us to model the knr value using a Marcus-like expression, such as the Stokes shift, the reorganization energy, and the S_1-T_1 and S_1-S_0 energy gaps. Taking these factors into consideration, we compare our results with those obtained using the actual Marcus theory and provide explanation for discrepancy. T. Kowalczyk, T. Tsuchimochi, L. Top, P.-T. Chen, and T. Van Voorhis, J. Chem. Phys., 138, 164101 (2013). M. Kasha, Discuss. Faraday Soc., 9, 14 (1950).
On the excited state wave functions of Dirac fermions in the random gauge potential
Indian Academy of Sciences (India)
H Milani Moghaddam
2010-04-01
In the last decade, it was shown that the Liouville field theory is an effective theory of Dirac fermions in the random gauge potential (FRGP). We show that the Dirac wave functions in FRGP can be written in terms of descendents of the Liouville vertex operator. In the quasiclassical approximation of the Liouville theory, our model predicts 22.2 that the localization length scales with the energy as $ ∼ E^{−b^{2}(1+b^{2})^{2}}$, where is the strength of the disorder. The self-duality of the theory under the transformation → 1/ is discussed. We also calculate the distribution functions of 0 = |0 ()|2, (i.e. (0); 0 () is the ground state wave function), which behaves as the log-normal distribution function. It is also shown that in small 0, (0) behaves as a chi-square distribution.
Skinner, Thomas E.; Reiss, Timo O.; Luy, Burkhard; Khaneja, Navin; Glaser, Steffen J.
2005-01-01
The de facto standard cost function has been used heretofore to characterize the performance of pulses designed using optimal control theory. The freedom to choose new, creative quality factors designed for specific purposes is demonstrated. While the methodology has more general applicability, its utility is illustrated by comparison to a consistently chosen example—broadband excitation. The resulting pulses are limited to the same maximum RF amplitude used previously and tolerate the same variation in RF homogeneity deemed relevant for standard high-resolution NMR probes. Design criteria are unchanged: transformation of Iz → Ix over resonance offsets of ±20 kHz and RF variability of ±5%, with a peak RF amplitude equal to 17.5 kHz. However, the new cost effectively trades a small increase in residual z magnetization for improved phase in the transverse plane. Compared to previous broadband excitation by optimized pulses (BEBOP), significantly shorter pulses are achievable, with only marginally reduced performance. Simulations transform Iz to greater than 0.98 Ix, with phase deviations of the final magnetization less than 2°, over the targeted ranges of resonance offset and RF variability. Experimental performance is in excellent agreement with the simulations.
Ronca, Enrico; Angeli, Celestino; Belpassi, Leonardo; De Angelis, Filippo; Tarantelli, Francesco; Pastore, Mariachiara
2014-09-09
Making use of the recently developed excited state charge displacement analysis [E. Ronca et al., J. Chem. Phys. 140, 054110 (2014)], suited to quantitatively characterize the charge fluxes coming along an electronic excitation, we investigate the role of the density relaxation effects in the overall description of electronically excited states of different nature, namely, valence, ionic, and charge transfer (CT), considering a large set of prototypical small and medium-sized molecular systems. By comparing the response densities provided by time-dependent density functional theory (TDDFT) and the corresponding relaxed densities obtained by applying the Z-vector postlinear-response approach [N. C. Handy and H. F. Schaefer, J. Chem. Phys. 81, 5031 (1984)] with those obtained by highly correlated state-of-the-art wave function calculations, we show that the inclusion of the relaxation effects is imperative to get an accurate description of the considered excited states. We also examine what happens at the quality of the response function when an increasing amount of Hartree-Fock (HF) exchange is included in the functional, showing that the usually improved excitation energies in the case of CT states are not always the consequence of an improved description of their overall properties. Remarkably, we find that the relaxation of the response densities is always able to reproduce, independently of the extent of HF exchange in the functional, the benchmark wave function densities. Finally, we propose a novel and computationally convenient strategy, based on the use of the natural orbitals derived from the relaxed TDDFT density to build zero-order wave function for multireference perturbation theory calculations. For a significant set of different excited states, the proposed approach provided accurate excitation energies, comparable to those obtained by computationally demanding ab initio calculations.
Gritsenko, O. V.
2017-09-01
We demonstrate a crucial role of fractional occupation numbers (FONs) of natural orbitals (NOs) in the description of double excitations in time-dependent NO functional theory (TDNOFT). An analytical dependence of the double excitation energy ωα on the ratio of the FONs is derived in a model from the matrix diagonalization problem. In the large ratio Heitler-London limit the derived formula reproduces the correct asymptotics of ωα of the ionic state of double excitation character. In the small ratio Møller-Plesset, MP limit the reverse relation of static MP perturbation theory emerges in the dynamical response theory to provide ωα .
Energy Technology Data Exchange (ETDEWEB)
Nakata, Hiroya, E-mail: nakata.h.ab@m.titech.ac.jp [Center for Biological Resources and Informatics, Tokyo Institute of Technology, B-62 4259 Nagatsuta-cho, Midori-ku, Yokohama 226-8501 (Japan); RIKEN, Research Cluster for Innovation, Nakamura Lab, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Fedorov, Dmitri G. [NRI, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan); Yokojima, Satoshi [RIKEN, Research Cluster for Innovation, Nakamura Lab, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Tokyo University of Pharmacy and Life Sciences, 1423-1 Horinouchi, Hachioji-shi, Tokyo 192-0392 (Japan); Kitaura, Kazuo [Graduate School of System Informatics, Kobe University, 1-1 Rokkodai-cho, Nada-ku, Kobe 657-8501 (Japan); Sakurai, Minoru [Center for Biological Resources and Informatics, Tokyo Institute of Technology, B-62 4259 Nagatsuta-cho, Midori-ku, Yokohama 226-8501 (Japan); Nakamura, Shinichiro [RIKEN, Research Cluster for Innovation, Nakamura Lab, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan)
2014-04-14
We extended the fragment molecular orbital (FMO) method interfaced with density functional theory (DFT) into spin unrestricted formalism (UDFT) and developed energy gradients for the ground state and single point excited state energies based on time-dependent DFT. The accuracy of FMO is evaluated in comparison to the full calculations without fragmentation. Electronic excitations in solvated organic radicals and in the blue copper protein, plastocyanin (PDB code: 1BXV), are reported. The contributions of solvent molecules to the electronic excitations are analyzed in terms of the fragment polarization and quantum effects such as interfragment charge transfer.
[Study of the "stimulus--excitation" function in the peripheral portion of the frog taste analyzer].
Shmarov, D A; Samoĭlov, V O
1979-04-01
The intensity of glossopharyngeal nerve afferent discharges in the frog was studied during stimulation of gustatory receptors by caffeine, acetic acid, saccharose and sodium chloride ranging widely in the concentration changes. It was shown, that the function "stimulus-exitation" for the summary discharges in response on the coffeine and acetic acid was being logaryphmic. The character of off-effects dependence on the concentration of bitter and sour stimuli. Was proved to be the same. The curve "stimulus-exitation" for the saccharose was "S" shaped, but for the sodium chloride it might be described by the power function with the exponent equal 0,8.
Nonequilibrium Green function theory for excitation and transport in atoms and molecules
Dahlen, Nils Erik; Stan, Adrian
2006-01-01
In this work we discuss the application of nonequilibrium Green functions theory to atomic and molecular systems with the aim to study charge and energy transport in these systems. We apply the Kadanoff-Baym equations to atoms and diatomic molecules initially in the ground state. The results obtaine
Cabezas-Fernández, C.; Martín-Montiel, E. D.; Buño, W
2003-01-01
Introduction and method. The cellular mechanisms that regulate neuronal excitability and the propagation of electrical signals in the dendrites of pyramidal neurons are incompletely understood and of key functional and pathological importance. The capacity of dendrites to actively propagate action potentials is vital in processes related to memory and learning. The deregulation of dendritic excitability may also contribute to epilepsy. The contributions of ionic conductances that regulate neu...
Energy Technology Data Exchange (ETDEWEB)
Lopata, Kenneth A.; Govind, Niranjan
2013-11-12
We present a real-time time-dependent density functional theory (RT-TDDFT) prescription for capturing near and post-ionization excitations based on non-Hermitian von Neumann density matrix propagation with atom-centered basis sets, tuned range-separated DFT, and a phenomenological imaginary molecular orbital-based absorbing potential to mimic coupling to the continuum. The computed extreme ultraviolet absorption spectra for acetylene (C2H2), water (H2O), and Freon 12 (CF2Cl2) agree well with electron energy loss spectroscopy (EELS) data over the range 0 to 50 eV. The absorbing potential removes spurious high energy finite basis artifacts, yielding correct bound to bound transitions, metastable (autoionizing) resonance states, and consistent overall absorption shapes.
Lopata, Kenneth; Govind, Niranjan
2013-11-12
We present a real-time time-dependent density functional theory (RT-TDDFT) prescription for capturing near and post-ionization excitations based on non-Hermitian von Neumann density matrix propagation with atom-centered basis sets, tuned range-separated DFT, and a phenomenological imaginary molecular orbital-based absorbing potential to mimic coupling to the continuum. The computed extreme ultraviolet absorption spectra for acetylene (C2H2), water (H2O), and Freon 12 (CF2Cl2) agree well with electron energy loss spectroscopy (EELS) data over the range of 0-50 eV. The absorbing potential removes spurious high-energy finite basis artifacts, yielding correct bound-to-bound transitions, metastable (autoionizing) resonance states, and consistent overall absorption shapes.
Heck, Angela; Fastenrath, Matthias; Ackermann, Sandra; Auschra, Bianca; Bickel, Horst; Coynel, David; Gschwind, Leo; Jessen, Frank; Kaduszkiewicz, Hanna; Maier, Wolfgang; Milnik, Annette; Pentzek, Michael; Riedel-Heller, Steffi G; Ripke, Stephan; Spalek, Klara; Sullivan, Patrick; Vogler, Christian; Wagner, Michael; Weyerer, Siegfried; Wolfsgruber, Steffen; de Quervain, Dominique J-F; Papassotiropoulos, Andreas
2014-03-05
Working memory, the capacity of actively maintaining task-relevant information during a cognitive task, is a heritable trait. Working memory deficits are characteristic for many psychiatric disorders. We performed genome-wide gene set enrichment analyses in multiple independent data sets of young and aged cognitively healthy subjects (n = 2,824) and in a large schizophrenia case-control sample (n = 32,143). The voltage-gated cation channel activity gene set, consisting of genes related to neuronal excitability, was robustly linked to performance in working memory-related tasks across ages and to schizophrenia. Functional brain imaging in 707 healthy participants linked this gene set also to working memory-related activity in the parietal cortex and the cerebellum. Gene set analyses may help to dissect the molecular underpinnings of cognitive dimensions, brain activity, and psychopathology.
Energy Technology Data Exchange (ETDEWEB)
Hirata, So; Head-Gordon, Martin P; Szczepanski, Jan; Vala, Martin
2003-06-19
A uniform, comprehensive theoretical interpretation of spectroscopic data is presented for 53 radical ion species of polycyclic aromatic hydrocarbons (PAHs) with the aid of (Tamm–Dancoff) time-dependent density functional theory (TDDFT). TDDFT is capable of predicting the transition energies to the low-lying excited states of PAH ions with quantitative accuracy (the standard deviation from experimental results being less than 0.3 eV) and their intensity patterns qualitatively correctly. The accuracy is hardly affected by the sizes of PAH ions (azulene through dinaphthocoronene), the types of transitions (Koopmans or satellite transitions), the types of orbi-tals involved (π* ← π, π* ← σ, or σ* ← π transitions), the types of ions (cations or anions), or other geometrical or electronic perturbations (non-planarity, sp^{3} carbons, or heterocyclic or non-benzenoid rings).
Calculation of excitation functions of the 54,56,57,58Fe(, ) reaction from threshold to 30 MeV
Indian Academy of Sciences (India)
Damewan Suchiang; J Joseph Jeremiah; B M Jyrwa
2014-10-01
The cross-sections for the formation of 54,56,57,58Co in the 54,56,57,58Fe(, ) reaction from threshold to 30 MeV protons have been theoretically calculated using the TALYS-1.4 nuclear model code, whereby we have studied major nuclear reaction mechanisms, including direct, preequilibrium and compound nuclear reaction. Subsequently, the level density and shell damping parameters have been adjusted and at the same time, the odd–even effects are well comprehended. The excitation functions have been compared with experimental nuclear data. It is observed that the theoretical cross-sections match fairly well. Proton-induced reaction cross-sections provide clues to understand the nuclear structure and offers a good testing ground for ideas about nuclear forces. In addition, complete information in this field is very much required for application in accelerator-driven subcritical system.
Excitation functions of alpha particle induced reactions on {sup nat}Ti up to 40 MeV
Energy Technology Data Exchange (ETDEWEB)
Uddin, M.S., E-mail: md.shuzauddin@yahoo.com [Tandem Accelerator Facilities, Institute of Nuclear Science and Technology, Atomic Energy Research Establishment, Savar, Dhaka (Bangladesh); Scholten, B. [Institut für Neurowissenschaften und Medizin, INM-5:Nuklearchemie, Forschungszentrum Jülich, D-52425 Jülich (Germany)
2016-08-01
Excitation functions of the reactions {sup nat}Ti(α,x){sup 48}Cr, {sup nat}Ti(α,x){sup 48}V and {sup nat}Ti(α,x){sup 46,48}Sc were determined by the stacked-foil activation technique up to 40 MeV. The radioactivities produced in the {sup nat}Ti target were measured by γ-ray spectrometry using HPGe detector. The reaction {sup nat}Ti(α,x){sup 51}Cr was used to determine the beam parameters. New experimental values for the above reactions have been obtained. An intercomparison of our data with the available literature values has been done. The cross section results obtained in this work could be useful in defining new monitor reactions, radiation safety and isotope production.
Excitation function of alpha-particle-induced reactions on {sup nat}Ni from threshold to 44 MeV
Energy Technology Data Exchange (ETDEWEB)
Uddin, M.S. [Atomic Energy Research Establishment, Tandem Accelerator Facilities, Institute of Nuclear Science and Technology, Savar, Dhaka (Bangladesh); Kim, K.S.; Nadeem, M.; Kim, G.N. [Kyungpook National University, Department of Physics, Buk-gu, Daegu (Korea, Republic of); Sudar, S. [Debrecen University, Institute of Experimental Physics, Debrecen (Hungary)
2017-05-15
Excitation functions of the {sup nat}Ni(α,x){sup 62,63,65}Zn, {sup nat}Ni(α,x){sup 56,57}Ni and {sup nat}Ni(α,x){sup 56,57,58m+g}Co reactions were measured from the respective thresholds to 44MeV using the stacked-foil activation technique. The tests for the beam characterization are described. The radioactivity was measured using HPGe γ-ray detectors. Theoretical calculations on α-particles-induced reactions on {sup nat}Ni were performed using the nuclear model code TALYS-1.8. A few results are new, the others strengthen the database. Our experimental data were compared with results of nuclear model calculations and described the reaction mechanism. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Buecking, N. [Technische Universitaet Berlin, Institut fuer Theoretische Physik, Nichtlineare Optik und Quantenelektronik, Berlin (Germany); Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany); Scheffler, M. [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany); Kratzer, P. [Universitaet Duisburg-Essen, Fachbereich Physik - Theoretische Physik, Duisburg (Germany); Knorr, A. [Technische Universitaet Berlin, Institut fuer Theoretische Physik, Nichtlineare Optik und Quantenelektronik, Berlin (Germany)
2007-08-15
A theory for the description of optical excitation and the subsequent phonon-induced relaxation dynamics of nonequilibrium electrons at semiconductor surfaces is presented. In the first part, the fundamental dynamical equations for electronic occupations and polarisations are derived using density matrix formalism (DMT) for a surface-bulk system including the interaction of electrons with the optical field and electron-phonon interactions. The matrix elements entering these equations are either determined empirically or by density functional theory (DFT) calculations. In the subsequent parts of the paper, the dynamics at two specific semiconductor surfaces are discussed in detail. The electron relaxation dynamics underlying a time-resolved two photon photoemission experiment at an InP surface is investigated in the limit of a parabolic four band model. Moreover, the electron relaxation dynamics at a Si(100) surface is analysed. Here, the coupling parameters and the band structure are obtained from an DFT calculations. (orig.)
Excitation functions of alpha particle induced reactions on natTi up to 40 MeV
Uddin, M. S.; Scholten, B.
2016-08-01
Excitation functions of the reactions natTi(α,x)48Cr, natTi(α,x)48V and natTi(α,x)46,48Sc were determined by the stacked-foil activation technique up to 40 MeV. The radioactivities produced in the natTi target were measured by γ-ray spectrometry using HPGe detector. The reaction natTi(α,x)51Cr was used to determine the beam parameters. New experimental values for the above reactions have been obtained. An intercomparison of our data with the available literature values has been done. The cross section results obtained in this work could be useful in defining new monitor reactions, radiation safety and isotope production.
Fission excitation function for 19F + 194,196,198Pt at near and above barrier energies
Directory of Open Access Journals (Sweden)
Singh Varinderjit
2015-01-01
Full Text Available Fission excitation functions for 19F + 194,196,198Pt reactions populating 213,215,217Fr compound nuclei are reported. Out of these three compound nuclei, 213Fr is a shell closed (N=126 compound nucleus and the other two are away from the shell closure. From a comparison of the experimental fission cross-sections with the statistical model predictions, it is observed that the fission cross-sections are underestimated by the statistical model predictions using shell corrected finite range rotating liquid drop model (FRLDM fission barriers. Further the FRLDM fission barriers are reduced to fit the fission cross-sections over the entire measured energy range.
Mohammadpour, Mozhdeh; Jamshidi, Zahra
2016-05-01
The prospect of challenges in reproducing and interpretation of resonance Raman properties of molecules interacting with metal clusters has prompted the present research initiative. Resonance Raman spectra based on the time-dependent gradient approximation are examined in the framework of density functional theory using different methods for representing the exchange-correlation functional. In this work the performance of different XC functionals in the prediction of ground state properties, excitation state energies, and gradients are compared and discussed. Resonance Raman properties based on time-dependent gradient approximation for the strongly low-lying charge transfer states are calculated and compared for different methods. We draw the following conclusions: (1) for calculating the binding energy and ground state geometry, dispersion-corrected functionals give the best performance in comparison to ab initio calculations, (2) GGA and meta GGA functionals give good accuracy in calculating vibrational frequencies, (3) excited state energies determined by hybrid and range-separated hybrid functionals are in good agreement with EOM-CCSD calculations, and (4) in calculating resonance Raman properties GGA functionals give good and reasonable performance in comparison to the experiment; however, calculating the excited state gradient by using the hybrid functional on the hessian of GGA improves the results of the hybrid functional significantly. Finally, we conclude that the agreement of charge-transfer surface enhanced resonance Raman spectra with experiment is improved significantly by using the excited state gradient approximation.
Directory of Open Access Journals (Sweden)
Fangxu Li
Full Text Available The levels of malondialdehyde (MDA are high in the brain during carbonyl stress, such as following daily activities and sleep deprivation. To examine our hypothesis that MDA is one of the major substances in the brain leading to fatigue, the influences of MDA on brain functions and neuronal encodings in red-eared turtle (Trachemys scripta were studied. The intrathecal injections of MDA brought about sleep-like EEG and fatigue-like behaviors in a dose-dependent manner. These changes were found associated with the deterioration of encoding action potentials in cortical neurons. In addition, MDA increased the ratio of γ-aminobutyric acid to glutamate in turtle's brain, as well as the sensitivity of GABAergic neurons to inputs compared to excitatory neurons. Therefore, MDA, as a metabolic product in the brain, may weaken cerebral function during carbonyl stress through breaking the homeostasis between excitatory and inhibitory neurons.
Energy Technology Data Exchange (ETDEWEB)
Goble, J.H. Jr.
1982-05-01
Three variations on the Dunham series expansion function of the potential of a diatomic molecule are compared. The differences among these expansions lie in the choice of the expansion variable, lambda. The functional form of these variables are lambda/sub s/ = l-r/sub e//r for the Simon-Parr-Finlan version, lambda/sub T/ - 1-(r/sub e//r)/sup p/ for that of Thakkar, and lambda/sub H/ = 1-exp(-rho(r/r/sub e/-1) for that of Huffaker. A wide selection of molecular systems are examined. It is found that, for potentials in excess of thirty kcal/mole, the Huffaker expansion provides the best description of the three, extrapolating at large internuclear separation to a value within 10% of the true dissociation energy. For potentials that result from the interaction of excited states, all series expansions show poor behavior away from the equilibrium internuclear separation of the molecule. The series representation of the potentials of weakly bound molecules are examined in more detail. The ground states of BeAr/sup +/, HeNe/sup +/, NaAr, and Ar/sub 2/ and the excited states of HeNe+, NaNe, and NaAr are best described by the Thakkar expansion. Finally, the observation of laser-assisted excitive Penning ionization in a flowing afterglow is reported. The reaction Ar(/sup 3/P/sub 2/) + Ca + h nu ..-->.. Ar + Ca/sup +/(5p /sup 2/P/sub J/) + e/sup -/ occurs when the photon energy, h nu, is approximately equal to the energy difference between the metastable argon and one of the fine structure levels of the ion's doublet. By monitoring the cascade fluorescence of the above reaction and comparing it to the flourescence from the field-free process Ar(/sup 3/P/sub 2/) + Ca ..-->.. Ar + Ca/sup +/(4p /sup 2/P/sub J/) + e/sup -/ a surprisingly large cross section of 6.7 x 10/sup 3/ A/sup 2/ is estimated.
Energy displacement function as a signature for octupole deformation in excited states
Raduta, A A; Ursu, I I
2003-01-01
Energies for three positive and three negative parity bands predicted by the extended coherent states model (ECSM) in sup 2 sup 2 sup 6 Ra are calculated and used to point out new signatures for octupole deformation in ground as well as in beta and gamma bands. A beat pattern is found by using a new displacement energy function which is more appropriate for a spectrum which exhibits large deviation from a linear J(J+1) dependence. The stability against octupole deformation is revisited from a new point of view. (authors)
Dual effect of local anesthetics on the function of excitable rod outer segment disk membrane
Energy Technology Data Exchange (ETDEWEB)
Mashimo, T.; Abe, K.; Yoshiya, I.
1986-04-01
The effects of local anesthetics and a divalent cation, Ca2+, on the function of rhodopsin were estimated from the measurements of light-induced proton uptake. The light-induced proton uptake by rhodopsin in the rod outer segment disk membrane was enhanced at lower pH (4) but depressed at higher pHs (6 to 8) by the tertiary amine local anesthetics lidocaine, bupivacaine, tetracaine, and dibucaine. The order of local anesthetic-induced depression of the proton uptake followed that of their clinical anesthetic potencies. The depression of the proton uptake versus the concentration of the uncharged form of local anesthetic nearly describes the same curve for small and large dose of added anesthetic. Furthermore, a neutral local anesthetic, benzocaine, depressed the proton uptake at all pHs between 4 and 7. These results indicate that the depression of the proton uptake is due to the effect of only the uncharged form. It is hypothesized that the uncharged form of local anesthetics interacts hydrophobically with the rhodopsin in the disk membrane. The dual effect of local anesthetics on the proton uptake, on the other hand, suggests that the activation of the function of rhodopsin may be caused by the charged form. There was no significant change in the light-induced proton uptake by rhodopsin when 1 mM of Ca2+ was introduced into the disk membrane at varying pHs in the absence or presence of local anesthetics. This fact indicates that Ca2+ ion does not influence the diprotonating process of metarhodopsin; neither does it interfere with the local anesthetic-induced changes in the rhodopsin molecule.
Directory of Open Access Journals (Sweden)
Wińska Małgorzata
2016-02-01
Full Text Available The impact of continental hydrological loading from land water, snow and ice on polar motion excitation, calculated as hydrological angular momentum (HAM, is difficult to estimate, and not as much is known about it as about atmospheric angular momentum (AAM and oceanic angular momentum (OAM. In this paper, regional hydrological excitations to polar motion are investigated using monthly terrestrial water storage data derived from the Gravity Recovery and Climate Experiment (GRACE mission and from the five models of land hydrology. The results show that the areas where the variance shows large variability are similar for the different models of land hydrology and for the GRACE data. Areas which have a small amplitude on the maps make an important contribution to the global hydrological excitation function of polar motion. The comparison of geodetic residuals and global hydrological excitation functions of polar motion shows that none of the hydrological excitation has enough energy to significantly improve the agreement between the observed geodetic excitation and geophysical ones.
Hsieh, Jui-Yi; Ulrich, Brittany; Issa, Fadi A; Wan, Jijun; Papazian, Diane M
2014-01-01
The zebrafish has significant advantages for studying the morphological development of the brain. However, little is known about the functional development of the zebrafish brain. We used patch clamp electrophysiology in live animals to investigate the emergence of excitability in cerebellar Purkinje cells, functional maturation of the cerebellar circuit, and establishment of sensory input to the cerebellum. Purkinje cells are born at 3 days post-fertilization (dpf). By 4 dpf, Purkinje cells spontaneously fired action potentials in an irregular pattern. By 5 dpf, the frequency and regularity of tonic firing had increased significantly and most cells fired complex spikes in response to climbing fiber activation. Our data suggest that, as in mammals, Purkinje cells are initially innervated by multiple climbing fibers that are winnowed to a single input. To probe the development of functional sensory input to the cerebellum, we investigated the response of Purkinje cells to a visual stimulus consisting of a rapid change in light intensity. At 4 dpf, sudden darkness increased the rate of tonic firing, suggesting that afferent pathways carrying visual information are already active by this stage. By 5 dpf, visual stimuli also activated climbing fibers, increasing the frequency of complex spiking. Our results indicate that the electrical properties of zebrafish and mammalian Purkinje cells are highly conserved and suggest that the same ion channels, Nav1.6 and Kv3.3, underlie spontaneous pacemaking activity. Interestingly, functional development of the cerebellum is temporally correlated with the emergence of complex, visually-guided behaviors such as prey capture. Because of the rapid formation of an electrically-active cerebellum, optical transparency, and ease of genetic manipulation, the zebrafish has great potential for functionally mapping cerebellar afferent and efferent pathways and for investigating cerebellar control of motor behavior.
Energy Technology Data Exchange (ETDEWEB)
Kumar Sharma, Manoj [Department of Physics, Aligarh Muslim University, Aligarh 202002 (India)]. E-mail: mks_amu@rediffmail.com; Unnati [Department of Physics, Aligarh Muslim University, Aligarh 202002 (India); Singh, B.P. [Department of Physics, Aligarh Muslim University, Aligarh 202002 (India); Kumar, Rakesh [Nuclear Science Centre, New Delhi (India); Golda, K.S. [Nuclear Science Centre, New Delhi (India); Bhardwaj, H.D. [Department of Physics, DSN College, Unnao (India); Prasad, R. [Department of Physics, Aligarh Muslim University, Aligarh 202002 (India)
2006-10-02
In order to study complete and incomplete fusion in heavy ion reactions, the excitation functions for several residues produced in the system {sup 16}O+{sup 159}Tb have been measured in the energy range {approx}70-95 MeV, employing activation technique. The measured excitation functions have been compared with those calculated using computer codes CASCADE, PACE2 and ALICE-91. Comparison of measured and theoretically calculated excitation functions has indicated significant contributions from incomplete fusion in some {alpha}-emission channels. In the present experiment, the recoil range distributions of several residues at {approx}90 MeV incident beam energy have also been measured using recoil catcher technique and off-line gamma ray spectrometry. Analysis of the recoil range distributions has further confirmed the presence of contributions from incomplete fusion reactions. An attempt has been made to separate out the relative contributions of complete and incomplete fusion channels.
New Approaches to Exciting Exergame-Experiences for People with Motor Function Impairments
Eckert, Martina; Gómez-Martinho, Ignacio; Meneses, Juan; Martínez, José-Fernán
2017-01-01
The work presented here suggests new ways to tackle exergames for physical rehabilitation and to improve the players’ immersion and involvement. The primary (but not exclusive) purpose is to increase the motivation of children and adolescents with severe physical impairments, for doing their required exercises while playing. The proposed gaming environment is based on the Kinect sensor and the Blender Game Engine. A middleware has been implemented that efficiently transmits the data from the sensor to the game. Inside the game, different newly proposed mechanisms have been developed to distinguish pure exercise-gestures from other movements used to control the game (e.g., opening a menu). The main contribution is the amplification of weak movements, which allows the physically impaired to have similar gaming experiences as the average population. To test the feasibility of the proposed methods, four mini-games were implemented and tested by a group of 11 volunteers with different disabilities, most of them bound to a wheelchair. Their performance has also been compared to that of a healthy control group. Results are generally positive and motivating, although there is much to do to improve the functionalities. There is a major demand for applications that help to include disabled people in society and to improve their life conditions. This work will contribute towards providing them with more fun during exercise. PMID:28208682
New Approaches to Exciting Exergame-Experiences for People with Motor Function Impairments
Directory of Open Access Journals (Sweden)
Martina Eckert
2017-02-01
Full Text Available The work presented here suggests new ways to tackle exergames for physical rehabilitation and to improve the players’ immersion and involvement. The primary (but not exclusive purpose is to increase the motivation of children and adolescents with severe physical impairments, for doing their required exercises while playing. The proposed gaming environment is based on the Kinect sensor and the Blender Game Engine. A middleware has been implemented that efficiently transmits the data from the sensor to the game. Inside the game, different newly proposed mechanisms have been developed to distinguish pure exercise-gestures from other movements used to control the game (e.g., opening a menu. The main contribution is the amplification of weak movements, which allows the physically impaired to have similar gaming experiences as the average population. To test the feasibility of the proposed methods, four mini-games were implemented and tested by a group of 11 volunteers with different disabilities, most of them bound to a wheelchair. Their performance has also been compared to that of a healthy control group. Results are generally positive and motivating, although there is much to do to improve the functionalities. There is a major demand for applications that help to include disabled people in society and to improve their life conditions. This work will contribute towards providing them with more fun during exercise.
Bray, James William [Niskayuna, NY; Garces, Luis Jose [Niskayuna, NY
2012-03-13
The disclosed technology is a cryogenic static exciter. The cryogenic static exciter is connected to a synchronous electric machine that has a field winding. The synchronous electric machine is cooled via a refrigerator or cryogen like liquid nitrogen. The static exciter is in communication with the field winding and is operating at ambient temperature. The static exciter receives cooling from a refrigerator or cryogen source, which may also service the synchronous machine, to selected areas of the static exciter and the cooling selectively reduces the operating temperature of the selected areas of the static exciter.
Spin fluctuations and excitations in a 2D xy-ferromagnet: CoCl/sub 2/ in graphite
Energy Technology Data Exchange (ETDEWEB)
Wiesler, D.G.; Zabel, H.
1989-01-01
We have investigated by neutron scattering the spin fluctuations and excitations in the stage 2 CoCl/sub 2/ -- graphite intercalation compound. This compound has easy-plane anisotropy and sufficiently weak interplanar interaction to qualify as a test material for Kosterlitz-Thouless-Berezinsky type phase transitions. We have carried out quasi-elastic scattering measurements to determine the temperature variation of the spin correlation length /xi/ above the two dimensional ordering transition. We have also probed the dependence on wave vector and temperature of the inelastic scattering cross section, consisting of both a central peak, associated with vortex diffusion, and spin wave, which become strongly damped above the transition temperature. 15 refs., 5 figs.
Xu, Jiansong
2015-01-01
Blood-oxygenation-level-dependent (BOLD) functional magnetic resonance imaging (fMRI) studies often report inconsistent findings, probably due to brain properties such as balanced excitation and inhibition and functional heterogeneity. These properties indicate that different neurons in the same voxels may show variable activities including concurrent activation and deactivation, that the relationships between BOLD signal and neural activity (i.e., neurovascular coupling) are complex, and that increased BOLD signal may reflect reduced deactivation, increased activation, or both. The traditional general-linear-model-based-analysis (GLM-BA) is a univariate approach, cannot separate different components of BOLD signal mixtures from the same voxels, and may contribute to inconsistent findings of fMRI. Spatial independent component analysis (sICA) is a multivariate approach, can separate the BOLD signal mixture from each voxel into different source signals and measure each separately, and thus may reconcile previous conflicting findings generated by GLM-BA. We propose that methods capable of separating mixed signals such as sICA should be regularly used for more accurately and completely extracting information embedded in fMRI datasets. PMID:26341939
Bleicher, M; Bleicher, Marcus
2005-01-01
The excitation function of the in-plane directed flow of nucleons is studied within a non-equilibrium transport approach. It is demonstrated that a local minimum in the excitation function of the directed flow develops, which is not related to a transition into a quark-gluon plasma (QGP) phase. It is a consequence of the dynamical softening of the underlying equation of state, due to the onset of resonance matter and particle production. Thus, the interpretation of this minimum as a 'smoking gun' signature for the creation of a QGP is premature.
Energy Technology Data Exchange (ETDEWEB)
Artun, Ozan, E-mail: ozanartun@yahoo.com; Aytekin, Hüseyin, E-mail: huseyinaytekin@gmail.com
2015-02-15
In this work, the excitation functions for production of medical radioisotopes {sup 122–125}I with proton, alpha, and deuteron induced reactions were calculated by two different level density models. For the nuclear model calculations, the Talys 1.6 code were used, which is the latest version of Talys code series. Calculations of excitation functions for production of the {sup 122–125}I isotopes were carried out by using the generalized superfluid model (GSM) and Fermi-gas model (FGM). The results have shown that generalized superfluid model is more successful than Fermi-gas model in explaining the experimental results.
Peng, Bo; Van Kuiken, Benjamin E; Ding, Feizhi; Li, Xiaosong
2013-09-10
A guided self-consistent field (SCF) method is presented in this paper. This method uses the eigenspace update-and-following idea to improve the SCF method for optimizing wave functions that are higher-energy solutions to the Roothaan-Hall equation. In this method, the eigenvectors of the previous SCF step are used to prediagonalize the current Fock/Kohn-Sham matrix, preserving the ordering of orbital occupations. When the subject of interest is an excited state of the same spin symmetry as the ground state, the initial guess of excited wave function is improved with a preconditioning step. The preconditioning step is an SCF iteration applied to the β spin manifold if the initial guess is generated by orbital permutation in the α spin manifold. This simple preconditioning step gives rise to more-stable SCF convergence using the algorithm presented herein. The guided SCF method is used to optimize ligand-field excited states in tetrahedral transition-metal complexes, and calculate ΔSCF excitation energies. The calculated ligand-field transition energies are compared with those obtained from orbital energy differences, linear response time-dependent density functional theory, and experiments. The excitation energies obtained using the method presented in this work show a significant improvement over orbital energy differences and linear response method.
Stoller, R J
1976-08-01
Sexual excitement depends on a scenario the person to be aroused has been writing since childhood. The story is an adventure, an autobiography disguised as fiction, in which the hero/heroine hides crucial intrapsychic conflicts, mysteries, screen memories of actual traumatic events and the resolution of these elements into a happy ending, best celebrated by orgasm. The function of the fantasy is to take these painful experiences and convert them to pleasure-triumph. In order to sharpen excitement-the vibration between the fear of original traumas repeating and the hope of a pleasurable conclusion this time-one introduces into the story elements of risk (approximations of the trauma) meant to prevent boredom and safety factors (sub-limnal signals to the storyteller that the risk are not truly dangerous). Sexual fantasy can be studied by means of a person's daydreams (including those chosen in magazines, books, plays, television, movies, and outright pornography), masturbatory behavior, object choice, foreplay, techniques of intercourse, or postcoital behavior.
Siddik, Tarik
2013-01-01
Fusion serves an inexhaustible energy for humankind. Although there have been significant research and development studies on the inertial and magnetic fusion reactor technology, Furthermore, there are not radioactive nuclear waste problems in the fusion reactors. In this study, (n, p) reactions for some structural fusion materials such as 27Al, 51V, 52Cr, 55Mn and 56Fe have been investigated. The new calculations on the excitation functions of 27 Al(n,p) 27 Mg, 51 V(n,p) 51 Ti, 52 Cr(n,p) 52 V, 55 Mn(n,p) 55 Cr and 56 Fe(n,p) 56 Mn reactions have been carried out up to 30 MeV incident neutron energy. Statistical model calculations, based on the Hauser-Feshbach formalism, have been carried out using the TALYS-1.0 and were compared with available experimental data in the literature and with ENDF/B-VII, T=300k; JENDL-3.3, T=300k and JEFF3.1, T=300k evaluated libraries .
Energy Technology Data Exchange (ETDEWEB)
Szelecsényi, F., E-mail: szele@atomki.hu [Cyclotron Application Department, Institute for Nuclear Research, Hungarian Academy of Sciences, Bem tér 18/c, Debrecen H-4026 (Hungary); Steyn, G.F. [iThemba Laboratory for Accelerator Based Sciences, Faure, P.O. Box 722, Somerset West 7129 (South Africa); Kovács, Z. [Cyclotron Application Department, Institute for Nuclear Research, Hungarian Academy of Sciences, Bem tér 18/c, Debrecen H-4026 (Hungary); Vermeulen, C. [Centre for Radiopharmaceutical Sciences, Paul Scherrer Institute, 5232 Villigen-PSI (Switzerland); Nagatsu, K.; Zhang, M.-R.; Suzuki, K. [Molecular Imaging Center, National Institute of Radiological Sciences, 4-9-1 Anagawa, Inage-ku-Chiba, 263-8555 (Japan)
2015-01-15
Excitation functions for the formation of various radionuclides of Nb, Zr, Y and Sr in proton-induced reactions on natural zirconium were measured up to 66 MeV using the stacked-foil technique. New data are presented for {sup 89m,89g}Nb, {sup 90(m+g)}Nb, {sup 91m}Nb, {sup 92m}Nb, {sup 95m,95g}Nb, {sup 96}Nb, {sup 86}Zr, {sup 87(m+g)}Zr, {sup 88}Zr, {sup 89(0.94m+g)}Zr, {sup 95}Zr, {sup 85m,85g}Y, {sup 86m,86(0.99m+g)}Y, {sup 87m,87(0.984m+g)}Y, {sup 88}Y, {sup 90m}Y, {sup 91m}Y and {sup 85(0.87m+g)}Sr. The experimental results are compared with the available literature data as well as the evaluated theoretical predictions by means of the TALYS code, up to 70 MeV, as compiled in the TENDL-2013 library. For a number of short-lived radionuclides, i.e., {sup 85m}Y, {sup 85g}Y, {sup 86m}Y, {sup 90m}Y, {sup 91m}Y and {sup 87(m+g)}Zr, the present experimental cross sections are likely the first to be reported for their formation in {sup nat}Zr + p.
Excitation functions of deuteron-induced nuclear reactions on natural platinum up to 24 MeV
Energy Technology Data Exchange (ETDEWEB)
Khandaker, Mayeen Uddin, E-mail: mu_khandaker@yahoo.com [Department of Physics, University of Malaya, 50603 Kuala Lumpur (Malaysia); Haba, Hiromitsu; Murakami, Masashi [Nishina Center for Accelerator-Based Science, RIKEN, Wako, Saitama 351-0198 (Japan); Otuka, Naohiko [Nuclear Data Section, Division of Physical and Chemical Sciences, Department of Nuclear Sciences and Applications, International Atomic Energy Agency, A-1400 Vienna (Austria); Kassim, Hasan Abu [Department of Physics, University of Malaya, 50603 Kuala Lumpur (Malaysia)
2015-11-01
Excitation functions of the {sup nat}Pt(d,x){sup 192,193,194,195,196m2,196,198m,198,199}Au, {sup 195m,197}Pt and {sup 190(g+m1+0.086m2),192(g+m1),194m}Ir nuclear reactions were measured from the respective threshold up to 24 MeV deuteron energy by using the stacked foil activation technique combined with HPGe gamma-ray spectrometry. Measured data were critically compared with the available literature data and theoretical data extracted from the TENDL-2013 library, and only partial agreement among them was found. Physical thick target yields for the investigated reaction products were also deduced and compared with the directly measured ones in the literature. The deduced yield curves indicate that a low energy cyclotron (<15 MeV) and a highly enriched {sup 198}Pt target could be used to obtain {sup 198,199}Au in no carrier added form. All cross-sections for {sup 190(g+m1+0.086m2),194m}Ir and those for {sup 193,194,196m2,196,199}Au, and {sup 195m,197}Pt in the lower energy region are reported for the first time.
Energy Technology Data Exchange (ETDEWEB)
Uddin, M.S.; Latif, S.K.A. [Inst. of Nuclear Science and Technology, Atomic Energy Research Establishment, Savar, Dhaka (Bangladesh); Baba, M.; Hagiwara, M. [Cyclotron and Radioisotope Center, Tohoku Univ., Sendai (Japan); Qaim, S.M. [Inst. fuer Nuklearchemie, Forschungszentrum Juelich GmbH, Juelich (Germany)
2008-07-01
Excitation functions of the {sup nat}Ag(p, xn){sup 104,} {sup 105}Cd and {sup nat}Ag(p, pxn){sup 103,} {sup 104m,g,} {sup 104g}Ag reactions were measured for the first time over the proton energy range of 32 to about 60 MeV. The data were compared with the results of precompound-hybrid model calculations, whereby only partial agreement was obtained. The contribution of the {sup 103}Ag precursor decay to the total formation of the therapeutic radionuclide {sup 103}Pd in proton activation of silver was estimated: it amounted to about 70%. The various possible routes for the production of {sup 103}Pd were also considered: the {sup nat}Ag(p, x){sup 103}Pd and {sup 103}Rh(p, n){sup 103}Pd processes were found to be most interesting. Despite its somewhat lower yield, the latter process is preferred because it can be applied at a low-energy cyclotron. (orig.)
Oliveira, Micael J T; Sousa, José R F; Nogueira, Fernando; Gueorguiev, Gueorgui K
2013-01-01
Systematic study of the optical and magnetic excitations of twelve MSi$_{12}$ and four MSi$_{10}$ transition metal encapsulating Si cages has been carried out by employing real time time-dependent density functional theory. Criteria for the choice of transition metals (M) are clusters' stability, synthesizability, and diversity. It was found that both the optical absorption and the spin-susceptibility spectra are mainly determined by, in decreasing order of importance: 1) the cage shape, 2) the group in the Periodic Table M belongs to, and 3) the period of M in the Periodic Table. Cages with similar structures and metal species that are close to each other in the Periodic Table possess spectra sharing many similarities, e. g., the optical absorption spectra of the MSi$_{12}$ (M = V, Nb, Ta, Cr, Mo, and W), which are highly symmetric and belong to groups 4 and 5 of the Periodic Table, all share a very distinctive peak at around 4 eV. In all cases, although some of the observed transitions are located at the Si...
Excitation function shape and neutron spectrum of the 7Li(p ,n )7Be reaction near threshold
Martín-Hernández, Guido; Mastinu, Pierfrancesco; Maggiore, Mario; Pranovi, Lorenzo; Prete, Gianfranco; Praena, Javier; Capote-Noy, Roberto; Gramegna, Fabiana; Lombardi, Augusto; Maran, Luca; Scian, Carlo; Munaron, Enrico
2016-09-01
The forward-emitted low energy tail of the neutron spectrum generated by the 7Li(p ,n )7Be reaction on a thick target at a proton energy of 1893.6 keV was measured by time-of-flight spectroscopy. The measurement was performed at BELINA (Beam Line for Nuclear Astrophysics) of the Laboratori Nazionali di Legnaro. Using the reaction kinematics and the proton on lithium stopping power the shape of the excitation function is calculated from the measured neutron spectrum. Good agreement with two reported measurements was found. Our data, along with the previous measurements, are well reproduced by the Breit-Wigner single-resonance formula for s -wave particles. The differential yield of the reaction is calculated and the widely used neutron spectrum at a proton energy of 1912 keV was reproduced. Possible causes regarding part of the 6.5% discrepancy between the 197Au(n ,γ ) cross section measured at this energy by Ratynski and Kappeler [Phys. Rev. C 37, 595 (1988), 10.1103/PhysRevC.37.595] and the one obtained using the Evaluated Nuclear Data File version B-VII.1 are given.
Posterino, G S; Lamb, G D
1998-01-01
The effect of inositol trisphosphate (IP3) was investigated in mechanically skinned fibres which had the endogenous level of sarcoplasmic reticulum (SR) Ca2+ and in which the normal excitation-contraction (E-C) coupling mechanism was still functional. Application of 50 or 100 microM IP3 failed to induce a detectable force response in any such skinned fibre from either the extensor digitorum longus muscle of the rat or iliofibularis muscle of the toad, irrespective of whether the fibre was: (a) in its normally polarized, resting state; (b) chronically depolarized to inactivate the voltage sensors; (c) paralysed with D600; or (d) depolarized to threshold for force activation. Furthermore, the size of the response to subsequent depolarization or exposure to caffeine (2mM) or reduced myoplasmic [Mg2+] indicated that little if any Ca2+ had been lost from the SR during the period of IP3 exposure (> or = 1 min). Also, IP3 did not induce a detectable force response when SR Ca2+ uptake was potently inhibited with 20 microM TBQ. Exposure to IP3 (50 microM) slightly potentiated the peak force response to depolarization in toad fibres, and this was probably because of an accompanying small increase in Ca2+ sensitivity of the contractile apparatus. These results appear inconsistent with the proposal that IP3 acts as the second messenger in E-C coupling in skeletal muscle.
Excitation functions of (d,x) nuclear reactions on natural titanium up to 24 MeV
Energy Technology Data Exchange (ETDEWEB)
Khandaker, Mayeen Uddin, E-mail: mu_khandaker@yahoo.com [Department of Physics, University of Malaya, 50603 Kuala Lumpur (Malaysia); Haba, Hiromitsu; Kanaya, Jumpei [Nishina Center for Accelerator-based Science, RIKEN, Wako, Saitama 351-0198 (Japan); Otuka, Naohiko [Nuclear Data Section, Division of Physical and Chemical Sciences, Department of Nuclear Sciences and Applications, International Atomic Energy Agency, A-1400 Vienna (Austria)
2013-02-01
Excitation functions of the {sup nat}Ti(d,x){sup 48}V and {sup nat}Ti(d,x){sup 43,44m,44g,46,47,48}Sc nuclear reactions were measured up to a 24-MeV deuteron energy by using a stacked-foil activation technique combined with γ-ray spectrometry with a high-purity germanium detector at the AVF cyclotron of the RIKEN RI Beam Factory, Wako, Japan. An overall good agreement is found between the measured cross-sections and the literature ones, whereas partial agreements are obtained for the theoretical calculations based on the TALYS code. Physical thick target yields, i.e., induced radioactivities per unit fluence of the 24-MeV deuteron were also deduced, and they were compared with the directly measured ones in the literature. The present results will have an important role in enrichment of the literature database of the deuteron-induced reactions on natural titanium leading to various applications.
Hedegård, Erik D; Knecht, Stefan; Fromager, Emmanuel; Jensen, Hans Jørgen Aa
2013-01-01
Charge transfer excitations can be described within TD-DFT, not only by means of long-range corrected exchange functionals but also with a combination of wave function theory and TD-DFT based on range separation. The latter approach enables a rigorous formulation of multi-determinantal TD-DFT schemes where excitation classes, which are absent in conventional TD-DFT spectra (like for example double excitations), can be addressed. This paper investigates the combination of both the long-range MCSCF and SOPPA ans\\"atze with a short-range DFT (srDFT) description. We find that the combinations of SOPPA or MCSCF with TD-DFT yield better results than could be expected from the pure wave function schemes. For the Time-Dependent MCSCF short-range DFT ansatz (TD-MC-srDFT) excitation energies calculated over a larger benchmark set of molecules with predominantly single reference character yield good agreement with their reference values, and are in general comparable to the long-range corrected functional CAM-B3LYP. The...
Ismail, M.; Sharma, R. P.; Rashid, M. H.
1998-03-01
Excitation function and isomeric cross-section ratios for the production of 183Osm,g by 7Li-induced reactions on 181Ta are obtained from the measurements of the residual activities by the conventional stacked-foils technique from threshold to 50 MeV. The excitation function and isomeric cross-section ratios for nuclear reaction 181Ta(7Li,5n)183Osm,g are compared with the theoretical statistical model calculation by using the ALICE/91, STAPRE, and CASCADE codes. In the energy range of the present measurement the excitation functions are fitted fairly well by both the geometry dependent hybrid (GDH) model and the hybrid model of Blann with initial exciton number n0=7 (nn=4, np=3, nh=0) using the ALICE/91 code. The experimental isomeric cross-section ratios are also reproduced fairly well by the calculation using the STAPRE code. However, the CASCADE code calculations slightly underpredict the cross section but reproduce the shape. In general, the statistical model under a suitable set of global assumptions, can reproduce the excitation function as well as isomeric cross-section ratios.
Guido, Ciro A; Knecht, Stefan; Kongsted, Jacob; Mennucci, Benedetta
2013-05-14
We analyze potentials and limits of the Time-Dependent Density Functional Theory (TD-DFT) approach for the determination of excited-state geometries of organic molecules in gas-phase and in solution. Three very popular DFT exchange-correlation functionals, two hybrids (B3LYP and PBE0) and one long-range corrected (CAM-B3LYP), are here investigated, and the results are compared to the correlated RI-CC2 wave function approach. Solvent effects are further analyzed by means of a polarizable continuum model. A total of 15 organic chromophores (including both small molecules and larger push-pull systems) are considered as prototypes of n → π* and π → π* singlet excitations. Our analysis allows to point out specific correlations between the accuracy of the various functionals and the type of excitation and/or the type of chemical bonds involved. We find that while the best ground-state geometries are obtained with PBE0 and B3LYP, CAM-B3LYP yields the most accurate description of electronic and geometrical characteristics of excited states, both in gas-phase and in solution.
Casida, Mark E.; Salahub, Dennis R.
2000-11-01
The time-dependent density functional theory (TD-DFT) calculation of excitation spectra places certain demands on the DFT exchange-correlation potential, vxc, that are not met by the functionals normally used in molecular calculations. In particular, for high-lying excitations, it is crucial that the asymptotic behavior of vxc be correct. In a previous paper, we introduced a novel asymptotic-correction approach which we used with the local density approximation (LDA) to yield an asymptotically corrected LDA (AC-LDA) potential [Casida, Casida, and Salahub, Int. J. Quantum Chem. 70, 933 (1998)]. The present paper details the theory underlying this asymptotic correction approach, which involves a constant shift to incorporate the effect of the derivative discontinuity (DD) in the bulk region of finite systems, and a spliced asymptotic correction in the large r region. This is done without introducing any adjustable parameters. We emphasize that correcting the asymptotic behavior of vxc is not by itself sufficient to improve the overall form of the potential unless the effect of the derivative discontinuity is taken into account. The approach could be used to correct vxc from any of the commonly used gradient-corrected functionals. It is here applied to the LDA, using the asymptotically correct potential of van Leeuwen and Baerends (LB94) in the large r region. The performance of our AC-LDA vxc is assessed for the calculation of TD-DFT excitation energies for a large number of excitations, including both valence and Rydberg states, for each of four small molecules: N2, CO, CH2O, and C2H4. The results show a significant improvement over those from either the LB94 or the LDA functionals. This confirms that the DD is indeed an important element in the design of functionals. The quality of TDLDA/LB94 and TDLDA/AC-LDA oscillator strengths were also assessed in what we believe to be the first rigorous assessment of TD-DFT molecular oscillator strengths in comparison with
Tucholska, Aleksandra; Moszynski, Robert
2016-01-01
We introduce a new method for the computation of the transition moments between the excited electronic states based on the expectation value formalism of the coupled cluster theory [B. Jeziorski and R. Moszynski, Int. J. Quant. Chem. 48, 161 (1993)]. The working expressions of the new method solely employ the coupled cluster amplitudes. In the approximation adopted in the present paper the cluster expansion is limited to single, double, and linear triple excitations. The computed dipole transition probabilities for the singlet-singlet and triplet-triplet transitions in alkali earth atoms agree well with the available theoretical and experimental data. In contrast to the existing coupled cluster response theory, the matrix elements obtained by using our approach satisfy the Hermitian symmetry even if the excitations in the cluster operator are truncated. As a part of the numerical evidence for the new method, we report calculations of the transition moments between the excited triplet states which have not yet...
Quasi-elastic neutron scattering studies of protein dynamics
Energy Technology Data Exchange (ETDEWEB)
Rorschach, H.E.
1991-03-20
The techniques of X-ray and neutron scattering that have been so successfully applied to the study of the structure of biological macromolecules have in recent years been also used for the study of the thermal motion of these molecules. The diffraction of X-rays has been widely used to investigate the high-frequency motion of the heavy-atom residues of proteins. In these studies, the mean-square thermal amplitudes can be determined from the intensities of the sharp structural lines obtained from single crystals of the hydrated proteins. Similar information can be obtained on lighter atoms from the study of the neutron scattering from single crystals. The results of these measurements are coupled closely to the rapidly developing field of theoretical molecular dynamics which is now being applied to study the dynamics of large biological molecules. This report discusses research in this area.
2016-06-03
IR and UV-visible ranges. The absorption spectrum corresponding to excitation states of As-H2O complexes consisting of relatively small numbers of...complexes consisting of relatively small numbers of water molecules using DFT and TD- DFT. Calculation of excited state resonance structure using DFT and TD...absorption spectra. A significant aspect of using DFT and TD-DFT for the calculation of absorption spectra is that it adopts the perspective of computational
Mennucci, Benedetta; Cappelli, Chiara; Guido, Ciro Achille; Cammi, Roberto; Tomasi, Jacopo
2009-04-02
This paper provides an overview of recent research activities concerning the quantum-mechanical description of structures and properties of electronically excited chromophores in solution. The focus of the paper is on a specific approach to include solvent effects, namely the polarizable continuum model (PCM). Such a method represents an efficient strategy if coupled to proper quantum-mechanical descriptions such as the time-dependent density functional theory (TDDFT). As a result, the description of molecules in the condensed phase can be extended to excited states still maintaining the computational efficiency and the physical reliability of the ground-state calculations. The most important theoretical and computational aspects of the coupling between PCM and TDDFT are presented and discussed together with an example of application to the study of the low-lying electronic excited states of push-pull chromophores in different solvents.
Sagear, Paul; Laane, Jaan
1995-05-01
The jet-cooled fluorescence excitation spectrum of 3-cyclopenten-1-one has been recorded in the 308-330 nm region, and the electronic origin for the S1(n,π*) state of A2 symmetry was observed at 30 229 cm-1. The observed spectrum consists of more than 80 bands involving primarily ν3 (carbonyl stretch), ν29 (carbonyl out-of-plane wagging), and ν30 (ring puckering). Bands were also assigned to combinations with seven other vibrational modes. The energies for the v=0 to 11 quantum states of ν29 were measured and used to determine a one-dimensional potential energy function. This function has energy minima at wagging angles of ±24° and a barrier to inversion of 939 cm-1. Four bands associated with ν30 were observed and were used to determine an asymmetric single-minimum one-dimensional ring-puckering potential energy function for the S1(n,π*) state. The ring-puckering energy levels in the ν29 vibrational excited states are little changed from the v=0 state indicating that there is little interaction between the carbonyl wagging and the ring-puckering motions.
Mcpeak, W. L.
1975-01-01
A new exciter switch assembly has been installed at the three DSN 64-m deep space stations. This assembly provides for switching Block III and Block IV exciters to either the high-power or 20-kW transmitters in either dual-carrier or single-carrier mode. In the dual-carrier mode, it provides for balancing the two drive signals from a single control panel located in the transmitter local control and remote control consoles. In addition to the improved switching capabilities, extensive monitoring of both the exciter switch assembly and Transmitter Subsystem is provided by the exciter switch monitor and display assemblies.
James, G. K.; Slevin, J. A.; Shemansky, D. E.; McConkey, J. W.; Bray, I.; Dziczek, D.; Kanik, I.; Ajello, J. M.
1997-01-01
The optical excitation function of prompt Lyman-Alpha radiation, produced by electron impact on atomic hydrogen, has been measured over the extended energy range from threshold to 1.8 keV. Measurements were obtained in a crossed-beams experiment using both magnetically confined and electrostatically focused electrons in collision with atomic hydrogen produced by an intense discharge source. A vacuum-ultraviolet mono- chromator system was used to measure the emitted Lyman-Alpha radiation. The absolute H(1s-2p) electron impact excitation cross section was obtained from the experimental optical excitation function by normalizing to the accepted optical oscillator strength, with corrections for polarization and cascade. Statistical and known systematic uncertainties in our data range from +/- 4% near threshold to +/- 2% at 1.8 keV. Multistate coupling affecting the shape of the excitation function up to 1 keV impact energy is apparent in both the present experimental data and present theoretical results obtained with convergent close- coupling (CCC) theory. This shape function effect leads to an uncertainty in absolute cross sections at the 10% level in the analysis of the experimental data. The derived optimized absolute cross sections are within 7% of the CCC calculations over the 14 eV-1.8 keV range. The present CCC calculations converge on the Bethe- Fano profile for H(1s-2p) excitation at high energy. For this reason agreement with the CCC values to within 3% is achieved in a nonoptimal normalization of the experimental data to the Bethe-Fano profile. The fundamental H(1s-2p) electron impact cross section is thereby determined to an unprecedented accuracy over the 14 eV - 1.8 keV energy range.
Rüger, Robert; Heine, Thomas; Visscher, Lucas
2016-01-01
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive time-dependent density functional theory (TD-DFT) calculations. Errors in vertical excitation energies are reduced by a factor of two compared to TD-DFTB.
Kornobis, Karina; Wong, Bryan M; Lodowski, Piotr; Jaworska, Maria; Andruniów, Tadeusz; Rudd, Kenneth; Kozlowski, Pawel M; 10.1021/jp110914y
2011-01-01
Time-dependent density functional theory (TD-DFT) and correlated ab initio methods have been applied to the electronically excited states of vitamin B12 (cyanocobalamin or CNCbl). Different experimental techniques have been used to probe the excited states of CNCbl, revealing many issues that remain poorly understood from an electronic structure point of view. Due to its efficient scaling with size, TD-DFT emerges as one of the most practical tools that can be used to predict the electronic properties of these fairly complex molecules. However, the description of excited states is strongly dependent on the type of functional used in the calculations. In the present contribution, the choice of a proper functional for vitamin B12 was evaluated in terms of its agreement with both experimental results and correlated ab initio calculations. Three different functionals, i.e. B3LYP, BP86, and LC-BLYP, were tested. In addition, the effect of relative contributions of DFT and HF to the exchange-correlation functional ...
Zhang, Yahong; Duan, Yuping; Liu, Jin
2017-01-01
A theoretical study was carried out to study the excited-state of hydrogen-bonding characteristics of polyaniline (PANI) in aqueous environment. The hydrogen-bonded PANI-H2O complexes were studied using first-principles calculations based on density functional theory (DFT). The electronic excitation energies and the corresponding oscillator strengths of the low-lying electronically excited states for hydrogen-bonded complexes were calculated by time-dependent density functional theory (TDDFT). The ground-state geometric structures were optimized, and it is observed that the intermolecular hydrogen bonds Csbnd N ⋯ Hsbnd O and Nsbnd H ⋯ Osbnd H were formed in PANI-H2O complexes. The formed hydrogen bonds influenced the bond lengths, the charge distribution, as well as the spectral characters of the groups involved. It was concluded that all the hydrogen-bonded PANI-H2O complexes were primarily excited to the S1 states with the largest oscillator strength. In addition, the orbital transition from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO) involved intramolecular charge redistribution resulting to increase the electron density of the quinonoid rings.
Pandey, Laxman
2012-01-01
Polymers with low optical gaps are of importance to the organic photovoltaics community due to their potential for harnessing a large portion of the solar energy spectrum. The combination along their backbones of electron-rich and electron-deficient fragments contributes to the presence of low-lying excited states that are expected to display significant charge-transfer character. While conventional hybrid functionals are known to provide unsatisfactory results for charge-transfer excitations at the time-dependent DFT level, long-range corrected (LRC) functionals have been reported to give improved descriptions in a number of systems. Here, we use such LRC functionals, considering both tuned and default range-separation parameters, to characterize the absorption spectra of low-optical-gap systems of interest. Our results indicate that tuned LRC functionals lead to simulated optical-absorption properties in good agreement with experimental data. Importantly, the lowest-lying excited states (excitons) are shown to present a much more localized nature than initially anticipated. © 2012 the Owner Societies.
Pandey, Laxman; Doiron, Curtis; Sears, John S; Brédas, Jean-Luc
2012-11-01
Polymers with low optical gaps are of importance to the organic photovoltaics community due to their potential for harnessing a large portion of the solar energy spectrum. The combination along their backbones of electron-rich and electron-deficient fragments contributes to the presence of low-lying excited states that are expected to display significant charge-transfer character. While conventional hybrid functionals are known to provide unsatisfactory results for charge-transfer excitations at the time-dependent DFT level, long-range corrected (LRC) functionals have been reported to give improved descriptions in a number of systems. Here, we use such LRC functionals, considering both tuned and default range-separation parameters, to characterize the absorption spectra of low-optical-gap systems of interest. Our results indicate that tuned LRC functionals lead to simulated optical-absorption properties in good agreement with experimental data. Importantly, the lowest-lying excited states (excitons) are shown to present a much more localized nature than initially anticipated.
Tárkányi, F; Hermanne, A; Takács, S; Király, B; Spahn, I; Ignatyuk, A V
2010-02-01
(167)Tm (T(1/2)=9.25d) is a candidate radioisotope for medical therapy and diagnostics due to its Auger-electron and low-energy X- and gamma-ray emission. Excitation functions of the (167)Er(p,n)(167)Tm reaction and (168)Er(p,n)(168)Tm, (167)Er(p,2n)(166)Tm, (166)Er(p,2n)(165)Tm disturbing reactions were measured up to 15MeV by using the stacked foil irradiation technique and gamma-ray spectroscopy. The measured excitation functions agree well with the results of ALICE-IPPE, EMPIRE-II and TALYS nuclear reaction model codes. The thick target yield of (167)Tm in the 15-8MeV energy range is 6.9MBq/microAh. A short comparison of charged particle production routes of (167)Tm is given. Copyright (c) 2009 Elsevier Ltd. All rights reserved.
Tsuchimochi, Takashi; Kobayashi, Masato; Nakata, Ayako; Imamura, Yutaka; Nakai, Hiromi
2008-11-15
The Sakurai-Sugiura projection (SS) method was implemented and numerically assessed for diagonalization of the Hamiltonian in time-dependent density functional theory (TDDFT). Since the SS method can be used to specify the range in which the eigenvalues are computed, it may be an efficient tool for use with eigenvalues in a particular range. In this article, the SS method is applied to core excited calculations for which the eigenvalues are located within a particular range, since the eigenvalues are unique to atomic species in molecules. The numerical assessment of formaldehyde molecule by TDDFT with core-valence Becke's three-parameter exchange (B3) plus Lee-Yang-Parr (LYP) correlation (CV-B3LYP) functional demonstrates that the SS method can be used to selectively obtain highly accurate eigenvalues and eigenvectors. Thus, the SS method is a new and powerful alternative for calculating core-excitation energies without high computation costs.
Tucholska, Aleksandra M; Lesiuk, Michał; Moszynski, Robert
2017-01-21
We introduce a new method for the computation of the transition moments between the excited electronic states based on the expectation value formalism of the coupled cluster theory [B. Jeziorski and R. Moszynski, Int. J. Quantum Chem. 48, 161 (1993)]. The working expressions of the new method solely employ the coupled cluster operator T and an auxiliary operator S that is expressed as a finite commutator expansion in terms of T and T(†). In the approximation adopted in the present paper, the cluster expansion is limited to single, double, and linear triple excitations. The computed dipole transition probabilities for the singlet-singlet and triplet-triplet transitions in alkali earth atoms agree well with the available theoretical and experimental data. In contrast to the existing coupled cluster response theory, the matrix elements obtained by using our approach satisfy the Hermitian symmetry even if the excitations in the cluster operator are truncated, but the operator S is exact. The Hermitian symmetry is slightly broken if the commutator series for the operator S are truncated. As a part of the numerical evidence for the new method, we report calculations of the transition moments between the excited triplet states which have not yet been reported in the literature within the coupled cluster theory. Slater-type basis sets constructed according to the correlation-consistency principle are used in our calculations.
Tucholska, Aleksandra M.; Lesiuk, Michał; Moszynski, Robert
2017-01-01
We introduce a new method for the computation of the transition moments between the excited electronic states based on the expectation value formalism of the coupled cluster theory [B. Jeziorski and R. Moszynski, Int. J. Quantum Chem. 48, 161 (1993)]. The working expressions of the new method solely employ the coupled cluster operator T and an auxiliary operator S that is expressed as a finite commutator expansion in terms of T and T†. In the approximation adopted in the present paper, the cluster expansion is limited to single, double, and linear triple excitations. The computed dipole transition probabilities for the singlet-singlet and triplet-triplet transitions in alkali earth atoms agree well with the available theoretical and experimental data. In contrast to the existing coupled cluster response theory, the matrix elements obtained by using our approach satisfy the Hermitian symmetry even if the excitations in the cluster operator are truncated, but the operator S is exact. The Hermitian symmetry is slightly broken if the commutator series for the operator S are truncated. As a part of the numerical evidence for the new method, we report calculations of the transition moments between the excited triplet states which have not yet been reported in the literature within the coupled cluster theory. Slater-type basis sets constructed according to the correlation-consistency principle are used in our calculations.
Copelli, Mauro
2007-01-01
When a simple excitable system is continuously stimulated by a Poissonian external source, the response function (mean activity versus stimulus rate) generally shows a linear saturating shape. This is experimentally verified in some classes of sensory neurons, which accordingly present a small dynamic range (defined as the interval of stimulus intensity which can be appropriately coded by the mean activity of the excitable element), usually about one or two decades only. The brain, on the other hand, can handle a significantly broader range of stimulus intensity, and a collective phenomenon involving the interaction among excitable neurons has been suggested to account for the enhancement of the dynamic range. Since the role of the pattern of such interactions is still unclear, here we investigate the performance of a scale-free (SF) network topology in this dynamic range problem. Specifically, we study the transfer function of disordered SF networks of excitable Greenberg-Hastings cellular automata. We obser...
Zhang, Jian; Chiang, Whe-Yi; Laane, Jaan
1994-03-01
The jet-cooled fluorescence excitation spectra of cyclobutanone and its 2,2,4,4-d4 isotopomer have been recorded in the 305-335 nm region. The electronic band origin of the d0 molecule for the S1(n,π*) state of A2 symmetry occurs at 30 292 cm-1 (30 265 cm-1 for the d4 molecule). The observed spectra consisting of more than 50 bands for each isotopomer involve ν7, ν8, and ν9 (the three A1 ring vibrations) as well as ν20(C=O in-plane wag), ν26 (C=O out-of-plane wag), and ν27 (ring puckering). Five bands associated with the excited vibrational states of ν26 in the S1(n,π*) electronic state were observed for each isotopic species, and these were used to determine the one-dimensional potential energy functions for the C=O out-of-plane wagging. The C=O wagging angle was determined to be 39° and the barrier to inversion is 2149 cm-1 (2188 cm-1 for the deuteride). For the ring-puckering in the S1 state the lowest three vibrational energy spacings were found to be 106, 166, and 185 cm-1 as compared to values of 35, 57, and 65 cm-1 in the S0 ground state. Several ring-puckering potential energy functions with varying degrees of asymmetry are capable of reproducing the observed results. In all cases, however, the v=0 puckering state lies above any barrier to planarity. A two-dimensional potential function which fits the observed data was also determined in terms of the wagging and puckering coordinates.
Lim, Edward C
1974-01-01
Excited States, Volume I reviews radiationless transitions, phosphorescence microwave double resonance through optical spectra in molecular solids, dipole moments in excited states, luminescence of polar molecules, and the problem of interstate interaction in aromatic carbonyl compounds. The book discusses the molecular electronic radiationless transitions; the double resonance techniques and the relaxation mechanisms involving the lowest triplet state of aromatic compounds; as well as the optical spectra and relaxation in molecular solids. The text also describes dipole moments and polarizab
Energy Technology Data Exchange (ETDEWEB)
Liu Xianming [Department of Aerospace and Mechanical Engineering, University of Southern California, Los Angeles, CA (United States); Shemansky, D E [Department of Aerospace and Mechanical Engineering, University of Southern California, Los Angeles, CA (United States); Abgrall, H [Observatoire de Paris, Section de Meudon, DAEC and CNRS UMR 8631, 92195 Meudon (France); Roueff, E [Observatoire de Paris, Section de Meudon, DAEC and CNRS UMR 8631, 92195 Meudon (France); Ahmed, S M [Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Drive, Pasadena, CA (United States); Ajello, J M [Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Drive, Pasadena, CA (United States)
2003-01-28
The electron impact emission function of the P(3) branch for the (0, 4) band of the H{sub 2} B {sup 1}{sigma}{sub u}{sup +}-X {sup 1}{sigma}{sub g}{sup +} band system has been measured from threshold to 1800 eV. The emission function exhibits structure indicating strong contributions from both resonance and non-resonance excitation. The non-resonance component contains direct and cascade contributions. A combination of experimental and theoretical considerations permits separation of resonance, dipole-allowed direct, dipole-allowed indirect, and dipole-forbidden excitation components for the J{sub j}=2, v{sub j}=0 level of the B {sup 1}{sigma}{sub u}{sup +} state. An effective excitation function for the EF {sup 1}{sigma}{sub g}{sup +}-X {sup 1}{sigma}{sub g}{sup +} band system has been obtained from a nonlinear least-squares analysis of the dipole-forbidden component of the B {sup 1}{sigma}{sub u}{sup +} state emission function. The absolute value of EF {sup 1}{sigma}{sub g}{sup +}-X {sup 1}{sigma}{sub g}{sup +} cross section is established on the basis of earlier experimental results of Liu et al 1995 Astrophys. J. Suppl. 101 375-99 and 2002 Astrophys J. Suppl. 138 229-45 and Abgrall et al 1997 Astrophys. J. 481 557-66 and 1999 J. Phys. B: At. Mol. Opt. Phys. 32 3813-38. A near-threshold apparent resonance excitation cross section of (8.1 {+-} 3.2) x 10{sup -18} cm{sup 2} is obtained for the B {sup 1}{sigma}{sub u}{sup +} (J{sub j}=2 and v{sub j}=0). An EF {sup 1}{sigma}{sub g}{sup +}-X {sup 1}{sigma}{sub g}{sup +} Born cross section has been calculated from the electronic form factor of Kolos et al 1982a J. Chem. Phys. 77 1335-44. Analysis shows that the Born asymptotic shape function of the EF {sup 1}{sigma}{sub g}{sup +}-X {sup 1}{sigma}{sub g}{sup +} band system starts at {approx}400 eV, a significantly higher energy than previously expected. The excitation function is especially important for interpreting outer planet atmospheric dayglow and auroral activity
Li, Zhendong; Liu, Wenjian
2016-06-14
Compared with closed-shell systems, open-shell systems place three additional challenges to time-dependent density functional theory (TD-DFT) for electronically excited states: (a) the spin-contamination problem is a serious issue; (b) the exchange-correlation (XC) kernel may be numerically instable; and (c) the single-determinant description of open-shell ground states readily becomes energetically instable. Confined to flip-up single excitations, the spin-contamination problem can largely be avoided by using the spin-flip TD-DFT (SF-TD-DFT) formalism, provided that a noncollinear XC kernel is employed. As for the numerical instabilities associated with such a kernel, only an ad hoc scheme has been proposed so far, viz., the ALDA0 kernel, which amounts to setting the divergent components (arising from density gradients and kinetic energy density) simply to zero. The ground-state instability problem can effectively be avoided by introducing the Tamm-Dancoff approximation (TDA) to TD-DFT. Therefore, on a general basis, the SF-TDA/ALDA0 Ansatz is so far the only promising means within the TD-DFT framework for flip-up single excitations of open-shell systems. To assess systematically the performance of SF-TDA/ALDA0, in total 61 low-lying quartet excited states of the benchmark set of 11 small radicals [J. Chem. Theory Comput. 2016, 12, 238] are investigated with various XC functionals. Taking the MRCISD+Q (multireference configuration interaction with singles and doubles plus the Davidson correction) results as benchmark, it is found that the mean absolute errors of SF-TDA/ALDA0 with the SAOP (statistical averaging of model orbital potentials), global hybrid, and range-separated hybrid functionals are in the range of 0.2-0.4 eV. This is in line not only with the typical accuracy of TD-DFT for singlet and triplet excited states of closed-shell systems but also with the gross accuracy of spin-adapted TD-DFT for spin-conserving excited states of open-shell systems.
Cao, Yixiang; Hughes, Thomas; Giesen, Dave; Halls, Mathew D; Goldberg, Alexander; Vadicherla, Tati Reddy; Sastry, Madhavi; Patel, Bhargav; Sherman, Woody; Weisman, Andrew L; Friesner, Richard A
2016-06-15
We have developed and implemented pseudospectral time-dependent density-functional theory (TDDFT) in the quantum mechanics package Jaguar to calculate restricted singlet and restricted triplet, as well as unrestricted excitation energies with either full linear response (FLR) or the Tamm-Dancoff approximation (TDA) with the pseudospectral length scales, pseudospectral atomic corrections, and pseudospectral multigrid strategy included in the implementations to improve the chemical accuracy and to speed the pseudospectral calculations. The calculations based on pseudospectral time-dependent density-functional theory with full linear response (PS-FLR-TDDFT) and within the Tamm-Dancoff approximation (PS-TDA-TDDFT) for G2 set molecules using B3LYP/6-31G*(*) show mean and maximum absolute deviations of 0.0015 eV and 0.0081 eV, 0.0007 eV and 0.0064 eV, 0.0004 eV and 0.0022 eV for restricted singlet excitation energies, restricted triplet excitation energies, and unrestricted excitation energies, respectively; compared with the results calculated from the conventional spectral method. The application of PS-FLR-TDDFT to OLED molecules and organic dyes, as well as the comparisons for results calculated from PS-FLR-TDDFT and best estimations demonstrate that the accuracy of both PS-FLR-TDDFT and PS-TDA-TDDFT. Calculations for a set of medium-sized molecules, including Cn fullerenes and nanotubes, using the B3LYP functional and 6-31G(**) basis set show PS-TDA-TDDFT provides 19- to 34-fold speedups for Cn fullerenes with 450-1470 basis functions, 11- to 32-fold speedups for nanotubes with 660-3180 basis functions, and 9- to 16-fold speedups for organic molecules with 540-1340 basis functions compared to fully analytic calculations without sacrificing chemical accuracy. The calculations on a set of larger molecules, including the antibiotic drug Ramoplanin, the 46-residue crambin protein, fullerenes up to C540 and nanotubes up to 14×(6,6), using the B3LYP functional and 6-31G
Körzdörfer, Thomas
2014-11-18
Density functional theory (DFT) and its time-dependent extension (TD-DFT) are powerful tools enabling the theoretical prediction of the ground- and excited-state properties of organic electronic materials with reasonable accuracy at affordable computational costs. Due to their excellent accuracy-to-numerical-costs ratio, semilocal and global hybrid functionals such as B3LYP have become the workhorse for geometry optimizations and the prediction of vibrational spectra in modern theoretical organic chemistry. Despite the overwhelming success of these out-of-the-box functionals for such applications, the computational treatment of electronic and structural properties that are of particular interest in organic electronic materials sometimes reveals severe and qualitative failures of such functionals. Important examples include the overestimation of conjugation, torsional barriers, and electronic coupling as well as the underestimation of bond-length alternations or excited-state energies in low-band-gap polymers.In this Account, we highlight how these failures can be traced back to the delocalization error inherent to semilocal and global hybrid functionals, which leads to the spurious delocalization of electron densities and an overestimation of conjugation. The delocalization error for systems and functionals of interest can be quantified by allowing for fractional occupation of the highest occupied molecular orbital. It can be minimized by using long-range corrected hybrid functionals and a nonempirical tuning procedure for the range-separation parameter.We then review the benefits and drawbacks of using tuned long-range corrected hybrid functionals for the description of the ground and excited states of π-conjugated systems. In particular, we show that this approach provides for robust and efficient means of characterizing the electronic couplings in organic mixed-valence systems, for the calculation of accurate torsional barriers at the polymer limit, and for the
Escudero, Alberto; Carrillo-Carrión, Carolina; Zyuzin, Mikhail V.; Ashraf, Sumaira; Hartmann, Raimo; Núñez, Nuria O.; Ocaña, Manuel; Parak, Wolfgang J.
2016-06-01
Near-ultraviolet and visible excitable Eu- and Bi-doped NPs based on rare earth vanadates (REVO4, RE = Y, Gd) have been synthesized by a facile route from appropriate RE precursors, europium and bismuth nitrate, and sodium orthovanadate, by homogeneous precipitation in an ethylene glycol/water mixture at 120 °C. The NPs can be functionalized either by a one-pot synthesis with polyacrylic acid (PAA) or by a Layer-by-Layer approach with poly(allylamine hydrochloride) (PAH) and PAA. In the first case, the particle size can also be tuned by adjusting the amount of PAA. The Eu- Bi-doped REVO4 based nanophosphors show the typical red luminescence of Eu(iii), which can be excited through an energy transfer process from the vanadate anions, resulting in a much higher luminescence intensity in comparison to the direct excitation of the europium cations. The incorporation of Bi into the REVO4 structure shifts the original absorption band of the vanadate anions towards longer wavelengths, giving rise to nanophosphors with an excitation maximum at 342 nm, which can also be excited in the visible range. The suitability of such nanophosphors for bioimaging and biosensing applications, as well as their colloidal stability in different buffer media of biological interest, their cytotoxicity, their degradability at low pH, and their uptake by HeLa cells have been evaluated. Their suitability for bioimaging and biosensing applications is also demonstrated.Near-ultraviolet and visible excitable Eu- and Bi-doped NPs based on rare earth vanadates (REVO4, RE = Y, Gd) have been synthesized by a facile route from appropriate RE precursors, europium and bismuth nitrate, and sodium orthovanadate, by homogeneous precipitation in an ethylene glycol/water mixture at 120 °C. The NPs can be functionalized either by a one-pot synthesis with polyacrylic acid (PAA) or by a Layer-by-Layer approach with poly(allylamine hydrochloride) (PAH) and PAA. In the first case, the particle size can also be
Gritsenko, Oleg; Baerends, Evert Jan
2004-07-08
Time-dependent density functional theory (TDDFT) calculations of charge-transfer excitation energies omegaCT are significantly in error when the adiabatic local density approximation (ALDA) is employed for the exchange-correlation kernel fxc. We relate the error to the physical meaning of the orbital energy of the Kohn-Sham lowest unoccupied molecular orbital (LUMO). The LUMO orbital energy in Kohn-Sham DFT--in contrast to the Hartree-Fock model--approximates an excited electron, which is correct for excitations in compact molecules. In CT transitions the energy of the LUMO of the acceptor molecule should instead describe an added electron, i.e., approximate the electron affinity. To obtain a contribution that compensates for the difference, a specific divergence of fxc is required in rigorous TDDFT, and a suitable asymptotically correct form of the kernel fxc(asymp) is proposed. The importance of the asymptotic correction of fxc is demonstrated with the calculation of omegaCT(R) for the prototype diatomic system HeBe at various separations R(He-Be). The TDDFT-ALDA curve omegaCT(R) roughly resembles the benchmark ab initio curve omegaCT CISD(R) of a configuration interaction calculation with single and double excitations in the region R=1-1.5 A, where a sizable He-Be interaction exists, but exhibits the wrong behavior omegaCT(R)
Nakai, Hiromi; Yoshikawa, Takeshi
2017-03-01
In this study, we developed an excited-state calculation method for large systems using dynamical polarizabilities at the time-dependent density functional theory level. Three equivalent theories, namely, coupled-perturbed self-consistent field (CPSCF), random phase approximation (RPA), and Green function (GF), were extended to linear-scaling methods using the divide-and-conquer (DC) technique. The implementations of the standard and DC-based CPSCF, RPA, and GF methods are described. Numerical applications of these methods to polyene chains, single-wall carbon nanotubes, and water clusters confirmed the accuracy and efficiency of the DC-based methods, especially DC-GF.
Energy Technology Data Exchange (ETDEWEB)
Zarycz, M. Natalia C., E-mail: mnzarycz@gmail.com; Provasi, Patricio F., E-mail: patricio@unne.edu.ar [Department of Physics, University of Northeastern - CONICET, Av. Libertad 5500, Corrientes W3404AAS (Argentina); Sauer, Stephan P. A., E-mail: sauer@kiku.dk [Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø (Denmark)
2015-12-28
It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH{sub 4}, NH{sub 3}, H{sub 2}O, SiH{sub 4}, PH{sub 3}, SH{sub 2}, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, and C{sub 2}H{sub 6}. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.
Zarycz, M Natalia C; Provasi, Patricio F; Sauer, Stephan P A
2015-12-28
It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH4, NH3, H2O, SiH4, PH3, SH2, C2H2, C2H4, and C2H6. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.
Yao, J M
2016-01-01
We discuss anharmonicity of the multi-octupole-phonon states in $^{208}$Pb based on a covariant density functional theory, by fully taking into account the interplay between the quadrupole and the octupole degrees of freedom. Our results indicate the existence of a large anharmonicity in the transition strengths, even though the excitation energies are similar to those in the harmonic limit. We also show that the quadrupole-shape fluctuation significantly enhances the fragmentation of the two-octupole-phonon states in $^{208}$Pb. Using those transition strengths as inputs to coupled channels calculations, we then discuss the fusion reaction of $^{16}$O+$^{208}$Pb at energies around the Coulomb barrier. We show that the anharmonicity of the octupole vibrational excitation considerably improves previous coupled-channels calculations in the harmonic oscillator limit, significantly reducing the height of the main peak in the fusion barrier distribution.
DEFF Research Database (Denmark)
Zarycz, M. Natalia C.; Provasi, Patricio F.; Sauer, Stephan P. A.
2015-01-01
It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCC), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections......-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated...... to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states....
Roemelt, Michael; Neese, Frank
2013-04-11
A spin-adapted configuration interaction with singles method that is based on a restricted open-shell reference function (ROCIS) with general total spin S is presented. All excited configuration state functions (CSFs) are generated with the aid of a spin-free second quantization formalism that only leads to CSFs within the first order interacting space. By virtue of the CSF construction, the formalism involves higher than singly excited determinants but not higher than singly excited configurations. Matrix elements between CSFs are evaluated on the basis of commutator relationships using a symbolic algebra program. The final equations were, however, hand-coded in order to maximize performance. The method can be applied to fairly large systems with more than 100 atoms in reasonable wall-clock times and also parallelizes well. Test calculations demonstrate that the approach is far superior to UHF-based configuration interaction with single excitations but necessarily falls somewhat short of quantitative accuracy due to the lack of dynamic correlation contributions. In order to implicitly account for dynamic correlation in a crude way, the program optionally allows for the use of Kohn-Sham orbitals in combination with a modest downscaling of two-electron integrals (DFT/ROCIS). All two-electron integrals of Kohn-Sham orbitals that appear in the Hamiltonian matrix are reduced by a total of three scaling parameters that are suitable for a wide range of molecules. Test calculations on open-shell organic radicals as well as transition metal complexes demonstrate the wide applicability of the method and its ability to calculate the electronic spectra of large molecular systems.
Directory of Open Access Journals (Sweden)
Emiliano eSantarnecchi
2014-07-01
Full Text Available While polarity-specific after-effects of monopolar transcranial direct current stimulation (tDCS on cortico-spinal excitability are well-documented, modulation of vital parameters due to current spread through the brainstem is still a matter of debate, raising potential concerns about its use through the general public, as well as for neurorehabilitation purposes. We monitored online and after-effects of monopolar tDCS (primary motor cortex in ten healthy subjects by adopting a neuronavigated transcranial magnetic stimulation (TMS/tDCS combined protocol. Motor evoked potentials (MEPs together with vital parameters (e.g. blood pressure, heart-rate variability and sympathovagal balance were recorded and monitored before, during and after anodal, cathodal or sham tDCS. Ten MEPs every 2.5-minute time windows were recorded from the right First Dorsal Interosseus (FDI, while 5-minute epochs were used to record vital parameters. The protocol included 15 minutes of pre-tDCS and of online-tDCS, (anodal, cathodal or sham. After effects were recorded for 30 minutes. We showed a polarity-independent stabilization of cortical excitability level, a polarity-specific after-effects for cathodal and anodal stimulation, and an absence of persistent excitability changes during online stimulation. No significant effects on vital parameters emerged both during and after tDCS, while a linear increase in systolic/diastolic blood pressure and heart-rate variability was observed during each tDCS condition, as a possible unspecific response to experimental demands. Taken together, current findings provide new insights on the safety of monopolar tDCS, promoting its application both in research and clinical settings.
Computational Materials Science Network Team on ''Excited states and response functions''
Energy Technology Data Exchange (ETDEWEB)
Sokrates T. Pantelides
2005-04-22
This report covers the final one-year period of work done by the Principal Investigator (S. T. Pantelides) and his group in collaboration with other team members. The focus of the work was to pursue understanding of core excitation spectra in doped manganites where experimental data obtained at Oak Ridge National Laboratory by S. J. Pennycook showed inequivalent Mn atoms. Calculations found that doping sets up a Peierls-like instability that drives the observed distortion. Further calculations of electron-energy-loss spectra to account for the observed L23 ratios in the Mn L2,3 spectra will be pursued in the future.
Liu, Yufang; Ding, Junxia; Liu, Ruiqiong; Shi, Deheng; Sun, Jinfeng
2009-12-01
The geometric structures and infrared (IR) spectra in the electronically excited state of a novel doubly hydrogen-bonded complex formed by fluorenone and alcohols, which has been observed by IR spectra in experimental study, are investigated by the time-dependent density functional theory (TDDFT) method. The geometric structures and IR spectra in both ground state and the S(1) state of this doubly hydrogen-bonded FN-2MeOH complex are calculated using the DFT and TDDFT methods, respectively. Two intermolecular hydrogen bonds are formed between FN and methanol molecules in the doubly hydrogen-bonded FN-2MeOH complex. Moreover, the formation of the second intermolecular hydrogen bond can make the first intermolecular hydrogen bond become slightly weak. Furthermore, it is confirmed that the spectral shoulder at around 1700 cm(-1) observed in the IR spectra should be assigned as the doubly hydrogen-bonded FN-2MeOH complex from our calculated results. The electronic excited-state hydrogen bonding dynamics is also studied by monitoring some vibraitonal modes related to the formation of hydrogen bonds in different electronic states. As a result, both the two intermolecular hydrogen bonds are significantly strengthened in the S(1) state of the doubly hydrogen-bonded FN-2MeOH complex. The hydrogen bond strengthening in the electronically excited state is similar to the previous study on the singly hydrogen-bonded FN-MeOH complex and play important role on the photophysics of fluorenone in solutions.
Gelabert, Ricard; Moreno, Miquel; Lluch, José M
2006-01-26
The hybrid configuration interaction singles/time dependent density functional theory approach of Dreuw and Head-Gordon [Dreuw, A.; Head-Gordon, M. J. Am. Chem. Soc. 2004, 126, 4007] has been applied to study the potential energy landscape and accessibility of the charge-transfer pipi* excited state in the dimer of 7-azaindole, which has been traditionally considered a model for DNA base pairing. It is found that the charge-transfer pipi* excited state preferentially stabilizes the product of a single proton transfer. In this situation, the crossing between this state and the photoactive electronic state of the dimer is accessible. It is found that the charge-transfer pipi* excited state has a very steep potential energy profile with respect to any single proton-transfer coordinate and, in contrast, an extremely flat potential energy profile with respect to the stretch of the single proton-transfer complex. This is predicted to bring about a pair of rare fragments of the 7-azaindole dimer, physically separated and hence having very long lifetimes. This could have implications in the DNA base pairs of which the system is an analogue, in the form of replication errors.
Non-Linear Integral Equation and excited-states scaling functions in the sine-Gordon model
Destri, C
1997-01-01
The NLIE (the non-linear integral equation equivalent to the Bethe Ansatz equations for finite size) is generalized to excited states, that is states with holes and complex roots over the antiferromagnetic ground state. We consider the sine-Gordon/massive Thirring model (sG/mT) in a periodic box of length L using the light-cone approach, in which the sG/mT model is obtained as the continuum limit of an inhomogeneous six vertex model. This NLIE is an useful starting point to compute the spectrum of excited states both analytically in the large L (perturbative) and small L (conformal) regimes as well as numerically. We derive the conformal weights of the Bethe states with holes and non-string complex roots (close and wide roots) in the UV limit. These weights agree with the Coulomb gas description, yielding a UV conformal spectrum related by duality to the IR conformal spectrum of the six vertex model.
Baumeier, Björn; Rohlfing, Michael; Andrienko, Denis
2014-08-12
We present a comparative study of excited states in push-pull oligomers of PCPDTBT and PSBTBT and prototypical complexes with a C60 acceptor using many-body Green's functions theory within the GW approximation and the Bethe-Salpeter equation. We analyze excitations in oligomers up to a length of 5 nm and find that for both materials the absorption energy practically saturates for structures larger than two repeat units due to the localized nature of the excitation. In the bimolecular complexes with C60, the transition from Frenkel to charge transfer excitons is generally exothermic and strongly influenced by the acceptor's position and orientation. The high CT binding energy of the order of 2 eV results from the lack of an explicit molecular environment. External polarization effects are then modeled in a GW-BSE based QM/MM approach by embedding the donor-acceptor complex into a polarizable lattice. The lowest charge transfer exciton is energetically stabilized by about 0.5 eV, while its binding energy is reduced to about 0.3 eV. We also identify a globally unbound charge transfer state with a more delocalized hole at higher energy while still within the absorption spectrum, which opens another potential pathway for charge separation. For both PCPDTBT and PSBTBT, the energetics are largely similar with respect to absorption and the driving force to form intermediate charge transfer excitations for free charge generation. These results support that the higher power conversion efficiency observed for solar cells using PSBTBT as donor material is a result of molecular packing rather than of the electronic structure of the polymer.
Energy Technology Data Exchange (ETDEWEB)
Buecking, Norbert [Institut fuer Theoretische Physik, Technische Universitaet Berlin (Germany); Fritz-Haber-Institut der MPG, Berlin (Germany); Kratzer, Peter [Fachbereich Physik, Duisburg (Germany); Scheffler, Matthias [Fritz-Haber-Institut der MPG, Berlin (Germany); Knorr, Andreas [Institut fuer Theoretische Physik, Technische Universitaet Berlin (Germany)
2008-07-01
A theoretical two-step approach to investigate the optical excitation and subsequent phonon-assisted relaxation dynamics at semiconductor surfaces is presented and applied to the Si(001)2 x 1-surface: In the first step, the electronic band structure and the Kohn-Sham wave functions are calculated by density-functional-theory (DFT) within the LDA. In the second step, dynamical equations are derived from density-matrix theory (DMT), whereby an optical field is considered via A.p-coupling and phonon induced relaxation by a deformation potential coupling term. Into these equations, the numerical results of the DFT calculation (Kohn-Sham eigenvalues and wave functions) enter as coupling matrix elements. By numerically solving the dynamical equations, the time-resolved population of the excited states can be evaluated. The results for the Si(001) surface correspond to the findings of recent experiments, in particular a short (intra-surface-band scattering) and a long (bulk-surface band scattering) timescale are dominating the relaxation process. The value of the experimental short timescale is reproduced by our calculations, whereas the long timescale cannot be accurately described by our theory.
Bagheri, B.; Karttunen, M.; Baumeier, B.
2016-07-01
Electronic excitations in dilute solutions of poly para phenylene ethynylene (poly-PPE) are studied using a QM/MM approach combining many-body Green's functions theory within the GW approximation and the Bethe-Salpeter equation with polarizable force field models. Oligomers up to a length of 7.5 nm (10 repeat units) functionalized with nonyl side chains are solvated in toluene and water, respectively. After equilibration using atomistic molecular dynamics (MD), the system is partitioned into a quantum region (backbone) embedded into a classical (side chains and solvent) environment. Optical absorption properties are calculated solving the coupled QM/MM system self-consistently and special attention is paid to the effects of solvents. The model allows to differentiate the influence of oligomer conformation induced by the solvation from electronic effects related to local electric fields and polarization. It is found that the electronic environment contributions are negligible compared to the conformational dynamics of the conjugated PPE. An analysis of the electron-hole wave function reveals a sensitivity of energy and localization characteristics of the excited states to bends in the global conformation of the oligomer rather than to the relative of phenyl rings along the backbone.
Energy Technology Data Exchange (ETDEWEB)
Michel, R., E-mail: michel@irs.uni-hannover.de [Institute for Radioecology and Radiological Protection, Leibniz University Hannover (Germany); Hansmann, D. [Institute for Radioecology and Radiological Protection, Leibniz University Hannover (Germany); Neumann, S. [Institute for Radioecology and Radiological Protection, Leibniz University Hannover (Germany); Physikalisch-Technische Bundesanstalt (PTB), Braunschweig (Germany); Glasser, W. [Institute for Radioecology and Radiological Protection, Leibniz University Hannover (Germany); Schuhmacher, H.; Dangendorf, V.; Nolte, R. [Physikalisch-Technische Bundesanstalt (PTB), Braunschweig (Germany); Herpers, U. [Dept. for Nuclear Chemistry, University of Cologne (Germany); Smirnov, A.N.; Ryzhov, I.V. [V. G. Khlopin Radium Institute, St. Petersburg (Russian Federation); Prokofiev, A.V. [The Svedberg Laboratory (TSL), Uppsala University (Sweden); Dept. of Physics and Astronomy, Uppsala University (Sweden); Malmborg, P. [The Svedberg Laboratory (TSL), Uppsala University (Sweden); Kollár, D. [Dept. of Nuclear Physics, Comenius University, Bratislava (Slovakia); Meulders, J.-P. [Université Catholique de Louvain (UCL), Louvain-la-Neuve (Belgium)
2015-01-15
Irradiation experiments with well-characterized, quasi mono-energetic neutrons of energies between 32.7 MeV and 175.4 MeV were performed at UCL/Louvain-la-Neuve and TSL/Uppsala. The abundances of relatively short-lived residual radionuclides from 13 different target elements were determined by γ-spectrometry. More than 100 excitation functions of neutron-induced reactions were unfolded based on the neutron spectra and the radionuclide abundances with the aid of additional information that was provided by “guess” excitation functions calculated by the TALYS 1.0 code. The results are compared with the sparse existing data from other authors. The new excitation functions were validated by calculation of and comparison with experimental thick-target production rates. Consistency with neutron excitation functions up to 1.6 GeV, which were derived earlier by unfolding the thick-target production rates, was so demonstrated.
Finn, T. G.; Doering, J. P.; Aarts, J. F. M.
1972-01-01
The relative emission cross section for the N2 second positive system (0,0) and (1,0) bands excited by electron impact was measured for incident electron energies from threshold to 17 eV. The use of a high energy-resolution electron spectrometer coupled to an optical detection system made it possible to obtain the measurements with an incident electron beam having an energy half width of 50 meV. Calibration of the incident electron energy was provided by observing the scattering resonances in nitrogen and helium. The maximum of the (0,0) and (1,0) bands were found to be at approximately 14.02 and 14.3 eV, respectively. A small structural feature that was pressure-independent appeared only in the (0,0) band emission cross section. Another such feature was pressure-dependent and appeared more strongly in the (1,0) band cross section.
Misakian, M.; Mumma, M. J.; Faris, J. F.
1975-01-01
Dissociative excitation of CO2 by electron impact was studied using the methods of translational spectroscopy and angular distribution analysis. Earlier time of flight studies revealed two overlapping spectra, the slower of which was attributed to metastable CO(a3 pi) fragments. The fast peak is the focus of this study. Threshold energy, angular distribution, and improve time of flight measurements indicate that the fast peak actually consists of five overlapping features. The slowest of the five features is found to consist of metastable 0(5S) produced by predissociation of a sigma u + state of CO2 into 0(5S) + CO(a3 pi). Oxygen Rydberg fragments originating directly from a different sigma u + state are believed to make up the next fastest feature. Mechanisms for producing the three remaining features are discussed.
Jana, Sankar; Dalapati, Sasanka; Guchhait, Nikhil
2013-09-01
The molecule methyl-2-aminonicotinate (2-MAN) does not exhibit excited state intramolecular proton transfer (ESIPT), but its derivative 4-amino-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester (AMPCE), widely used in the preparation of pyrimidopyrimidines as a protein kinase inhibitor, does exhibit ESIPT. Increasing acidic and basic character at the proton donor and proton acceptor sites by adding functional groups is found to be responsible for the large Stokes shifted ESIPT emission (Δν = 12,706 cm(-1)) in AMPCE. The photophysics of AMPCE have been explored on the basis of steady state and time resolved spectral measurements, quantum yield calculation with variation of polarity, as well as hydrogen bonding ability of solvents. Experimental findings have been correlated with the calculated structure and potential energy surfaces based on the intramolecular proton transfer model obtained by density functional theory (DFT). Properties based on the calculated excited state surfaces generated in vacuo and methanol solvent using time dependent density functional theory (TDDFT) and time dependent density functional theory polarized continuum model (TDDFT-PCM), respectively, show good agreement with the experimental findings. HOMO and LUMO diagrams also support the favorable ESIPT process in the first excited state potential energy surface.
Energy Technology Data Exchange (ETDEWEB)
Mukhopadhyay, N.C.
1986-01-01
The status of the theory of the low-energy approach to hadron structure is reviewed briefly by surveying a few relevant models. A few examples of tests needed to sort out the predictions of different models pertaining to the quark-gluon structure of hadrons are discussed, and given the resulting physics objectives, a few experimental options for excited baryon research at CFBAF are suggested. (LEW)
Energy Technology Data Exchange (ETDEWEB)
Hermanne, A.; Adam Rebeles, R. [Cyclotron Laboratory, Vrije Universiteit Brussel, Brussels 1090 (Belgium); Tárkányi, F.; Takács, S. [Institute of Nuclear Research, Hungarian Academy of Science, 4026 Debrecen (Hungary)
2015-02-15
Activation of thin {sup nat}Os targets, electrodeposited on Ni backings, was investigated for the first time in stacked foil irradiations with 65 MeV and 34 MeV proton beams. Assessments of the produced radionuclides by high resolution gamma-ray spectroscopy yielded excitation functions for formation of {sup 184,} {sup 185,} {sup 186m,m+g,} {sup 187m+g,} {sup 188m+g,} {sup 189m2+m1+g,} {sup 190m2,m1+g,} {sup 192m1+g}Ir and {sup 185cum,} {sup 191m+g}Os, {sup 183m+g}Re. Where available comparisons with the reaction cross sections obtained in 2 earlier studies on enriched {sup 192}Os were made. Reduced uncertainty on cross sections is obtained by simultaneous remeasurement of the {sup 27}Al(p,x){sup 22,24}Na, {sup nat}Ni(p,x){sup 57}Ni and {sup nat}Ti(p,x){sup 48}V monitor reactions over wide relevant energy ranges. Confirmation of monitoring took place by assessment of excitation functions of {sup 61}Cu, {sup 56}Ni, {sup 55,56,57,58}Co and {sup 52}Mn induced in the Ni backings and comparison with a recent compilation for most of these radionuclides. Contributing reactions and overall cross sections are discussed and were evaluated in comparison with the results of the theoretical code TALYS 1.6 (values from the on-line library TENDL-2013)
Energy Technology Data Exchange (ETDEWEB)
Usman, Ahmed Rufai [Department of Physics, University of Malaya, 50603 Kuala Lumpur (Malaysia); Nishina Center for Accelerator-Based Science, RIKEN, Wako, Saitama 351-0198 (Japan); Department of Physics, Umaru Musa Yar' adua University, Katsina (Nigeria); Khandaker, Mayeen Uddin, E-mail: mu_khandaker@um.edu.my [Department of Physics, University of Malaya, 50603 Kuala Lumpur (Malaysia); Haba, Hiromitsu [Nishina Center for Accelerator-Based Science, RIKEN, Wako, Saitama 351-0198 (Japan); Otuka, Naohiko [Nuclear Data Section, Division of Physical and Chemical Sciences, Department of Nuclear Sciences and Applications, International Atomic Energy Agency, A-1400 Vienna (Austria); Murakami, Masashi [Nishina Center for Accelerator-Based Science, RIKEN, Wako, Saitama 351-0198 (Japan)
2017-05-15
Highlights: • Detailed presentation of new results on experimental cross-sections of {sup nat}Ti(α,x) processes. • Calculations of thick target yields for scandium and other radionuclides via the {sup nat}Ti(α,x) production route. • Comparison with TENDL-2015 library. • Detailed review of previous experimental data. - Abstract: We studied the excitation functions of residual radionuclide productions from α particles bombardment on natural titanium in the energy range of 10.4–50.2 MeV. A well-established stacked-foil activation technique combined with HPGe γ-ray spectrometry was used to measure the excitation functions for the {sup 51,49,48}Cr, {sup 48}V, {sup 43}K, and {sup 43,44m,44g,46g+m,47,48}Sc radionuclides. The thick target yields for all assessed radionuclides were also calculated. The obtained experimental data were compared with the earlier experimental ones and also with the evaluated data in the TENDL-2015 library. A reasonable agreement was found between this work and some of the previous ones, while a partial agreement was found with the evaluated data. The present results would further enrich the experimental database and facilitate the understanding of existing discrepancies among the previous measurements. The results would also help to enhance the prediction capability of the nuclear reaction model codes.
Institute of Scientific and Technical Information of China (English)
Gao Feng; Yang Chuan-Lu; Hu Zhen-Yan; Wang Mei-Shan
2007-01-01
The potential energy curves (PECs) of the ground state (3Π) and three low-lying excited states (1∑, 3∑,1Π) of CdSe dimer have been studied by emploging quasirelativistic effective core potentials on the basis of the complete active space self-consistent field method followed by multireference configuration interaction calculation. The four PECs are fitted to analytical potential energy functions using the Murrel-Sorbie potential function. Based on the PECs,the vibrational levels of the four states are determined by solving the Schr(o)dinger equation of nuclear motion, and corresponding spectroscopic contants are accurately calculated. The equilibrium positions as well as the spectroscopic constants and the vibrational levels are reported. By our analysis, the 3Π state, of which the dissociation asymptote is Cd(1S) + Se(3p), is identified as a ground state of CdSe dimer, and the corresponding dissociation energy is estimated to be 0.39eV. However, the first excited state is only 1132.49cm-1 above the ground state and the 3∑ state is the highest in the four calculated states.
Stojanović, Ljiljana; Alyoubi, Abdulrahman O.; Aziz, Saadullah G.; Hilal, Rifaat H.; Barbatti, Mario
2016-11-01
In the present study, we examined the UV excitations of a newly introduced molecular set, Halons-9, composed of nine gaseous halon molecules. The performance of the density functional-based multi-reference configuration interaction method (DFT/MRCI) and time-dependent density functional theory with CAM-B3LYP functional (TD-CAM-B3LYP) in the computation of singlet and triplet excited states of this set was evaluated against coupled-cluster with singles and doubles (CCSD). Excited states up to the corresponding ionization limits, including both localized and delocalized excitations, have been benchmarked. TD-CAM-B3LYP significantly underestimates excitation energies of the higher mixed valence-Rydberg and Rydberg states, with computed mean absolute deviations from the equation of motion (EOM)-CCSD results 1.06 and 0.76 eV, respectively. DFT/MRCI gives a significantly better description of higher excited states, albeit still poor, compared to the TD-CAM-B3LYP. The mean absolute deviations of mixed valence-Rydberg and Rydberg states from the reference EOM-CCSD values are 0.66 and 0.47 eV, respectively. The performance of DFT/MRCI for description of strongly correlated states with valence-Rydberg mixing is still not satisfactory enough. On the other hand, oscillator strengths of most of singlet states obtained with both methods are close to the EOM-CCSD values. The largest deviations, occurring in the case of several high-lying multiconfigurational states, are of an order of magnitude.
Zhang, Jian; Chiang, Whe-Yi; Laane, Jaan
1993-04-01
The jet-cooled fluorescence excitation spectra of cyclopentanone and its 2,2,5,5-d4 isotopomer have been recorded in the 305-335 nm region. In addition, the spectra of d1, d2, and d3 species were obtained from isotopic mixtures. The electronic band origin of the d0 molecule for the S1 (n,π*) state of A2 symmetry occurs at 30 276 cm-1, while that of the d4 molecule is at 30 265 cm-1. More than 100 fluorescence bands were assigned for each species. These arise from combinations of ν3 (C=O stretch), ν11 (ring-angle bending), ν18 (ring twisting), ν25 (C=O out-of-plane wag), ν26 (ring bending), and ν36 (C=O in-plane wag) and their vibrational excited states. The vibrational frequencies for ν3, ν11, and ν36 are significantly lower in the S1 state than the S0 ground state. However, the out-of-plane ring modes ν18 and ν26 are only slightly shifted. A progression observed for ν26 does indicate that in the S1 state, the bent ring conformation lies about 500 cm-1 above the ring-twisting minimum and corresponds to a saddle point in the two-dimensional ring-twisting/ring-bending potential energy surface. Band progressions for ν18 can be used to calculate the ring-twisting barriers (the barriers to planarity) for the d0 and d4 isotopomers to be 1433 and 1240 cm-1, respectively. Because of limited data, however, these values may be as much as several hundred cm-1 too high. The energies for the C=O out-of-plane wagging states up to v25=9 for each isotopomer were determined for the S1 state and these were used to calculate the C=O wagging potential energy functions for each. In the S1 state, the barrier to inversion of the C=O group is 672±10 cm-1 and the wagging angle is 22°±1°.
Bagheri, Behnaz; Baumeier, Björn
2016-01-01
Electronic excitations in dilute solutions of poly para phenylene ethynylene (poly-PPE) are studied using a QM/MM approach combining many-body Green's functions theory within the $GW$ approximation and the Bethe-Salpeter equation with polarizable force field models. Oligomers up to a length of 7.5\\,nm (10 repeat units) functionalized with nonyl side chains are solvated in toluene and water, respectively. After equilibration using atomistic molecular dynamics (MD), the system is partitioned into a quantum region (backbone) embedded into a classical (side chains and solvent) environment. Optical absorption properties are calculated solving the coupled QM/MM system self-consistently and special attention is paid to the effects of solvents. The model allows to differentiate the influence of oligomer conformation induced by the solvation from electronic effects related to local electric fields and polarization. It is found that the electronic environment contributions are negligible compared to the conformational ...
Petit, Laurence; Maldivi, Pascale; Adamo, Carlo
2005-09-01
The calculation of the absorption spectra of four families of transition-metal complexes (Ni(CO)4, MnO4(-), MF6 (M = Cr, Mo, W) and CpM(CO)2 (M = Rh, Ir)) has been undertaken to unravel the influence of basis sets onto excitation energies, oscillator strengths, and assignments. Three among the most common pseudopotentials, with the corresponding valence basis sets, and two all-electron basis sets have been used for the metal center description in the framework of the time dependent Density Functional Theory (TD-DFT). Our results show that this approach does not particularly depend on the basis set used on the metal atoms. Furthermore, the chosen functional PBE0 provides transitions in good agreement with experiments, and it provides an accuracy of about 0.3 eV, comparable to that of refined post-Hartree-Fock methods.
van Meer, R; Gritsenko, O V; Baerends, E J
2014-01-14
Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ωα and oscillator strengths fα for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for the energy of two-electron systems in terms of the natural orbitals and their phases affords in this case an exact phase-including natural orbital functional (PILS), which is non-primitive (contains other than just J and K integrals). In this paper, the extension of the PILS functional to N-electron systems is investigated. With the example of an elementary primitive NO functional (BBC1) it is shown that current density matrix functional theory ground state functionals, which were designed to produce decent approximations to the total energy, fail to deliver a qualitatively correct structure of the (inverse) response function, due to essential deficiencies in the reconstruction of the two-body reduced density matrix (2RDM). We now deduce essential features of an N-electron functional from a wavefunction Ansatz: The extension of the two-electron Löwdin-Shull wavefunction to the N-electron case informs about the phase information. In this paper, applications of this extended Löwdin-Shull (ELS) functional are considered for the simplest case, ELS(1): one (dissociating) two-electron bond in the field of occupied (including core) orbitals. ELS(1) produces high quality ωα(R) curves along the bond dissociation coordinate R for the molecules LiH, Li2, and BH with the two outer valence electrons correlated. All of these results indicate that response properties are much more sensitive to deficiencies in the reconstruction of the 2RDM than the ground state energy, since derivatives of the functional with respect to both the NOs and the occupation numbers need to be accurate.
Energy Technology Data Exchange (ETDEWEB)
Meer, R. van; Gritsenko, O. V. [Faculty of Exact Sciences, Theoretical Chemistry, VU University, Amsterdam (Netherlands); WCU Program, Dep. of Chemistry, Pohang Univ. of Science and Techn., Pohang (Korea, Republic of); Baerends, E. J. [Faculty of Exact Sciences, Theoretical Chemistry, VU University, Amsterdam (Netherlands); WCU Program, Dep. of Chemistry, Pohang Univ. of Science and Techn., Pohang (Korea, Republic of); Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)
2014-01-14
Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ω{sub α} and oscillator strengths f{sub α} for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for the energy of two-electron systems in terms of the natural orbitals and their phases affords in this case an exact phase-including natural orbital functional (PILS), which is non-primitive (contains other than just J and K integrals). In this paper, the extension of the PILS functional to N-electron systems is investigated. With the example of an elementary primitive NO functional (BBC1) it is shown that current density matrix functional theory ground state functionals, which were designed to produce decent approximations to the total energy, fail to deliver a qualitatively correct structure of the (inverse) response function, due to essential deficiencies in the reconstruction of the two-body reduced density matrix (2RDM). We now deduce essential features of an N-electron functional from a wavefunction Ansatz: The extension of the two-electron Löwdin-Shull wavefunction to the N-electron case informs about the phase information. In this paper, applications of this extended Löwdin-Shull (ELS) functional are considered for the simplest case, ELS(1): one (dissociating) two-electron bond in the field of occupied (including core) orbitals. ELS(1) produces high quality ω{sub α}(R) curves along the bond dissociation coordinate R for the molecules LiH, Li{sub 2}, and BH with the two outer valence electrons correlated. All of these results indicate that response properties are much more sensitive to deficiencies in the reconstruction of the 2RDM than the ground state energy, since derivatives of the functional with respect to both the NOs and the occupation numbers need to be accurate.
Milot, Marie-Hélène; Spencer, Steven J; Chan, Vicky; Allington, James P; Klein, Julius; Chou, Cathy; Pearson-Fuhrhop, Kristin; Bobrow, James E; Reinkensmeyer, David J; Cramer, Steven C
2014-01-01
Robotic training can help improve function of a paretic limb following a stroke, but individuals respond differently to the training. A predictor of functional gains might improve the ability to select those individuals more likely to benefit from robot-based therapy. Studies evaluating predictors of functional improvement after a robotic training are scarce. One study has found that white matter tract integrity predicts functional gains following a robotic training of the hand and wrist. Objective. To determine the predictive ability of behavioral and brain measures in order to improve selection of individuals for robotic training. Twenty subjects with chronic stroke participated in an 8-week course of robotic exoskeletal training for the arm. Before training, a clinical evaluation, functional magnetic resonance imaging (fMRI), diffusion tensor imaging, and transcranial magnetic stimulation (TMS) were each measured as predictors. Final functional gain was defined as change in the Box and Block Test (BBT). Measures significant in bivariate analysis were fed into a multivariate linear regression model. Training was associated with an average gain of 6 ± 5 blocks on the BBT (P functional gains. © The Author(s) 2014.
Klaiman, Shachar; Cederbaum, Lorenz S
2014-11-21
Many-body processes inevitably lead to the transition from one many-body wavefunction to another. Due to the complexity of the initial and final states many-body wavefunctions, one often wishes to try and describe such transitions using only a single-particle function. While there are numerous types of orbitals and densities which are commonly used, the question remains which one is optimal and in which sense. Here we present the optimal one and two body functions whose anti-symmetrized product with the initial state yields the maximal overlap with the final state. A definition of the above optimal condition and its rigorous proof are given. The resulting optimal functions shed additional light on the well-known Dyson orbital and reduced transition matrix, demonstrating further their physical meaning as independent functions.
Energy Technology Data Exchange (ETDEWEB)
Filatov, Michael, E-mail: mike.filatov@gmail.com [Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstr. 4, D-53115 Bonn (Germany); Huix-Rotllant, Miquel, E-mail: miquel.huix@gmail.com [Institute of Physical and Theoretical Chemistry, Goethe University Frankfurt, Max-von-Laue-Str. 7, D-60438 Frankfurt am Main (Germany)
2014-07-14
Computational investigation of the longest wavelength excitations in a series of cyanines and linear n-acenes is undertaken with the use of standard spin-conserving linear response time-dependent density functional theory (TD-DFT) as well as its spin-flip variant and a ΔSCF method based on the ensemble DFT. The spin-conserving linear response TD-DFT fails to accurately reproduce the lowest excitation energy in these π-conjugated systems by strongly overestimating the excitation energies of cyanines and underestimating the excitation energies of n-acenes. The spin-flip TD-DFT is capable of correcting the underestimation of excitation energies of n-acenes by bringing in the non-dynamic electron correlation into the ground state; however, it does not fully correct for the overestimation of the excitation energies of cyanines, for which the non-dynamic correlation does not seem to play a role. The ensemble DFT method employed in this work is capable of correcting for the effect of missing non-dynamic correlation in the ground state of n-acenes and for the deficient description of differential correlation effects between the ground and excited states of cyanines and yields the excitation energies of both types of extended π-conjugated systems with the accuracy matching high-level ab initio multireference calculations.
Filatov, Michael; Huix-Rotllant, Miquel
2014-07-01
Computational investigation of the longest wavelength excitations in a series of cyanines and linear n-acenes is undertaken with the use of standard spin-conserving linear response time-dependent density functional theory (TD-DFT) as well as its spin-flip variant and a ΔSCF method based on the ensemble DFT. The spin-conserving linear response TD-DFT fails to accurately reproduce the lowest excitation energy in these π-conjugated systems by strongly overestimating the excitation energies of cyanines and underestimating the excitation energies of n-acenes. The spin-flip TD-DFT is capable of correcting the underestimation of excitation energies of n-acenes by bringing in the non-dynamic electron correlation into the ground state; however, it does not fully correct for the overestimation of the excitation energies of cyanines, for which the non-dynamic correlation does not seem to play a role. The ensemble DFT method employed in this work is capable of correcting for the effect of missing non-dynamic correlation in the ground state of n-acenes and for the deficient description of differential correlation effects between the ground and excited states of cyanines and yields the excitation energies of both types of extended π-conjugated systems with the accuracy matching high-level ab initio multireference calculations.
Filatov, Michael; Huix-Rotllant, Miquel
2014-07-14
Computational investigation of the longest wavelength excitations in a series of cyanines and linear n-acenes is undertaken with the use of standard spin-conserving linear response time-dependent density functional theory (TD-DFT) as well as its spin-flip variant and a ΔSCF method based on the ensemble DFT. The spin-conserving linear response TD-DFT fails to accurately reproduce the lowest excitation energy in these π-conjugated systems by strongly overestimating the excitation energies of cyanines and underestimating the excitation energies of n-acenes. The spin-flip TD-DFT is capable of correcting the underestimation of excitation energies of n-acenes by bringing in the non-dynamic electron correlation into the ground state; however, it does not fully correct for the overestimation of the excitation energies of cyanines, for which the non-dynamic correlation does not seem to play a role. The ensemble DFT method employed in this work is capable of correcting for the effect of missing non-dynamic correlation in the ground state of n-acenes and for the deficient description of differential correlation effects between the ground and excited states of cyanines and yields the excitation energies of both types of extended π-conjugated systems with the accuracy matching high-level ab initio multireference calculations.
Energy Technology Data Exchange (ETDEWEB)
Silverstein, Daniel W.; Govind, Niranjan; van Dam, Hubertus J. J.; Jensen, Lasse
2013-12-10
A parallel implementation of analytical time-dependent density functional theory gradients is presented for the quantum chemistry program NWChem. The implementation is based on the Lagrangian approach developed by Furche and Ahlrichs. To validate our implementation, we first calculate the Stokes shifts for a range of organic dye molecules using a diverse set of exchange-correlation functionals (traditional density functionals, global hybrids, and range-separated hybrids) followed by simulations of the one-photon absorption and resonance Raman scattering spectrum of the phenoxyl radical, the well-studied dye molecule rhodamine 6G, and a molecular host–guest complex (TTFcCBPQT^{4+}). The study of organic dye molecules illustrates that B3LYP and CAM-B3LYP generally give the best agreement with experimentally determined Stokes shifts unless the excited state is a charge transfer state. Absorption, resonance Raman, and fluorescence simulations for the phenoxyl radical indicate that explicit solvation may be required for accurate characterization. For the host–guest complex and rhodamine 6G, it is demonstrated that absorption spectra can be simulated in good agreement with experimental data for most exchange-correlation functionals. Finally, however, because one-photon absorption spectra generally lack well-resolved vibrational features, resonance Raman simulations are necessary to evaluate the accuracy of the exchange-correlation functional for describing a potential energy surface.
Energy Technology Data Exchange (ETDEWEB)
Buecking, N.
2007-11-05
In this work a new theoretical formalism is introduced in order to simulate the phononinduced relaxation of a non-equilibrium distribution to equilibrium at a semiconductor surface numerically. The non-equilibrium distribution is effected by an optical excitation. The approach in this thesis is to link two conventional, but approved methods to a new, more global description: while semiconductor surfaces can be investigated accurately by density-functional theory, the dynamical processes in semiconductor heterostructures are successfully described by density matrix theory. In this work, the parameters for density-matrix theory are determined from the results of density-functional calculations. This work is organized in two parts. In Part I, the general fundamentals of the theory are elaborated, covering the fundamentals of canonical quantizations as well as the theory of density-functional and density-matrix theory in 2{sup nd} order Born approximation. While the formalism of density functional theory for structure investigation has been established for a long time and many different codes exist, the requirements for density matrix formalism concerning the geometry and the number of implemented bands exceed the usual possibilities of the existing code in this field. A special attention is therefore attributed to the development of extensions to existing formulations of this theory, where geometrical and fundamental symmetries of the structure and the equations are used. In Part II, the newly developed formalism is applied to a silicon (001)surface in a 2 x 1 reconstruction. As first step, density-functional calculations using the LDA functional are completed, from which the Kohn-Sham-wave functions and eigenvalues are used to calculate interaction matrix elements for the electron-phonon-coupling an the optical excitation. These matrix elements are determined for the optical transitions from valence to conduction bands and for electron-phonon processes inside the
Crystal field excitations in the cubic compound Ce{sub 3}Rh{sub 4}Sn{sub 13}
Energy Technology Data Exchange (ETDEWEB)
Adroja, D.T. [ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 0QX (United Kingdom)], E-mail: d.t.adroja@rl.ac.uk; Strydom, A.M. [Department of Physics APK, University of Johannesburg (South Africa); Murani, A.P. [Institut Laue Langevin, F-38042 Grenoble Cedex (France); Kockelmann, W.A. [ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 0QX (United Kingdom); Fraile, A. [Laboratorio de Magnetismo, Dpto de Fisica de Materia Condensada and Instituto de Ciencia de Materiales de Aragon, Universidad de Zaragoza, 50009 Zaragoza (Spain)
2008-04-01
The recent heat capacity measurements of Ce{sub 3}Rh{sub 4}Sn{sub 13} have revealed a broad peak at 1 K with an entropy of 3R ln(2) per f.u., but no clear sign of any magnetic ordering down to 100 mK. In order to understand this anomalous heat capacity behaviour of Ce{sub 3}Rh{sub 4}Sn{sub 13}, we have carried out low- and high-energy inelastic neutron scattering measurements. Our high-energy studies reveal two well-resolved crystal field (CF) excitations at {approx}9 meV and 38 meV. The observation of two CF excitations in the cubic structure of Ce{sub 3}Rh{sub 4}Sn{sub 13} could be explained on the basis of tetragonal point symmetry of the Ce ions. Interestingly, the low-energy measurements apparently show, or are best described by, a quasi-elastic peak and an inelastic peak at {approx}0.2 meV at 1.5 K, both of Lorentzian shape. We attribute the low-energy peak to Zeeman splitting of the ground state doublet, in the presence of short range magnetic ordering. Further, the low-energy peak explains the observed anomaly in the heat capacity.
Gritsenko, Oleg V; Baerends, Evert Jan
2009-06-14
Time-dependent density functional (response) theory (TDDF(R)T) is applied almost exclusively in its adiabatic approximation (ATDDFT), which is restricted to predominantly single electronic excitations and neglects additional roots of the TDDFT eigenvalue problem stemming from the interaction between single and double excitations. We incorporate the effect of the latter interaction into a non-adiabatic frequency-dependent and spatially non-local Hartree-exchange-correlation (Hxc) kernel fCEDAHxc (r1, r2, omega), the explicit analytical expression of which is derived for interacting single and double excitations well separated from the other excitations, within the common energy denominator approximation (CEDA) for the Kohn-Sham (KS) and interacting density response functions, chis and chi, respectively. The kernel fCEDAHxc (r1, r2, omega) obtained from the direct analytical inverse of chiCEDAs and chiCEDA is a sum of the delta-function and non-local orbital-dependent spatial terms with frequency-dependent factors, with which fCEDAHxc acquires a modulated quadratic dependence on omega. The effective incorporation in fCEDAHxc of the complete manifold of excited states (through the delta function term) represents an extension of the kernel reported by Maitra, Zhang, Cave, and Burke [J. Chem. Phys., 2004, 120, 5932]. In the TDDFT eigenvalue equations considered in the diagonal approximation, fCEDAHxc generates two excitation energies omegaq and omegaq+1, which both correspond to the same single KS excitation omegasq, thus producing the effect of the single-double excitation interaction.
Zheng, X; Lee, CW; Li, YL; Fang, WH; Phillips, DL
2001-01-01
Two polyhalomethanes that contain bromine and chlorine atoms (CHBr 2Cl and CCl 2Br) were studied. Transient resonance Raman spectra were obtained for the photoproducts produced after ultraviolet excitation of CHBr 2Cl and CCl 3Br in room temperature solutions and density functional theory calculations for species proposed to be products of the photodissociation reactions in the solution phase. It was found that the iso-CHBrCl-Br and iso-CHClBr-Br species are formed following ultraviolet excit...
Indian Academy of Sciences (India)
Suparne Sodaye; B S Tomar; A Goswami
2006-06-01
Excitation functions of reaction products formed in 16O+66Zn and 37Cl + 45Sc systems, leading to the same compound nucleus, 82Sr, were measured using recoilcatcher technique and off-line -ray spectrometry. The contribution of non-compound processes like transfer and incomplete fusion (ICF) reactions to the cross-sections of different evaporation residues were delineated by comparing the experimental data with the predictions of Monte Carlo simulation code PACE2. The results show that non-compound processes become a significant fraction of the total reaction cross-section in 16O+66Zn systems in the beam energy range studied, while 37Cl + 45Sc gives mainly compound nucleus products. The mass asymmetry dependence of the fusion and non-compound cross-sections have been analysed in terms of the static fusion model and sum rule model.
Institute of Scientific and Technical Information of China (English)
Shi De-Heng; Liu Yu-Fang; Sun Jin-Feng; Zhu Zun-Lùe; Yang Xiang-Dong
2006-01-01
The reasonable dissociation limit of the second excited singlet state B1П of 7LiH molecule is obtained. The obtained over the internuclear distance ranging from about 0.10 nm to 0.54 nm, and has a least-square fit to the analytic compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition.comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more theories.
Gul, K.
2004-09-01
Calculation for the excitation function of 0.136-MeV ( 2+ ) isomeric state in 92Nb has been carried out using Hauser-Feshbach and pre-equilibrium nuclear reaction models in 10 20 MeV energy range. A satisfactory agreement between the calculation and measurements requires the suppression of contribution from the negative-parity doublet consisting of the 0.226-MeV ( 2- ) and 0.390-MeV ( 3- ) states in 92Nb . This can be explained on the basis of highly retarded gamma transitions of higher energy states to the negative-parity doublet on account of its different shell model configuration compared to the shell model configuration of positive-parity states.
Krishtal, Alisa; Sinha, Debalina; Genova, Alessandro; Pavanello, Michele
2015-05-01
Subsystem density-functional theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to the computation of condensed phase systems, their excited states, and the evaluation of many-body interactions between the subsystems. As subsystem DFT is in principle an exact theory, any advance in this field can have a dual role. One is the possible applicability of a resulting method in practical calculations. The other is the possibility of shedding light on some quantum-mechanical phenomenon which is more easily treated by subdividing a supersystem into subsystems. An example of the latter is many-body interactions. In the discussion, we present some recent work from our research group as well as some new results, casting them in the current state-of-the-art in this review as comprehensively as possible.
Rendell, Alistair P.; Lee, Timothy J.
1991-01-01
The analytic energy gradient for the single and double excitation coupled-cluster (CCSD) wave function has been reformulated and implemented in a new set of programs. The reformulated set of gradient equations have a smaller computational cost than any previously published. The iterative solution of the linear equations and the construction of the effective density matrices are fully vectorized, being based on matrix multiplications. The new method has been used to investigate the Cl2O2 molecule, which has recently been postulated as an important intermediate in the destruction of ozone in the stratosphere. In addition to reporting computational timings, the CCSD equilibrium geometries, harmonic vibrational frequencies, infrared intensities, and relative energetics of three isomers of Cl2O2 are presented.
Gupta, S; Musthafa, M M; Bhardwaj, H D; Prasadl, R
2000-01-01
This experiment has been done with a view to studying complete and incomplete fusion in heavy-ion-induced reactions. Excitation functions for several reactions induced by /sup 12/C/sup 5+/ ions on /sup 165/Ho at incident energies from 55 to 80 MeV have been measured using the activation technique. The analysis of the data has been done using the codes ALICE-91 and CASCADE. The parameter F/sub theta /, the ratio of actual moment of inertia to the rigid-body value, has been found to play an important role in the calculations done by the code CASCADE. Significant contributions from both the complete and the incomplete fusion channels have been observed. Further, in the case of the reaction (C, p3n) considerable contribution from the decay of higher charge isobar precursor has been observed. (23 refs).
Mazur, Grzegorz; Włodarczyk, Radosław
2009-04-15
Dressed Time-Dependent Density Functional Theory (Maitra et al., J Chem Phys 2004, 120, 5932) is applied to selected linear polyenes. Limits of validity of the approximation are briefly discussed. The implementation strategy is described. Results for the 2(1)B(u) and 2(1)A(g) states of selected linear polyenes are presented and compared with accessible experimental and theoretical results.
Energy Technology Data Exchange (ETDEWEB)
Brown-Xu, Samantha E.; Kelley, Matthew S. J.; Fransted, Kelly A.; Chakraborty, Arnab; Schatz, George C.; Castellano, Felix N.; Chen, Lin X.
2016-02-04
The influence of molecular structure on excited state properties and dynamics of a series of cyclometalated platinum dimers was investigated through a combined experimental and theoretical approach using femtosecond transient absorption (fs TA) spectroscopy and density functional theory (DFT) calculations. The molecules have the general formula [Pt(ppy)(µ-R2pz)]2 where ppy = 2-phenylpyridine, pz = pyrazolate and R = H, Me, Ph, or tBu, and are strongly photoluminescent at room temperature. The distance between the platinum centers in this A frame geometry can be varied depending on the steric bulk of the bridging pyrazolate ligands that exert structural constraints and compress the Pt-Pt distance. At large Pt-Pt distances there is little interaction between the subunits and the chromophore behaves similar to a monomer with excited states described as mixtures of ligand-centered and metal-to-ligand charge transfer (LC/MLCT) transitions. When the Pt(II) centers are brought closer together with bulky bridging ligands, they interact through their orbitals and the S1 and T1 states are best characterized as metal metal to ligand charge transfer (MMLCT) in character. The results of the fs TA experiments reveal that intersystem crossing (ISC) occurs on ultrafast timescales (τS1 < 200 fs) while there are two relaxation processes occurring within the triplet manifold, τ1 = 0.5 – 3.2 ps and τ2 = 20 – 70 ps; the longer time constants correspond to the presence of bulkier bridging ligands. DFT calculations illustrate that the Pt-Pt distances further contract in the T1 3MMLCT states, therefore slower relaxation may be related to a larger structural reorganization. Subsequent investigations using faster time resolution are planned to measure the ISC process as well as to identify any potential coherent interaction(s) between the platinum centers that may occur.
Directory of Open Access Journals (Sweden)
Jean Laurens
Full Text Available The granular layer is the input layer of the cerebellar cortex. It receives information through mossy fibers, which contact local granular layer interneurons (GLIs and granular layer output neurons (granule cells. GLIs provide one of the first signal processing stages in the cerebellar cortex by exciting or inhibiting granule cells. Despite the importance of this early processing stage for later cerebellar computations, the responses of GLIs and the functional connections of mossy fibers with GLIs in awake animals are poorly understood. Here, we recorded GLIs and mossy fibers in the macaque ventral-paraflocculus (VPFL during oculomotor tasks, providing the first full inventory of GLI responses in the VPFL of awake primates. We found that while mossy fiber responses are characterized by a linear monotonic relationship between firing rate and eye position, GLIs show complex response profiles characterized by "eye position fields" and single or double directional tunings. For the majority of GLIs, prominent features of their responses can be explained by assuming that a single GLI receives inputs from mossy fibers with similar or opposite directional preferences, and that these mossy fiber inputs influence GLI discharge through net excitatory or inhibitory pathways. Importantly, GLIs receiving mossy fiber inputs through these putative excitatory and inhibitory pathways show different firing properties, suggesting that they indeed correspond to two distinct classes of interneurons. We propose a new interpretation of the information flow through the cerebellar cortex granular layer, in which mossy fiber input patterns drive the responses of GLIs not only through excitatory but also through net inhibitory pathways, and that excited and inhibited GLIs can be identified based on their responses and their intrinsic properties.
Energy Technology Data Exchange (ETDEWEB)
Josset, M.
1996-09-06
The aim of this study is to measure the angular momentum transferred to the target-like product, in the Kr + U reaction at 35 A.MeV, as a function of the excitation energy. The measured neutron multiplicity, as seen by the detector ORION, was used as the basic event selection criterion. This multiplicity also allows an estimation of the excitation energy transferred to the target-like product on an event by event basis. The study of the behaviour of the projectile-like component allows one to characterize two-body mechanisms, which are associated with a large energy dissipation for less peripheral collisions. The spin transferred to the target-like component is deduced from the out-plane angular distributions of the fission fragments. The study of the angular correlation between these fission fragments confirms that the dominant mechanism is essentially a two-body process. We show that the angular momentum values obtained, as a function of the excitation energy of the target-like product, have little dependence on the time taken for the nucleus to reach the saddle point. We observe a constant increase in the target-like component`s spin, varying from 15{Dirac_h} to 60{Dirac_h}, as the excitation energy increases from roughly 8 to 400 MeV. For the higher excitation energies the spin does not increase. This behaviour reflects the vanishing binary fission mechanism at high angular momenta. (author). 81 refs.
Osipenko, M; Taylor, S; Morand, L; Mutchler, G S; Schumacher, R A; Todor, L; Adams, G; Anciant, E; Anghinolfi, M; Asavapibhop, B; Audit, G; Auger, T; Avakian, H; Bagdasaryan, H; Ball, J P; Barrow, S; Battaglieri, M; Beard, K; Bektasoglu, M; Bellis, M; Berman, Barry L; Bianchi, N; Biselli, A S; Boiarinov, S; Bonner, B E; Bouchigny, S; Bradford, R; Branford, D; Briscoe, W J; Brooks, W K; Burkert, V D; Butuceanu, C; Calarco, J R; Carman, D S; Carnahan, B; Cetina, C; Ciciani, L; Cole, P L; Coleman, A; Cords, D; Corvisiero, P; Crabb, D; Crannell, H; Cummings, J P; De Sanctis, E; De Vita, R; Degtyarenko, P V; Denizli, H; Dennis, L; Dharmawardane, K V; Dhuga, K S; Djalali, C; Dodge, G E; Doughty, D C; Dragovitsch, P; Dugger, M; Dytman, S; Eckhause, M; Egiyan, H; Egiyan, K S; Elouadrhiri, L; Empl, A; Eugenio, P; Fatemi, R; Feuerbach, R J; Ficenec, J; Forest, T A; Funsten, H; Gaff, S J; Gai, M; Gavalian, G; Gilad, S; Gilfoyle, G P; Giovanetti, K L; Girard, P; Gordon, C I O; Griffioen, K; Guidal, M; Guillo, M R; Guo, L; Gyurjyan, V; Hadjidakis, C; Hakobyan, R S; Hardie, J; Heddle, D; Heimberg, P; Hersman, F W; Hicks, K; Hicks, R S; Holtrop, M; Hu, J; Hyde-Wright, C E; Ilieva, Y; Ito, M M; Jenkins, D; Joo, K; Kelley, J H; Khandaker, M; Kim, K Y; Kim, K; Kim, W; Klein, A; Klein, F J; Klimenko, A V; Klusman, M; Kossov, M; Kramer, L H; Kuang, Y; Kuhn, S E; Lachniet, J; Laget, J M; Lawrence, D; Ji Li; Lukashin, K; Manak, J J; Marchand, C; McAleer, S; McCarthy, J; Mecking, B A; Mehrabyan, S S; Melone, J J; Mestayer, M D; Meyer, C A; Mikhailov, K; Minehart, R C; Mirazita, M; Miskimen, R; Morrow, S A; Muccifora, V; Müller, J; Napolitano, J; Nasseripour, R; Nelson, S O; Niccolai, S; Niculescu, G; Niculescu, I; Niczyporuk, B B; Niyazov, R A; Nozar, M; O'Brien, J T; O'Rielly, G V; Park, K; Pasyuk, E A; Peterson, G; Philips, S A; Pivnyuk, N; Pocanic, D; Pogorelko, O I; Polli, E; Pozdniakov, S; Preedom, B M; Price, J W; Prok, Y; Protopopescu, D; Qin, L M; Quinn, B; Raue, B A; Riccardi, G; Ricco, G; Ripani, M; Ritchie, B G; Ronchetti, F; Rossi, P; Rowntree, D; Rubin, P D; Sabatie, F; Sabourov, K; Salgado, C; Santoro, J P; Sapunenko, V; Serov, V S; Shafi, A; Sharabyan, Yu G; Shaw, J; Simionatto, S; Skabelin, A V; Smith, E S; Smith, L C; Sober, D I; Spraker, M; Stavinsky, A V; Stepanyan, S; Stoler, P; Strakovsky, I I; Strauch, S; Taiuti, M; Tedeschi, D J; Thoma, U; Thompson, R; Tur, C; Ungaro, M; Vineyard, M F; Vlassov, A V; Wang, K; Weinstein, L B; Weisberg, A; Weller, H; Weygand, D P; Whisnant, C S; Wolin, E; Wood, M H; Yegneswaran, A; Yun, J; Zhang, B; Zhao, J; Zhou, Z
2006-01-01
Inclusive electron scattering off the deuteron has been measured to extract the deuteron structure function F2 with the CEBAF Large Acceptance Spectrometer (CLAS) at the Thomas Jefferson National Accelerator Facility. The measurement covers the entire resonance region from the quasi-elastic peak up to the invariant mass of the final-state hadronic system W~2.7 GeV with four-momentum transfers Q2 from 0.4 to 6 (GeV/c)^2. These data are complementary to previous measurements of the proton structure function F2 and cover a similar two-dimensional region of Q2 and Bjorken variable x. Determination of the deuteron F2 over a large x interval including the quasi-elastic peak as a function of Q2, together with the other world data, permit a direct evaluation of the structure function moments for the first time. By fitting the Q2 evolution of these moments with an OPE-based twist expansion we have obtained a separation of the leading twist and higher twist terms. The observed Q2 behaviour of the higher twist contribut...
Institute of Scientific and Technical Information of China (English)
郭伟; 吴东; 吴青
2012-01-01
The adjustment of the excitation control of synchronization plays an important role in increasing stability of the power system. Low frequency oscillations will stay for a long time when the power system were stall or disturbanced, the running of the system was affected seriously. To improve the stability of the power systems running, and based on the discussion of Existing control mode and analysis of Predict function of control(FPC)algorithm and PID algorithm, the performance index of predict function of control algorithm was restructured as PID form. The derivation of PID-type predict function of control algorithm(PIDPFC)was given, and applied on the excitation control of synchronization system. Through the contrast of simulation, The influence of PIDPFC controller parameter tuning on system performance was analyzed in time domain with simulations, the PIDPFC algorithm has advantages.%同步发电机励磁控制对提高电力系统稳定性起着重要的作用.当电力系统发生故障或受到扰动时,容易出现长时间的低频率振荡,严重影响系统的稳定运行.为了提高电力系统运行的稳定性,在讨论励磁控制现有控制方式和分析预测函数控制(PFC)算法和PID算法的基础上,将预测函数控制算法的性能指标构造成PID形式,推导出改进的PID型预测函数控制算法(PIDPFC),并应用于同步发电机励磁系统控制.通过仿真研究对比,在时域内分析了PIDPFC控制器的参数选择对系统控制性能的影响,取得了预期的结果,仿真结果表明了PIDPFC算法的优点.
Excitation system testing in HPP 'Uvac'
Directory of Open Access Journals (Sweden)
Milojčić Nemanja
2011-01-01
Full Text Available The excitation system of hydro unit in HPP 'Uvac' and results of testings of excitation system performed for achieving of unit's mathematical model are presented in this paper. Description of excitation system equipment, parameters of regulators and results obtained after testings are presented. The presented results showed that the regulators are properly adjusted and that the excitation system is completely functional and reliable.
Panigrahi, Suraj Kumar; Mishra, Ashok Kumar
2017-09-01
A combination of broad-band UV radiation (UV A and UV B; 250-400 nm) and a stretched exponential function (StrEF) has been utilised in efforts towards convenient and sensitive detection of fluorescent dissolved organic matter (FDOM). This approach enables accessing the gross fluorescence spectral signature of both protein-like and humic-like components in a single measurement. Commercial FDOM components are excited with the broad-band UV excitation; the variation of spectral profile as a function of varying component ratio is analysed. The underlying fluorescence dynamics and non-linear quenching of amino acid moieties are studied with the StrEF (exp(-V[Q] β )). The complex quenching pattern reflects the inner filter effect (IFE) as well as inter-component interactions. The inter-component interactions are essentially captured through the ‘sphere of action’ and ‘dark complex’ models. The broad-band UV excitation ascertains increased excitation energy, resulting in increased population density in the excited state and thereby resulting in enhanced sensitivity.
Fumanal, Maria; Daniel, Chantal
2016-10-15
The low-lying electronic excited states of [Re(imidazole)(CO)3 (phen)](+) (phen = 1,10-phenanthroline) ranging between 420 nm and 330 nm have been calculated by means of relativistic spin-orbit time-dependent density functional theory (TD-DFT) and wavefunction approaches (state-average-CASSCF/CASPT2). A direct comparison between the theoretical absorption spectra obtained with different methods including SOC and solvent corrections for water points to the difficulties at describing on the same footing the bands generated by metal-to-ligand charge transfer (MLCT), intraligand (IL) transition, and ligand-to-Ligand- charge transfer (LLCT). While TD-DFT and three-roots-state-average CASSCF (10,10) reproduce rather well the lowest broad MLCT band observed in the experimental spectrum between 420 nm and 330 nm, more flexible wavefunctions enlarged either by the number of roots or by the number of active orbitals and electrons destabilize the MLCT states by introducing IL and LLCT character in the lowest part of the absorption spectrum. © 2016 Wiley Periodicals, Inc.
Shkrob, I A; Larsen, R E; Schwartz, B J; Glover, William J.; Larsen, Ross E.; Schwartz, Benjamin J.; Shkrob, Ilya A.
2006-01-01
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were extracted from these simulations and embedded in a matrix of fractional point charges designed to represent the rest of the solvent. Density functional theory and single-excitation configuration interaction methods were then applied to these embedded clusters. The salient feature of these hybrid calculations is significant transfer (ca. 0.18) of the excess electron's charge density into the O 2p orbitals in OH groups forming the solvation cavity. We used the results of these calculations to examine the structure of the molecular orbitals, the density of states, the absorption spectra in the visible and ultraviolet, the hyperfine coupling (hfc) tensors, and the IR and Raman spectra of the e-. The calculated hfc tensors were used to compute the EPR and ESEEM spectra for the ...
Ditrói, F.; Takács, S.; Haba, H.; Komori, Y.; Aikawa, M.; Szűcs, Z.; Saito, M.
2016-10-01
117mSn is one of the radioisotopes can be beneficially produced through alpha particle irradiation. The targets were prepared by deposition of 116Cd metal onto high purity 12 μm thick Cu backing. The average deposited thickness was 21.9 μm. The beam energy was thoroughly measured by Time of Flight (TOF) methods and proved to be 51.2 MeV. For the experiment the well-established stacked foil technique was used. In addition to the Cd targets, Ti foils were also inserted into the stacks for energy and intensity monitoring. The Cu backings were also used for monitoring and as recoil catcher of the reaction products from the cadmium layer. The activities of the irradiated foils were measured with HPGe detector for gamma-ray spectrometry and cross section values were determined. As a result excitation functions for the formation of 117mSn, 117m,gIn, 116mIn, 115mIn and 115m,gCd from enriched 116Cd were deduced and compared with the available literature data and with the results of the nuclear reaction model code calculations EMPIRE 3.2 and TALYS 1.8. Yield curves were also deduced for the measured nuclear reactions and compared with the literature.
Directory of Open Access Journals (Sweden)
M. Yiğit
2017-08-01
Full Text Available In this paper, nuclear data for cross sections of the 64Zn(n,2n63Zn, 64Zn(n,3n62Zn, 64Zn(n,p64Cu, 66Zn(n,2n65Zn, 66Zn(n,p66Cu, 67Zn(n,p67Cu, 68Zn(n,p68Cu, and 68Zn(n,α65Ni reactions were studied for neutron energies up to 40 MeV. In the nuclear model calculations, TALYS 1.6, ALICE/ASH, and EMPIRE 3.2 codes were used. Furthermore, the nuclear data for the (n,2n and (n,p reaction channels were also calculated using various cross-section systematics at energies around 14–15 MeV. The code calculations were analyzed and obtained using the different level densities in the exciton model and the geometry-dependent hybrid model. The results obtained from the excitation function calculations are discussed and compared with literature experimental data, ENDF/B-VII.1, and the TENDL-2015 evaluated data.
Ditrói, F; Haba, H; Komori, Y; Aikawa, M; Szűcs, Z; Saito, M
2016-01-01
$^{117m}$Sn is one of the radioisotopes can be beneficially produced through alpha particle irradiation. The targets were prepared by deposition of $^{116}$Cd metal onto high purity 12 $\\mu$m thick Cu backing. The average deposited thickness was 21.9 $\\mu$m. The beam energy was thoroughly measured by Time of Flight (TOF) methods and proved to be 51.2 MeV. For the experiment the well-established stacked foil technique was used. In addition to the Cd targets, Ti foils were also inserted into the stacks for energy and intensity monitoring. The Cu backings were also used for monitoring and as recoil catcher of the reaction products from the cadmium layer. The activities of the irradiated foils were measured with HPGe detector for gamma-ray spectrometry and cross section values were determined. As a result excitation functions for the formation of $^{117m}$Sn, $^{117m,g}$In, $^{116m}$In, $^{115m}$In and $^{115m,g}$Cd from enriched $^{116}$Cd were deduced and compared with the available literature data and with the...
Directory of Open Access Journals (Sweden)
Shao-Jun Wang
2014-01-01
Full Text Available It had been indicated in the previous studies that acupuncture relieved the excessive excitation of hypothalamic-pituitary-adrenal cortex axis (HPAA function induced by stress stimulation. But the changes in glucocorticoid receptor (GR induced by acupuncture have not been detected clearly. The objective of the study was to observe the impacts of acupuncture on the protein expressions of corticotrophin releasing hormone (CRH, adrenocorticotropic hormone receptor (ACTHR, and GR under the physiological and stress states. The results showed that under the stress state, acupuncture upregulated the protein expression of GR in the hippocampus, hypothalamic paraventricular nucleus (PVN, and pituitary gland, downregulated the protein expression of GR in the adrenal cortex, and obviously reduced the protein expressions of CRH and ACTHR. Under the physiological state, acupuncture promoted GR protein expression in the hippocampus and CRH protein expression in the hippocampus and PVN. The results explained that acupuncture regulated the stress reaction via promoting the combination of glucocorticoids (GC with GR, and GR protein expression. The increase of GR protein expression induced feedback inhibition on the overexpression of CRH and ACTHR, likely decreased GC level, and caused the reduction of GR protein expression in the adrenal cortex.
Wang, Shao-Jun; Zhang, Jiao-Jiao; Qie, Li-Li
2014-01-01
It had been indicated in the previous studies that acupuncture relieved the excessive excitation of hypothalamic-pituitary-adrenal cortex axis (HPAA) function induced by stress stimulation. But the changes in glucocorticoid receptor (GR) induced by acupuncture have not been detected clearly. The objective of the study was to observe the impacts of acupuncture on the protein expressions of corticotrophin releasing hormone (CRH), adrenocorticotropic hormone receptor (ACTHR), and GR under the physiological and stress states. The results showed that under the stress state, acupuncture upregulated the protein expression of GR in the hippocampus, hypothalamic paraventricular nucleus (PVN), and pituitary gland, downregulated the protein expression of GR in the adrenal cortex, and obviously reduced the protein expressions of CRH and ACTHR. Under the physiological state, acupuncture promoted GR protein expression in the hippocampus and CRH protein expression in the hippocampus and PVN. The results explained that acupuncture regulated the stress reaction via promoting the combination of glucocorticoids (GC) with GR, and GR protein expression. The increase of GR protein expression induced feedback inhibition on the overexpression of CRH and ACTHR, likely decreased GC level, and caused the reduction of GR protein expression in the adrenal cortex. PMID:24761151
Directory of Open Access Journals (Sweden)
Tino Stöckel
2015-01-01
Full Text Available Intermittent theta burst stimulation (iTBS has the potential to enhance corticospinal excitability (CSE and subsequent motor learning. However, the effects of iTBS following motor learning are unknown. The purpose of the present study was to explore the effect of iTBS on CSE and performance following motor learning. Therefore twenty-four healthy participants practiced a ballistic motor task for a total of 150 movements. iTBS was subsequently applied to the trained motor cortex (STIM group or the vertex (SHAM group. Performance and CSE were assessed before motor learning and before and after iTBS. Training significantly increased performance and CSE in both groups. In STIM group participants, subsequent iTBS significantly reduced motor performance with smaller reductions in CSE. CSE changes as a result of motor learning were negatively correlated with both the CSE changes and performance changes as a result of iTBS. No significant effects of iTBS were found for SHAM group participants. We conclude that iTBS has the potential to degrade prior motor learning as a function of training-induced CSE changes. That means the expected LTP-like effects of iTBS are reversed following motor learning.
Wang, Shao-Jun; Zhang, Jiao-Jiao; Qie, Li-Li
2014-01-01
It had been indicated in the previous studies that acupuncture relieved the excessive excitation of hypothalamic-pituitary-adrenal cortex axis (HPAA) function induced by stress stimulation. But the changes in glucocorticoid receptor (GR) induced by acupuncture have not been detected clearly. The objective of the study was to observe the impacts of acupuncture on the protein expressions of corticotrophin releasing hormone (CRH), adrenocorticotropic hormone receptor (ACTHR), and GR under the physiological and stress states. The results showed that under the stress state, acupuncture upregulated the protein expression of GR in the hippocampus, hypothalamic paraventricular nucleus (PVN), and pituitary gland, downregulated the protein expression of GR in the adrenal cortex, and obviously reduced the protein expressions of CRH and ACTHR. Under the physiological state, acupuncture promoted GR protein expression in the hippocampus and CRH protein expression in the hippocampus and PVN. The results explained that acupuncture regulated the stress reaction via promoting the combination of glucocorticoids (GC) with GR, and GR protein expression. The increase of GR protein expression induced feedback inhibition on the overexpression of CRH and ACTHR, likely decreased GC level, and caused the reduction of GR protein expression in the adrenal cortex.
Energy Technology Data Exchange (ETDEWEB)
Gao, Li-Na; Liu, Fu-Hu [Shanxi University, Institute of Theoretical Physics, Taiyuan, Shanxi (China); Sun, Yan; Sun, Zhu [Shanxi Datong University, Department of Physics, Datong, Shanxi (China); Lacey, Roy A. [Stony Brook University, Departments of Chemistry and Physics, Stony Brook, NY (United States)
2017-03-15
Experimental results of the rapidity spectra of protons and net-protons (protons minus antiprotons) emitted in gold-gold (Au-Au) and lead-lead (Pb-Pb) collisions, measured by a few collaborations at the alternating gradient synchrotron (AGS), super proton synchrotron (SPS), and relativistic heavy ion collider (RHIC), are described by a three-source distribution. The values of the distribution width σ{sub C} and fraction k{sub C} of the central rapidity region, and the distribution width σ{sub F} and rapidity shift Δy of the forward/backward rapidity regions, are then obtained. The excitation function of σ{sub C} increases generally with increase of the center-of-mass energy per nucleon pair √(s{sub NN}). The excitation function of σ{sub F} shows a saturation at √(s{sub NN}) = 8.8 GeV. The excitation function of k{sub C} shows a minimum at √(s{sub NN}) = 8.8 GeV and a saturation at √(s{sub NN}) ∼ 17 GeV. The excitation function of Δy increases linearly with ln(√(s{sub NN})) in the considered energy range. (orig.)
Excitation of the /sup 16/O (6. 13 MeV) nucleus by. pi. /sup +/ mesons at the 2. 0 GeV/c momentum
Energy Technology Data Exchange (ETDEWEB)
Kirpichnikov, I.V.; Kuznetsov, V.A.; Starostin, A.S. (Gosudarstvennyj Komitet po Ispol' zovaniyu Atomnoj Ehnergii SSSR, Moscow. Inst. Teoreticheskoj i Ehksperimental' noj Fiziki)
1984-12-01
Angular distribution of ..gamma.. radiation with an energy of 6.13 MeV, emitted at the excitation of the 3- level in /sup 16/O nuclei by ..pi../sup +/ mesons with the momentum of 2.0 GeV/c, has been measured. The alignment of the final nucleus is determined, the partial cross sections of the /sup 16/O(..pi.., X)/sup 16/O* (3/sup -/) reaction characterized by the definite spin projection to axis of the incident beam direction are obtained. For small pion scattering angles the results of the measurements are in good agreement with the calculations performed in the framework of the Glauber theory for the quasi-elastic /sup 16/O(..pi.., ..pi..')/sup 16/O*(3/sup -/). However, a considerable part of the excitation cross section (approximately 0.5sigmasub(exc)) is due to the scattering at large angles and can be ascribed to channels with a particle production.
Colonna, Gianpiero; Celiberto, Roberto; Capitelli, Mario; Tennyson, Jonathan
2015-01-01
The formation of the electron energy distribution function in nanosecond atmospheric nitrogen discharges is investigated by means of self-consistent solution of the chemical kinetics and the Boltzmann equation for free electrons. The post-discharge phase is followed to few microseconds. The model is formulated in order to investigate the role of the cross section set, focusing on the vibrational-excitation by electron-impact through resonant channel. Four different cross section sets are considered, one based on internally consistent vibrational-excitation calculations which extend to the whole vibrational ladder, and the others obtained by applying commonly used scaling-laws.
Institute of Scientific and Technical Information of China (English)
刘艳红; 李春文; 王玉振
2009-01-01
Using the Hamiltonian function method, we investigate the excitation control of multi-machine multi-load power systems presented by nonlinear differential algebraic equations. First, the power system is reformulated as a novel Hamiltonian realization structure via pre-feedback state control. Then, based on the dissipative Hamiltonian realization of the system, a decentralized nonlinear excitation control scheme is constructed. The stability of the closed loop system is analyzed as well. The proposed strategy takes advantage of the intrinsic properties especially including the internal power balance of the power system. Simulation illustrates the effectiveness of the control strategy.
Energy Technology Data Exchange (ETDEWEB)
Murphy, M. W. [DESY (Deutsches Elektronen-Synchrotron), FS-PEX, Notkestrasse 85, 22607 Hamburg (Germany); Yiu, Y. M., E-mail: yyiu@uwo.ca; Sham, T. K. [Department of Chemistry, University of Western Ontario, London, ON N6A5B7 (Canada); Ward, M. J. [Cornell High Energy Synchrotron Source (CHESS), Cornell University, Ithaca, NY 14853 (United States); Liu, L. [Institute of Functional Nano and Soft Materials (FUNSOM) and Soochow University-Western University Center for Synchrotron Radiation Research, Soochow University, Suzhou, Jiangsu, 215123 (China); Hu, Y. [Canadian Light Source, University of Saskatchewan, Saskatoon, SK S7N2V3 (Canada); Zapien, J. A. [Center Of Super-Diamond and Advanced Films (COSDAF) and Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR (China); Liu, Yingkai [Institute of Physics and Electronic Information, Yunnan Normal University, Kunming, Yunnan, 650500 (China)
2014-11-21
The electronic structure and optical properties of a series of iso-electronic and iso-structural CdS{sub x}Se{sub 1−x} solid solution nanostructures have been investigated using X-ray absorption near edge structure, extended X-ray absorption fine structure, and X-ray excited optical luminescence at various absorption edges of Cd, S, and Se. It is found that the system exhibits compositions, with variable local structure in-between that of CdS and CdSe accompanied by tunable optical band gap between that of CdS and CdSe. Theoretical calculation using density functional theory has been carried out to elucidate the observations. It is also found that luminescence induced by X-ray excitation shows new optical channels not observed previously with laser excitation. The implications of these observations are discussed.
RESONANT CAVITY EXCITATION SYSTEM
Baker, W.R.; Kerns, Q.A.; Riedel, J.
1959-01-13
An apparatus is presented for exciting a cavity resonator with a minimum of difficulty and, more specifically describes a sub-exciter and an amplifier type pre-exciter for the high-frequency cxcitation of large cavities. Instead of applying full voltage to the main oscillator, a sub-excitation voltage is initially used to establish a base level of oscillation in the cavity. A portion of the cavity encrgy is coupled to the input of the pre-exciter where it is amplified and fed back into the cavity when the pre-exciter is energized. After the voltage in the cavity resonator has reached maximum value under excitation by the pre-exciter, full voltage is applied to the oscillator and the pre-exciter is tunned off. The cavity is then excited to the maximum high voltage value of radio frequency by the oscillator.
Simsic, P. L.
1974-01-01
Excitation of neutral atoms by inelastic scattering of incident electrons in gaseous nebulae were investigated using Slater Wave functions to describe the initial and final states of the atom. Total cross sections using the Born Approximation are calculated for: Li(2s yields 2p), Na(3s yields 4p), k(4s yields 4p). The intensity of emitted radiation from gaseous nebulae is also calculated, and Maxwell distribution is employed to average the kinetic energy of electrons.
Probabilistic excitation of plasma transitions
Energy Technology Data Exchange (ETDEWEB)
Itoh, Sanae; Toda, Shinichiro; Yagi, Masatoshi [Kyushu Univ., Kasuga, Fukuoka (Japan). Research Inst. for Applied Mechanics; Itoh, Kimitaka; Fukuyama, Atsushi
1998-12-01
Statistical property of an excitation of plasma transition is analyzed, which takes place in a strongly turbulent state. Transition characteristics which have been studied in a deterministic picture are re-examined. Model equations of transition, with a hysteresis nature in flux-gradient relation in the presence of strong self-noise, are solved and the dynamics of plasma gradient and turbulent-driven flux is studied. The excitation probability is shown to be fairly large well below the conventional critical condition. Probability distribution function, as a function of the gradient, for an onset of the transition is obtained both for power law noise. (author)
Xu, Jiansong; Calhoun, Vince D.; Worhunsky, Patrick D.; Xiang, Hui; Li, Jian; Wall, John T.; Pearlson, Godfrey D.; Potenza, Marc N.
2015-01-01
Functional magnetic resonance imaging (fMRI) studies traditionally use general linear model-based analysis (GLM-BA) and regularly report task-related activation, deactivation, or no change in activation in separate brain regions. However, several recent fMRI studies using spatial independent component analysis (sICA) find extensive overlap of functional networks (FNs), each exhibiting different task-related modulation (e.g., activation vs. deactivation), different from the dominant findings of GLM-BA. This study used sICA to assess overlap of FNs extracted from four datasets, each related to a different cognitive task. FNs extracted from each dataset overlapped with each other extensively across most or all brain regions and showed task-related concurrent increases, decreases, or no changes in activity. These findings indicate that neural substrates showing task-related concurrent but different modulations in activity intermix with each other and distribute across most of the brain. Furthermore, spatial correlation analyses found that most FNs were highly consistent in spatial patterns across different datasets. This finding indicates that these FNs probably reflect large-scale patterns of task-related brain activity. We hypothesize that FN overlaps as revealed by sICA might relate to functional heterogeneity, balanced excitation and inhibition, and population sparseness of neuron activity, three fundamental properties of the brain. These possibilities deserve further investigation. PMID:25714362
Xu, Jiansong; Calhoun, Vince D; Worhunsky, Patrick D; Xiang, Hui; Li, Jian; Wall, John T; Pearlson, Godfrey D; Potenza, Marc N
2015-01-01
Functional magnetic resonance imaging (fMRI) studies traditionally use general linear model-based analysis (GLM-BA) and regularly report task-related activation, deactivation, or no change in activation in separate brain regions. However, several recent fMRI studies using spatial independent component analysis (sICA) find extensive overlap of functional networks (FNs), each exhibiting different task-related modulation (e.g., activation vs. deactivation), different from the dominant findings of GLM-BA. This study used sICA to assess overlap of FNs extracted from four datasets, each related to a different cognitive task. FNs extracted from each dataset overlapped with each other extensively across most or all brain regions and showed task-related concurrent increases, decreases, or no changes in activity. These findings indicate that neural substrates showing task-related concurrent but different modulations in activity intermix with each other and distribute across most of the brain. Furthermore, spatial correlation analyses found that most FNs were highly consistent in spatial patterns across different datasets. This finding indicates that these FNs probably reflect large-scale patterns of task-related brain activity. We hypothesize that FN overlaps as revealed by sICA might relate to functional heterogeneity, balanced excitation and inhibition, and population sparseness of neuron activity, three fundamental properties of the brain. These possibilities deserve further investigation.
Shkrob, Ilya A; Glover, William J; Larsen, Ross E; Schwartz, Benjamin J
2007-06-21
Adiabatic mixed quantum/classical (MQC) molecular dynamics (MD) simulations were used to generate snapshots of the hydrated electron in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the hydrated electron were extracted from the MQC MD simulations and embedded in a roughly 18 Ax18 Ax18 A matrix of fractional point charges designed to represent the rest of the solvent. Density functional theory (DFT) with the Becke-Lee-Yang-Parr functional and single-excitation configuration interaction (CIS) methods were then applied to these embedded clusters. The salient feature of these hybrid DFT(CIS)/MQC MD calculations is significant transfer (approximately 18%) of the excess electron's charge density into the 2p orbitals of oxygen atoms in OH groups forming the solvation cavity. We used the results of these calculations to examine the structure of the singly occupied and the lower unoccupied molecular orbitals, the density of states, the absorption spectra in the visible and ultraviolet, the hyperfine coupling (hfcc) tensors, and the infrared (IR) and Raman spectra of these embedded water cluster anions. The calculated hfcc tensors were used to compute electron paramagnetic resonance (EPR) and electron spin echo envelope modulation (ESEEM) spectra for the hydrated electron that compared favorably to the experimental spectra of trapped electrons in alkaline ice. The calculated vibrational spectra of the hydrated electron are consistent with the red-shifted bending and stretching frequencies observed in resonance Raman experiments. In addition to reproducing the visible/near IR absorption spectrum, the hybrid DFT model also accounts for the hydrated electron's 190-nm absorption band in the ultraviolet. Thus, our study suggests that to explain several important experimentally observed properties of the hydrated electron, many-electron effects must be accounted for: one-electron models that do not allow for mixing of the excess
Energy Technology Data Exchange (ETDEWEB)
Shkrob, I. A.; Glover, W. J.; Larsen, R. E.; Schwartz, B. J.; Chemistry; Univ. of California at Los Angeles
2007-06-21
Adiabatic mixed quantum/classical (MQC) molecular dynamics (MD) simulations were used to generate snapshots of the hydrated electron in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the hydrated electron were extracted from the MQC MD simulations and embedded in a roughly 18 Angstrom x 18 Angstrom x 18 Angstrom matrix of fractional point charges designed to represent the rest of the solvent. Density functional theory (DFT) with the Becke-Lee-Yang-Parr functional and single-excitation configuration interaction (CIS) methods were then applied to these embedded clusters. The salient feature of these hybrid DFT(CIS)/MQC MD calculations is significant transfer ({approx}18%) of the excess electron's charge density into the 2p orbitals of oxygen atoms in OH groups forming the solvation cavity. We used the results of these calculations to examine the structure of the singly occupied and the lower unoccupied molecular orbitals, the density of states, the absorption spectra in the visible and ultraviolet, the hyperfine coupling (hfcc) tensors, and the infrared (IR) and Raman spectra of these embedded water cluster anions. The calculated hfcc tensors were used to compute electron paramagnetic resonance (EPR) and electron spin echo envelope modulation (ESEEM) spectra for the hydrated electron that compared favorably to the experimental spectra of trapped electrons in alkaline ice. The calculated vibrational spectra of the hydrated electron are consistent with the red-shifted bending and stretching frequencies observed in resonance Raman experiments. In addition to reproducing the visible/near IR absorption spectrum, the hybrid DFT model also accounts for the hydrated electron's 190-nm absorption band in the ultraviolet. Thus, our study suggests that to explain several important experimentally observed properties of the hydrated electron, many-electron effects must be accounted for: one-electron models that do not
Jose, Linta; Seth, Michael; Ziegler, Tom
2012-02-23
We have applied time dependent density functional theory to study excited state structures of the tetroxo d(0) transition metal complexes MnO(4)(-), TcO(4)(-), RuO(4), and OsO(4). The excited state geometry optimization was based on a newly implemented scheme [Seth et al. Theor. Chem. Acc. 2011, 129, 331]. The first excited state has a C(3v) geometry for all investigated complexes and is due to a "charge transfer" transition from the oxygen based HOMO to the metal based LUMO. The second excited state can uniformly be characterized by "charge transfer" from the oxygen HOMO-1 to the metal LUMO with a D(2d) geometry for TcO(4)(-), RuO(4), and OsO(4) and two C(2v) geometries for MnO(4)(-). It is finally found that the third excited state of MnO(4)(-) representing the HOMO to metal based LUMO+1 orbital transition has a D(2d) geometry. On the basis of the calculated excited state structures and vibrational modes, the Franck-Condon method was used to simulate the vibronic structure of the absorption spectra for the tetroxo d(0) transition metal complexes. The Franck-Condon scheme seems to reproduce the salient features of the experimental spectra as well as the simulated vibronic structure for MnO(4)(-) generated from an alternative scheme [Neugebauer J. J. Phys. Chem. A 2005, 109, 1168] that does not apply the Franck-Condon approximation.
a simple a simple excitation control excitation control excitation ...
African Journals Online (AJOL)
eobe
brushes for low power generators or brushless for high-power ... produce the primary dc fluxes are usually placed on the ... motor and the study was extended to over-excitation schemes ... automatic voltage controller (AVR) around this range.
Energy Technology Data Exchange (ETDEWEB)
Tarkanyi, F. [Institute of Nuclear Research of the Hungarian Academy of Sciences (ATOMKI), 4026 Debrecen, Bem ter 18/c (Hungary); Hermanne, A. [Vrije Universiteit Brussel (VUB), 1090 Brussels (Belgium); Takacs, S.; Ditroi, F. [Institute of Nuclear Research of the Hungarian Academy of Sciences (ATOMKI), 4026 Debrecen, Bem ter 18/c (Hungary); Kiraly, B. [Institute of Nuclear Research of the Hungarian Academy of Sciences (ATOMKI), 4026 Debrecen, Bem ter 18/c (Hungary)], E-mail: kiralyb@atomki.hu; Yamazaki, H.; Baba, M.; Mohammadi, A. [Cyclotron and Radioisotope Center (CYRIC), Tohoku University, Sendai 980-8578 (Japan); Ignatyuk, A.V. [Institute of Physics and Power Engineering (IPPE), Obninsk 249020 (Russian Federation)
2010-01-15
Cross sections for production of the therapeutic radioisotope {sup 131}Cs via the {sup 133}Cs(p,3n){sup 131}Ba{yields}{sup 131}Cs route were investigated at cyclotrons. Excitation functions of the {sup 133}Cs(p,x){sup 133m,133mg,131mg,129g,129m,128}Ba, {sup 132,129cum,127cum}Cs and {sup 129m(ind),127cum,125cum}Xe nuclear reactions were measured up to 70 MeV proton energy. The experimental data were compared to the results of model calculations performed by means of ALICE-IPPE, EMPIRE-II and TALYS computer codes. Good overall agreement was observed. On the basis of the measured excitation functions integral yields were deduced. Charged particle production routes of {sup 131}Cs are discussed.
Pietanza, L. D.; Colonna, G.; D'Ammando, G.; Capitelli, M.
2017-01-01
A time-dependent self-consistent model based on the coupling of the Boltzmann equation for the electron energy distribution function (EEDF) with the non-equilibrium vibrational kinetics of the asymmetric mode, as well as a simplified global model, have been implemented for a pure CO2 plasma. The simplified time-dependent global model takes into account dissociation and ionization as well as the reverse of these processes. It also takes into account the excitation/de-excitation of an electronic excited state at 10.5 eV. The model has been applied to describe the discharge and post-discharge conditions typically met in an atmospheric-pressure dielectric barrier discharge (DBD) and in a moderate-pressure microwave discharge. The reported results show the strong coupling between the excited state and the electron energy distribution kinetics due to superelastic (vibrational and electronic) collisions. Moreover, the dissociation rate from a pure vibrational mechanism can become competitive with the corresponding rate from the direct electron impact mechanism at high values of vibrational temperature.
Zeng, Qiao; Liu, Jie; Liang, WanZhen
2014-05-14
This work extends our previous works [J. Liu and W. Z. Liang, J. Chem. Phys. 135, 014113 (2011); J. Liu and W. Z. Liang, J. Chem. Phys. 135, 184111 (2011)] on analytical excited-state energy Hessian within the framework of time-dependent density functional theory (TDDFT) to couple with molecular mechanics (MM). The formalism, implementation, and applications of analytical first and second energy derivatives of TDDFT/MM excited state with respect to the nuclear and electric perturbations are presented. Their performances are demonstrated by the calculations of adiabatic excitation energies, and excited-state geometries, harmonic vibrational frequencies, and infrared intensities for a number of benchmark systems. The consistent results with the full quantum mechanical method and other hybrid theoretical methods indicate the reliability of the current numerical implementation of developed algorithms. The computational accuracy and efficiency of the current analytical approach are also checked and the computational efficient strategies are suggested to speed up the calculations of complex systems with many MM degrees of freedom. Finally, we apply the current analytical approach in TDDFT/MM to a realistic system, a red fluorescent protein chromophore together with part of its nearby protein matrix. The calculated results indicate that the rearrangement of the hydrogen bond interactions between the chromophore and the protein matrix is responsible for the large Stokes shift.
Desmedt, A; Garcia, R; Jaffard, R
1998-01-01
Recent data obtained using a classic fear conditioning paradigm showed a dissociation between the retention of associations relative to contextual information (dependent on the hippocampal formation) and the retention of elemental associations (dependent on the amygdala). Furthermore, it was reported that conditioned emotional responses (CERs) could be dissociated from the recollection of the learning experience (declarative memory) in humans and from modifications of the hippocampal-septal excitability in animals. Our aim was to determine whether these two systems ("behavioral expression" system and "factual memory" system) interact by examining the consequences of amygdalar lesions (1) on the modifications of hippocampal-septal excitability and (2) on the behavioral expression of fear (freezing) resulting from an aversive conditioning during reexposure to conditional stimuli (CSs). During conditioning, to modulate the predictive nature of the context and of a discrete stimulus (tone) on the unconditional stimulus (US) occurrence, the phasic discrete CS was paired with the US or randomly distributed with regard to the US. After the lesion, the CER was dramatically reduced during reexposure to the CSs, whatever the type of acquisition. However, the changes in hippocampal-septal excitability persisted but were altered. For controls, a decrease in septal excitability was observed during reexposure to the conditioning context only for the "unpaired group" (predictive context case). Conversely, among lesioned subjects this decrease was observed in the "paired group" (predictive discrete CS case), whereas this decrease was significantly reduced in the unpaired group with respect to the matched control group. The amplitude and the direction of these modifications suggest a differential modulation of hippocampal-septal excitability by the amygdala to amplify the contribution of the more predictive association signaling the occurrence of the aversive event.
DEFF Research Database (Denmark)
Hedegård, Erik D.; Jensen, Hans Jørgen Aagaard; Knecht, Stefan;
2013-01-01
formulation of multi-determinantal TD-DFT schemes where excitation classes, which are absent in conventional TD-DFT spectra (like for example double excitations), can be addressed. This paper investigates the combination of both the long-range Multi-Configuration Self-Consistent Field (MCSCF) and Second Order...... TD-MC-srDFT and performs slightly better against the reference data for this small subset. Beyond the proof-of-principle calculations comprising the first part of this contribution, we additionally studied the low-lying singlet excited states (S1 and S2) of the retinal chromophore. The chromophore...... displays multireference character in the ground state and both excited states exhibit considerable double excitation character, which in turn cannot be described within standard TD-DFT, due to the adiabatic approximation. However, a TD-MC-srDFT approach can account for the multireference character...
Sadomasochism, sexual excitement, and perversion.
Kernberg, O F
1991-01-01
Sadomasochism, an ingredient of infantile sexuality, is an essential part of normal sexual functioning and love relations, and of the very nature of sexual excitement. Sadomasochistic elements are also present in all sexual perversions. Sadomasochism starts out as the potential for erotic masochism in both sexes, and represents a very early capacity to link aggression with the libidinal elements of sexual excitement. Sexual excitement may be considered a basic affect that overcomes primitive splitting of love and hatred. Erotic desire is a more mature form of sexual excitement. Psychoanalytic exploration makes it possible to uncover the unconscious components of sexual excitement: wishes for symbiotic fusion and for aggressive penetration and intermingling; bisexual identifications; the desire to transgress oedipal prohibitions and the secretiveness of the primal scene, and to violate the boundaries of a teasing and withholding object. The relation between these wishes and the development of erotic idealization processes in both sexes is explored in the context of a critical review of the pertinent psychoanalytic literature.
Abe, K; Aihara, H; Akiri, T; Andreopoulos, C; Aoki, S; Ariga, A; Ariga, T; Assylbekov, S; Autiero, D; Barbi, M; Barker, G J; Barr, G; Bass, M; Batkiewicz, M; Bay, F; Bentham, S W; Berardi, V; Berger, B E; Berkman, S; Bertram, I; Bhadra, S; Blaszczyk, F d M; Blondel, A; Bojechko, C; Bordoni, S; Boyd, S B; Brailsford, D; Bravar, A; Bronner, C; Buchanan, N; Calland, R G; Rodríguez, J Caravaca; Cartwright, S L; Castillo, R; Catanesi, M G; Cervera, A; Cherdack, D; Christodoulou, G; Clifton, A; Coleman, J; Coleman, S J; Collazuol, G; Connolly, K; Cremonesi, L; Dabrowska, A; Danko, I; Das, R; Davis, S; de Perio, P; De Rosa, G; Dealtry, T; Dennis, S R; Densham, C; Di Lodovico, F; Di Luise, S; Drapier, O; Duboyski, T; Duffy, K; Dufour, F; Dumarchez, J; Dytman, S; Dziewiecki, M; Emery, S; Ereditato, A; Escudero, L; Finch, A J; Floetotto, L; Friend, M; Fujii, Y; Fukuda, Y; Furmanski, A P; Galymov, V; Gaudin, A; Giffin, S; Giganti, C; Gilje, K; Goeldi, D; Golan, T; Gonin, M; Grant, N; Gudin, D; Hadley, D R; Haesler, A; Haigh, M D; Hamilton, P; Hansen, D; Hara, T; Hartz, M; Hasegawa, T; Hastings, N C; Hayato, Y; Hearty, C; Helmer, R L; Hierholzer, M; Hignight, J; Hillairet, A; Himmel, A; Hiraki, T; Hirota, S; Holeczek, J; Horikawa, S; Huang, K; Ichikawa, A K; Ieki, K; Ieva, M; Ikeda, M; Imber, J; Insler, J; Irvine, T J; Ishida, T; Ishii, T; Ives, S J; Iwai, E; Iyogi, K; Izmaylov, A; Jacob, A; Jamieson, B; Johnson, R A; Jo, J H; Jonsson, P; Jung, C K; Kabirnezhad, M; Kaboth, A C; Kajita, T; Kakuno, H; Kameda, J; Kanazawa, Y; Karlen, D; Karpikov, I; Kearns, E; Khabibullin, M; Khotjantsev, A; Kielczewska, D; Kikawa, T; Kilinski, A; Kim, J; Kisiel, J; Kitching, P; Kobayashi, T; Koch, L; Kolaceke, A; Konaka, A; Kormos, L L; Korzenev, A; Koseki, K; Koshio, Y; Kreslo, I; Kropp, W; Kubo, H; Kudenko, Y; Kumaratunga, S; Kurjata, R; Kutter, T; Lagoda, J; Laihem, K; Lamont, I; Laveder, M; Lawe, M; Lazos, M; Lee, K P; Licciardi, C; Lindner, T; Lister, C; Litchfield, R P; Longhin, A; Ludovici, L; Macaire, M; Magaletti, L; Mahn, K; Malek, M; Manly, S; Marino, A D; Marteau, J; Martin, J F; Maruyama, T; Marzec, J; Mathie, E L; Matveev, V; Mavrokoridis, K; Mazzucato, E; McCarthy, M; McCauley, N; McFarland, K S; McGrew, C; Metelko, C; Mezzetto, M; Mijakowski, P; Miller, C A; Minamino, A; Mineev, O; Mine, S; Missert, A; Miura, M; Monfregola, L; Moriyama, S; Mueller, Th A; Murakami, A; Murdoch, M; Murphy, S; Myslik, J; Nagasaki, T; Nakadaira, T; Nakahata, M; Nakai, T; Nakamura, K; Nakayama, S; Nakaya, T; Nakayoshi, K; Naples, D; Nielsen, C; Nirkko, M; Nishikawa, K; Nishimura, Y; O'Keeffe, H M; Ohta, R; Okumura, K; Okusawa, T; Oryszczak, W; Oser, S M; Owen, R A; Oyama, Y; Palladino, V; Paolone, V; Payne, D; Pearce, G F; Perevozchikov, O; Perkin, J D; Petrov, Y; Pickard, L; Guerra, E S Pinzon; Pistillo, C; Plonski, P; Poplawska, E; Popov, B; Posiadala, M; Poutissou, J -M; Poutissou, R; Przewlocki, P; Quilain, B; Radicioni, E; Ratoff, P N; Ravonel, M; Rayner, M A M; Redij, A; Reeves, M; Reinherz-Aronis, E; Retiere, F; Robert, A; Rodrigues, P A; Rojas, P; Rondio, E; Roth, S; Rubbia, A; Ruterbories, D; Sacco, R; Sakashita, K; Sánchez, F; Sato, F; Scantamburlo, E; Scholberg, K; Schoppmann, S; Schwehr, J; Scott, M; Seiya, Y; Sekiguchi, T; Sekiya, H; Sgalaberna, D; Shiozawa, M; Short, S; Shustrov, Y; Sinclair, P; Smith, B; Smith, R J; Smy, M; Sobczyk, J T; Sobel, H; Sorel, M; Southwell, L; Stamoulis, P; Steinmann, J; Still, B; Suda, Y; Suzuki, A; Suzuki, K; Suzuki, S Y; Suzuki, Y; Szeglowski, T; Tacik, R; Tada, M; Takahashi, S; Takeda, A; Takeuchi, Y; Tanaka, H K; Tanaka, H A; Tanaka, M M; Taylor, I J; Terhorst, D; Terri, R; Thompson, L F; Thorley, A; Tobayama, S; Toki, W; Tomura, T; Totsuka, Y; Touramanis, C; Tsukamoto, T; Tzanov, M; Uchida, Y; Ueno, K; Vacheret, A; Vagins, M; Vasseur, G; Wachala, T; Waldron, A V; Walter, C W; Wark, D; Wascko, M O; Weber, A; Wendell, R; Wilkes, R J; Wilking, M J; Wilkinson, C; Williamson, Z; Wilson, J R; Wilson, R J; Wongjirad, T; Yamada, Y; Yamamoto, K; Yanagisawa, C; Yen, S; Yershov, N; Yokoyama, M; Yuan, T; Yu, M; Zalewska, A; Zalipska, J; Zambelli, L; Zaremba, K; Ziembicki, M; Zimmerman, E D; Zito, M; Żmuda, J
2014-01-01
We report the first measurement of the neutrino-oxygen neutral-current quasi-elastic (NCQE) cross section. It is obtained by observing nuclear de-excitation \\gamma-rays which follow neutrino-oxygen interactions at the Super-Kamiokande water Cherenkov detector. We use T2K data corresponding to $3.01 \\times 10^{20}$ protons on target. By selecting only events during the T2K beam window and with well-reconstructed vertices in the fiducial volume, the large background rate from natural radioactivity is dramatically reduced. We observe 43 events in the 4-30 MeV reconstructed energy window, compared with an expectation of 55.7, which includes an estimated 17.3 background events. The background is primarily non-quasielastic neutral-current interactions and has only 1.2 events from natural radioactivity. The flux-averaged NCQE cross section we measure is $1.35 \\times 10^{-38}$ cm$^2$ with a 68% confidence interval of $(1.06, 1.94) \\times 10^{-38}$ cm$^2$ at a median neutrino energy of 630 MeV, compared with the theor...
Younis, Mohammad I.
2016-03-10
Embodiments of multi-frequency excitation are described. In various embodiments, a natural frequency of a device may be determined. In turn, a first voltage amplitude and first fixed frequency of a first source of excitation can be selected for the device based on the natural frequency. Additionally, a second voltage amplitude of a second source of excitation can be selected for the device, and the first and second sources of excitation can be applied to the device. After applying the first and second sources of excitation, a frequency of the second source of excitation can be swept. Using the methods of multi- frequency excitation described herein, new operating frequencies, operating frequency ranges, resonance frequencies, resonance frequency ranges, and/or resonance responses can be achieved for devices and systems.
Directory of Open Access Journals (Sweden)
Boris Dyatkin
2015-12-01
Full Text Available This study analyzed the dynamics of ionic liquid electrolyte inside of defunctionalized, hydrogenated, and aminated pores of carbide-derived carbon supercapacitor electrodes. The approach tailors surface functionalities and tunes nanoporous structures to decouple the influence of pore wall composition on capacitance, ionic resistance, and long-term cyclability. Quasi-elastic neutron scattering probes the self-diffusion properties and electrode-ion interactions of electrolyte molecules confined in functionalized pores. Room-temperature ionic liquid interactions in confined pores are strongest when the hydrogen-containing groups are present on the surface. This property translates into higher capacitance and greater ion transport through pores during electrochemical cycling. Unlike hydrogenated pores, aminated pores do not favorably interact with ionic liquid ions and, subsequently, are outperformed by defunctionalized surfaces.
Isegawa, Miho; Truhlar, Donald G.
2013-04-01
Time-dependent density functional theory (TDDFT) holds great promise for studying photochemistry because of its affordable cost for large systems and for repeated calculations as required for direct dynamics. The chief obstacle is uncertain accuracy. There have been many validation studies, but there are also many formulations, and there have been few studies where several formulations were applied systematically to the same problems. Another issue, when TDDFT is applied with only a single exchange-correlation functional, is that errors in the functional may mask successes or failures of the formulation. Here, to try to sort out some of the issues, we apply eight formulations of adiabatic TDDFT to the first valence excitations of ten molecules with 18 density functionals of diverse types. The formulations examined are linear response from the ground state (LR-TDDFT), linear response from the ground state with the Tamm-Dancoff approximation (TDDFT-TDA), the original collinear spin-flip approximation with the Tamm-Dancoff (TD) approximation (SF1-TDDFT-TDA), the original noncollinear spin-flip approximation with the TDA approximation (SF1-NC-TDDFT-TDA), combined self-consistent-field (SCF) and collinear spin-flip calculations in the original spin-projected form (SF2-TDDFT-TDA) or non-spin-projected (NSF2-TDDFT-TDA), and combined SCF and noncollinear spin-flip calculations (SF2-NC-TDDFT-TDA and NSF2-NC-TDDFT-TDA). Comparing LR-TDDFT to TDDFT-TDA, we observed that the excitation energy is raised by the TDA; this brings the excitation energies underestimated by full linear response closer to experiment, but sometimes it makes the results worse. For ethylene and butadiene, the excitation energies are underestimated by LR-TDDFT, and the error becomes smaller making the TDA. Neither SF1-TDDFT-TDA nor SF2-TDDFT-TDA provides a lower mean unsigned error than LR-TDDFT or TDDFT-TDA. The comparison between collinear and noncollinear kernels shows that the noncollinear kernel
Pracy, Michael; Sadler, Elaine; Croom, Scott; Baldry, Ivan; Bland-Hawthorn, Joss; Brough, Sarah; Brown, Michael; Couch, Warrick; Davis, Tamara; Drinkwater, Michael; Hopkins, Andrew; Jarvis, Matt; Jelliffe, Ben; Jurek, Russell; Loveday, Jon; Pimbblet, Kevin; Prescott, Matt; Wisniosk, Emily; Woods, David
2016-01-01
We present radio Active Galactic Nuclei (AGN) luminosity functions over the redshift range 0.005 < z < 0.75. The sample from which the luminosity functions are constructed is an optical spectroscopic survey of radio galaxies, identified from matched Faint Images of the Radio Sky at Twenty-cm survey (FIRST) sources and Sloan Digital Sky Survey (SDSS) images.The radio AGN are separated into Low Excitation Radio Galaxies (LERGs) and High Excitation Radio Galaxies (HERGs) using the optical spectra. We derive radio luminosity functions for LERGs and HERGs separately in the three redshift bins (0.005 < z < 0.3, 0.3 < z < 0.5 and 0.5 < z <0.75). The radio luminosity functions can be well described by a double power-law. Assuming this double power-law shape the LERG population displays little or no evolution over this redshift range evolving as ~$(1+z)^{0.06}$ assuming pure density evolution or ~ $(1+z)^{0.46}$ assuming pure luminosity evolution. In contrast, the HERG population evolves more r...
Palazzi, E.; Mandolesi, N.; Crane, Philippe
1992-10-01
We report the results of a search for new lines of sight in which to study the CN excitation and a statistical analysis of all the excitation temperatures measured using interstellar CN. This data set strongly confirms that the cosmic background radiation (CBR) is the dominant contributor to the excitation of CN, and demonstrates the homogeneity of the CBR. Thirty-five observations is a sufficiently large sample to look for the presence of systematic effects in the CN excitation. The weighted average of the CN excitation temperatures exceeds the T(CBR) obtained by COBE and the Canadian rocket by 82 +/- 30 mK. With the aim of looking at the origin of this difference, we have considered in detail the known mechanisms that could contribute to exciting the CN molecule. None of the data necessary to quantify these mechanisms are of sufficient quality to provide a clean explanation of the observed difference.
Lim, Edward C
2013-01-01
Excited States, Volume 2 is a collection of papers that deals with molecules in the excited states. The book describes the geometries of molecules in the excited electronic states. One paper describes the geometries of a diatomic molecule and of polyatomic molecules; it also discusses the determination of the many excited state geometries of molecules with two, three, or four atoms by techniques similar to diatomic spectroscopy. Another paper introduces an ordered theory related to excitons in pure and mixed molecular crystals. This paper also presents some experimental data such as those invo
Lim, Edward C
1982-01-01
Excited States, Volume 6 is a collection of papers that discusses the excited states of molecules. The first paper discusses the linear polyene electronic structure and potential surfaces, considering both the theoretical and experimental approaches in such electronic states. This paper also reviews the theory of electronic structure and cites some experimental techniques on polyene excitations, polyene spectroscopic phenomenology, and those involving higher states of polyenes and their triplet states. Examples of these experimental studies of excited states involve the high-resolution one-pho
Recursive design of nonlinear H∞ excitation controller
Institute of Scientific and Technical Information of China (English)
无
2000-01-01
This work is concerned with the problem of L2 gain disturbance attenuation for nonlinear systems and nonlinear robust control for power systems. In terms of the recurrence design approach proposed, the nonnegative solution of dissipative inequality and the storage function of nonlinear H∞ control for a generator excitation system are acquired. From this storage function, the excitation controller is constructed. Moreover, simulation results manifest the effectiveness of this design method.
Energy Technology Data Exchange (ETDEWEB)
Penel-Nottaris, E
2004-07-01
The Jefferson Lab Hall A E89-044 experiment has measured the He{sup 3}(e,e'p) reaction cross-sections. The extraction of the longitudinal and transverse response functions for the two-body break-up He{sup 3}(e,e'p)d reaction in parallel kinematics allows the study of the bound proton electromagnetic properties inside the He{sup 3} nucleus and the involved nuclear mechanisms beyond plane waves approximations, for missing momenta of 0 and +- 300 MeV/c and transferred momenta from 0.8 to 4.1 GeV{sup 2}. Preliminary cross-sections have been obtained after calibration of the experimental setup by fitting theoretical models averaged over the experimental phase-space using a Monte-Carlo simulation. The 8% systematic error on cross-sections is linked mainly to the absolute normalization of the target density: the elastic scattering data analysis will allow to reduce this error. The preliminary results show some disagreement with theoretical predictions for the forward angles kinematics around 0 MeV/c missing momenta and sensitivity to final state interactions and He{sup 3} waves functions for missing momenta of 300 MeV/c. The longitudinal and transverse separation should constraint theoretical models more strongly. (author)
Energy Technology Data Exchange (ETDEWEB)
Bastos, M.A.V.; Vinagre Filho, U.M.; Costa, V.L. da [Instituto de Engenharia Nuclear (IEN), Rio de Janeiro, RJ (Brazil)
1996-07-01
The excitation function of the {sup 65} Cu({sup 3} He,2n) {sup 66} Ga reaction was measured. It was performed by irradiation of several stacks of two copper foils with {sup 3} He until 36 MeV from the cyclotron CV-28 of IEN. The initial energy of {sup 3} He beam was measured by spectrometry of charged particles with Si (au) detector, placed at 90 deg C respecting to the incident beam. The activities was measured by gamma rays spectrometry using HPGe detector. The results are compared with others found in the literature. (author)
Bastani, A; Jaberzadeh, S
2012-04-01
The primary aim of this review is to evaluate the effects of anodal transcranial direct current stimulation (a-tDCS) on corticomotor excitability and motor function in healthy individuals and subjects with stroke. The secondary aim is to find a-tDCS optimal parameters for its maximal effects. Electronic databases were searched for studies into the effect of a-tDCS when compared to no stimulation. Studies which met the inclusion criteria were assessed and methodological quality was examined using PEDro and Downs and Black (D&B) assessment tools. Data from seven studies revealed increase in corticomotor excitability with a small but significant effect size (0.31 [0.14, 0.48], p=0.0003) in healthy subjects and data from two studies in subjects with stroke indicated significant results with moderate effect size (0.59 [0.24, 0.93], p=0.001) in favor of a-tDCS. Likewise, studies examining motor function demonstrated a small and non-significant effect (0.39 [-0.17, 0.94], p=0.17) in subjects with stroke and a large but non-significant effect (0.92 [-1.02, 2.87], p=0.35) in healthy subjects in favor of improvement in motor function. The results also indicate that efficacy of a-tDCS is dependent on current density and duration of application. A-tDCS increases corticomotor excitability in both healthy individuals and subjects with stroke. The results also show a trend in favor of motor function improvement following a-tDCS. A-tDCS is a non-invasive, cheap and easy-to-apply modality which could be used as a stand-alone technique or as an adds-on technique to enhance corticomotor excitability and the efficacy of motor training approaches. However, the small sample size of the included studies reduces the strength of the presented evidences and any conclusion in this regard should be considered cautiously.
Echabaane, M.; Rouis, A.; Mahjoub, M. A.; Bonnamour, I.; Ben Ouada, H.
2016-08-01
This study describes an investigation of the sensitivity of the azo-calix[4]arene/poly(3,4-ethylenedioxythiophene)/poly-(styrenesulfonate) (PEDOT:PSS) thin film deposited on the indium tin oxide (ITO) electrode surface toward aluminum ions (Al3+) under light excitation. Thin films were deposited by the spin-coating technique. Adhesion of these films to the ITO surface was highlighted by performing contact angle measurements. Then, interfaces of the azo-calix[4]arene/PEDOT:PSS thin film were characterized by impedance measurements using electrochemical impedance spectroscopy. Obtained impedance spectra were fitted using an equivalent circuit. Finally, evolutions of the different components of this circuit were studied. These evolutions show that the sensitivity of the azo-calix[4]arene/PEDOT:PSS/ITO electrode is remarkably improved under illumination.
Vredenberg, Wim; Kasalicky, Vojtech; Durchan, Milan; Prasil, Ondrej
2006-03-01
The increase of chlorophyll fluorescence yield in chloroplasts in a 12.5 Hz train of saturating single turnover flashes and the kinetics of fluorescence yield decay after the last flash have been analyzed. The approximate twofold increase in Fm relative to Fo, reached after 30-40 flashes, is associated with a proportional change in the slow (1-20 s) component of the multiphasic decay. This component reflects the accumulation of a sizeable fraction of QB-nonreducing centers. It is hypothesized that the generation of these centers occurs in association with proton transport across the thylakoid membrane. The data are quantitatively consistent with a model in which the fluorescence quenching of QB-nonreducing centers is reversibly released after second excitation and electron trapping on the acceptor side of Photosystem II.
Echabaane, M.; Rouis, A.; Mahjoub, M. A.; Bonnamour, I.; Ben Ouada, H.
2017-01-01
This study describes an investigation of the sensitivity of the azo-calix[4]arene/poly(3,4-ethylenedioxythiophene)/poly-(styrenesulfonate) (PEDOT:PSS) thin film deposited on the indium tin oxide (ITO) electrode surface toward aluminum ions (Al3+) under light excitation. Thin films were deposited by the spin-coating technique. Adhesion of these films to the ITO surface was highlighted by performing contact angle measurements. Then, interfaces of the azo-calix[4]arene/PEDOT:PSS thin film were characterized by impedance measurements using electrochemical impedance spectroscopy. Obtained impedance spectra were fitted using an equivalent circuit. Finally, evolutions of the different components of this circuit were studied. These evolutions show that the sensitivity of the azo-calix[4]arene/PEDOT:PSS/ITO electrode is remarkably improved under illumination.
Casida, Mark E.; Jamorski, Christine; Casida, Kim C.; Salahub, Dennis R.
1998-03-01
This paper presents an evaluation of the performance of time-dependent density-functional response theory (TD-DFRT) for the calculation of high-lying bound electronic excitation energies of molecules. TD-DFRT excitation energies are reported for a large number of states for each of four molecules: N2, CO, CH2O, and C2H4. In contrast to the good results obtained for low-lying states within the time-dependent local density approximation (TDLDA), there is a marked deterioration of the results for high-lying bound states. This is manifested as a collapse of the states above the TDLDA ionization threshold, which is at -ɛHOMOLDA (the negative of the highest occupied molecular orbital energy in the LDA). The -ɛHOMOLDA is much lower than the true ionization potential because the LDA exchange-correlation potential has the wrong asymptotic behavior. For this reason, the excitation energies were also calculated using the asymptotically correct potential of van Leeuwen and Baerends (LB94) in the self-consistent field step. This was found to correct the collapse of the high-lying states that was observed with the LDA. Nevertheless, further improvement of the functional is desirable. For low-lying states the asymptotic behavior of the exchange-correlation potential is not critical and the LDA potential does remarkably well. We propose criteria delineating for which states the TDLDA can be expected to be used without serious impact from the incorrect asymptotic behavior of the LDA potential.
Institute of Scientific and Technical Information of China (English)
崔旭利; 陈怀海; 贺旭东; 姜双燕
2012-01-01
频响函数估计是多输入多输出随机振动试验控制算法中的必要环节.在振动环境试验中,通常不采集振动台的实际激励信号,而用实测的响应信号和计算机内存中的激励信号来进行系统频响函数估计.由于计算机内存中的激励信号与实际振动台上的激励信号之间在相位上存在着差异,从而导致实测的响应信号和计算机内存中的激励信号不同步.这给系统频响函数的估计带来了较大困难.为此,根据线性系统中激励和响应之间的关系,结合随机减量法,提出了一种二次相关法用于系统频响函数的估计,用该方法进行频响函数估计只需要采集响应信号.在三轴振动台上进行了对比试验,结果验证了所提出的二次相关法的正确性.%The estimation of frequency response functions ( FRFs) is unavoidable in MIMO ( multiple input and multiple output) random vibration test control. The actual excitation signals on the shaker tables are always not sampled during the vibration test. So, the FRFs are usually estimated by the response signals acturally measured and the excitation signals stored in the computer memory. Because there is a phase lag between the signal in the memory and the actual signal on the shaker table, the response signal is not synchronous with the memory excitation signal, which makes difficulty to estimat FRFs. Based on the relationship between the excitation and response in linear system and utilizing the random decrement technique, a dual correlation method ( DCM) was presented to estimate FRFs without measuring the actual driving force signals. A comparison test between DCM and the conventional method which needs to sample the excitation and response signals simultaneously was accomplished on a 3-axis vibration table. The result shows the correctness of the presented DCM.
Hohn, A; Nortier, F M; Scholten, B; van der Walt, T N; Coenen, H H; Qaim, S M
2001-08-01
Excitation functions of the nuclear reactions 125Te(p, xn) (119,120m, 120g, 121,122,123,124,125)I were measured for the first time from their respective thresholds up to 100 MeV using the stacked-foil technique. Thin samples were prepared by electrolytic deposition of 98.3% enriched 125Te on Ti-backing. In addition to experimental studies, excitation functions were calculated by the modified hybrid model code ALICE-IPPE. The experimental and theoretical data generally showed good agreement. From the measured cross section data, integral yields of (123,124,125)I were calculated. The energy range Ep 21 --> 15 MeV appears to be very suitable for the production of the medically interesting radionuclide 124I (T(1/2) = 4.18 d; I(beta)+ = 25%). The thick target yield of 124I amounts to 81 MBq/microA h and the level of 125I-impurity to 0.9%. The 125Te(p,2n)124I reaction gives 124I yield about four times higher than the commonly used 124Te(p,n)124I and 124Te(d,2n)124I reactions. The proposed production energy range is too high for small cyclotrons but large quantities of 124I can be produced with medium-sized commercial machines.
Fukumoto, Yuki; Bunno, Yoshibumi; Suzuki, Toshiaki
2016-12-01
[Purpose] This study aimed to examine the effect of motor imagery on the accuracy of motion and the excitability of spinal neural function. [Subjects and Methods] Thirty healthy volunteers (males, 15; females, 15; mean age, 20.3 ± 1.0 years) were recruited. F-waves was recorded at rest, while holding a sensor, and while using motor imagery. Next, subjects learned 50% maximum voluntary contraction. The pinch force was measured without visual feedback before and after motor imagery. F-waves were analyzed with respect to persistence and the F/M amplitude ratio. Correction time and coefficient of variation were calculated from the pinch force. [Results] Persistence and F/M amplitude ratio ware significantly higher in the holding sensor and motor imagery conditions than in the resting condition. In addition, persistence under motor imagery was significantly higher than that in the holding sensor condition. No significant differences were observed in relative values of correction time and coefficient of variation between the two pinch action conditions. The pinch force in task 2 approximated a more authentic 50%MVC than that in task 1. [Conclusion] Motor imagery increases the excitability of spinal neural function, suggesting that it also affects accurate control of muscle force.
New Modes of Nuclear Excitations
Tsoneva, Nadia
2014-01-01
We present a theoretical approach based on density functional theory supplemented by a microscopic multi-phonon model which is applied for investigations of pygmy resonances and other excitations of different multipolarities in stable and exotic nuclei. The possible relation of low-energy modes to the properties of neutron or proton skins is systematically studied in isotonic and isotopic chains. The fine structure of nuclear electric and magnetic response functions is analyzed and compared to experimental data. Their relevance to nuclear astrophysics is discussed.
Quantum kink and its excitations
Rajantie, Arttu
2009-01-01
We show how detailed properties of a kink in quantum field theory can be extracted from field correlation functions. This makes it possible to study quantum kinks in a fully non-perturbative way using Monte Carlo simulations. We demonstrate this by calculating the kink mass as well as the spectrum and approximate wave functions of its excitations. This way of measuring the kink mass has clear advantages over the existing approaches based on creation and annihilation operators or the kink free energy. Our methods are straightforward to generalise to more realistic theories and other defect types.
Lim, Edward C
2013-01-01
Excited States, Volume 4 is a collection of papers that deals with the excited states of molecular activity. One paper investigates the resonance Raman spectroscopy as the key to vibrational-electronic coupling. This paper reviews the basic theory of Raman scattering; it also explains the derivation of the Raman spectra, excitation profiles, and depolarization ratios for simple resonance systems. Another paper reviews the magnetic properties of triplet states, including the zero-field resonance techniques, the high-field experiments, and the spin Hamiltonian. This paper focuses on the magnetic
Neutrino Interactions with Nuclei
Leitner, T; Mosel, U; Alvarez-Ruso, L
2007-01-01
We investigate neutrino-nucleus collisions at intermediate energies incorporating quasi-elastic scattering and the excitation of 13 resonances as elementary processes, taking into account medium effects such as Fermi motion, Pauli blocking, mean-field potentials and in-medium spectral functions. A coupled-channel treatment of final state interactions is achieved with the GiBUU transport model. Results for inclusive reactions, neutrino- and electron-induced, as well as for pion production and nucleon knockout are presented.
Zhu, Xin-Ming; Wang, Hui-gang; Zheng, Xuming; Phillips, David Lee
2008-12-11
Resonance Raman spectra were obtained for thymidine and thymine with excitation wavelengths in resonance with the approximately 260 nm band absorption spectrum. The spectra indicate that the Franck-Condon (FC) region photodissociation dynamics of thymidine have multidimensional character with motion predominantly along the nominal C5=C6 stretch + C6-H bend nu17 (delta = 0.75, lambda = 468 cm(-1)), the nominal thymine ring stretch + C6-H bend + N1-C1, stretch nu29 (delta = 0.73, lambda = 363 cm(-1)), the nominal thymine ring stretch + C5-CH3/ N1-C1, stretch nu37 (delta = 0.69, lambda = 292 cm(-1)), and accompanied by the moderate and minor changes in the nu40, nu20 and nu23, nu55, nu60, nu61, nu63 modes. A preliminary resonance Raman intensity analysis was done, and these results for thymidine and thymine were compared to each other. The roles of ribose in the FC structure dynamics of thymidine were explored and the results were used to correlate to its lifetime constants tau1 and tau2 for two nonradiative decay channels. Spi/Sn conical intersection versus a distorted structure of Spi,min in the FC region was briefly discussed.
Excitation energies from ensemble DFT
Borgoo, Alex; Teale, Andy M.; Helgaker, Trygve
2015-12-01
We study the evaluation of the Gross-Oliveira-Kohn expression for excitation energies E1-E0=ɛ1-ɛ0+∂E/xc,w[ρ] ∂w | ρ =ρ0. This expression gives the difference between an excitation energy E1 - E0 and the corresponding Kohn-Sham orbital energy difference ɛ1 - ɛ0 as a partial derivative of the exchange-correlation energy of an ensemble of states Exc,w[ρ]. Through Lieb maximisation, on input full-CI density functions, the exchange-correlation energy is evaluated accurately and the partial derivative is evaluated numerically using finite difference. The equality is studied numerically for different geometries of the H2 molecule and different ensemble weights. We explore the adiabatic connection for the ensemble exchange-correlation energy. The latter may prove useful when modelling the unknown weight dependence of the exchange-correlation energy.
Faraday waves under time-reversed excitation.
Pietschmann, Dirk; Stannarius, Ralf; Wagner, Christian; John, Thomas
2013-03-01
Do parametrically driven systems distinguish periodic excitations that are time mirrors of each other? Faraday waves in a Newtonian fluid are studied under excitation with superimposed harmonic wave forms. We demonstrate that the threshold parameters for the stability of the ground state are insensitive to a time inversion of the driving function. This is a peculiarity of some dynamic systems. The Faraday system shares this property with standard electroconvection in nematic liquid crystals [J. Heuer et al., Phys. Rev. E 78, 036218 (2008)]. In general, time inversion of the excitation affects the asymptotic stability of a parametrically driven system, even when it is described by linear ordinary differential equations. Obviously, the observed symmetry has to be attributed to the particular structure of the underlying differential equation system. The pattern selection of the Faraday waves above threshold, on the other hand, discriminates between time-mirrored excitation functions.
Is simultaneous $y$ and $\\xi$--scaling in the quasi-elastic region accidental?
Day, D
2004-01-01
We study the $y$ and $\\xi$--scaling of the nuclear response at large momentum transfer in order to understand how scaling based on very different descriptions of the elementary interaction can occur simultaneously. We find that the approximate validity of $\\xi$-scaling at low energy loss arises from the coincidental behavior of the quasielastic and deep inelastic cross sections.
Simulating moist convection with a quasi-elastic sigma coordinate model
CSIR Research Space (South Africa)
Bopape, Mary-Jane M
2012-10-01
Full Text Available .kashan.co.za] The amount of rainfall that reached the surface is the same for the PURDUE- LIN1 and SBU-YLIN schemes, and it is smaller in the PURDUE-LIN2 simulations (Figure 3). This shows that graupel is effective in producing more rainfall that snow, when neither... Research (CSIR) and University of Pretoria in South Africa. The PURDUE-LIN (Sun and Chen, 2002) and SBU-YLIN (Lin and Colle, 2011) microphysics schemes obtained from the National Centre for Atmospheric research (NCAR) Weather Research and Forecasting...
Yamada, Takeshi; Yonamine, Ryo; Yamada, Teppei; Kitagawa, Hiroshi; Tyagi, Madhusudan; Nagao, Michihiro; Yamamuro, Osamu
2011-11-24
We have investigated the mechanism of the first order transition and proton conductivity in copper rubeanate hydrates from microscopic and dynamical points of view. Three different types of neutron spectrometer-time-of-flight, backscattering, and neutron spin echo-were used to cover a wide dynamic range (1 ps to 100 ns). We found that the water molecules adsorbed in the pore are divided into "free water" having diffusion coefficients similar to those of bulk water at room temperature and "condensed water" which is about 10 times slower than bulk water owing to the interaction with the pore wall. The hydrogen atoms in the pore wall exhibited no relaxation within the measured time scales. The free water has, in the framework of the jump-diffusion model, smaller activation energy, longer residence time, and longer jump distance than bulk water. The neutron spin echo measurement revealed that the first order transition is a kind of liquid-liquid transition at which the free water is condensed on the pore surface in the low temperature phase. On cooling the condensed water, the relaxation time starts to deviate from the VFT equation around 200 K as previously observed in the water confined in nanoporous silicates. The free water plays an important role as the proton carrier but the proton conductivity is mainly governed by the number of protons provided into the adsorbed water from the pore wall.
Coherent Dynamics of meta-Toluidine Investigated by QuasiElastic Neutron Scattering
Energy Technology Data Exchange (ETDEWEB)
Faraone, Antonio [National Institute of Standards and Technology (NIST); Hong, Kunlun [ORNL; Kneller, Larry [National Institute of Standards and Technology (NIST), Gaithersburg, MD; Ohl, Michael E [ORNL; Copley, John R. D. [National Institute of Standards and Technology (NIST), Gaithersburg, MD
2012-01-01
The coherent dynamics of a typical fragile glass former, meta-toluidine, was investigated at the molecular level using quasielastic neutron scattering, with time-of-flight and neutron spin echo spectrometers. It is well known that the static structure factor of meta-toluidine shows a prepeak originating from clustering of the molecules through hydrogen bonding between the amine groups. The dynamics of meta-toluidine was measured for several values of the wavevector transfer Q, which is equivalent to an inverse length scale, in a range encompassing the prepeak and the structure factor peak. Data were collected in the temperature range corresponding to the liquid and supercooled states, down to the glass transition. At least two dynamical processes were identified. This paper focuses on the slowest relaxation process in the system, the {alpha}-relaxation, which was found to scale with the macroscopic shear viscosity at all the investigated Q values. No evidence of 'de Gennes' narrowing associated with the prepeak was observed, in contrast with what happens at the Q value corresponding to the interparticle distance. Moreover, using partially deuterated samples, the dynamics of the clusters was found to be correlated to the single-particle dynamics of the meta-toluidine molecules.
Quasi-elastic scattering, RPA, 2p2h and neutrino--energy reconstruction
Nieves, J; Sanchez, F; Vacas, M J Vicente
2013-01-01
We discuss some nuclear effects, RPA correlations and 2p2h (multinucleon) mechanisms, on charged-current neutrino-nucleus reactions that do not produce a pion in the final state. We study a wide range of neutrino energies, from few hundreds of MeV up to 10 GeV. We also examine the influence of 2p2h mechanisms on the neutrino energy reconstruction.
Production of Z(0) bosons in elastic and quasi-elastic ep collisions at HERA
Abramowicz, H.; Abt, I.; Adamczyk, L.; Adamus, M.; Aggarwal, R.; Antonelli, S.; Antonioli, P.; Antonov, A.; Arneodo, M.; Aushev, V.; Aushev, Y.; Bachynska, O.; Bamberger, A.; Barakbaev, A. N.; Barbagli, G.; Bari, G.; Barreiro, F.; Bartosik, N.; Bartsch, D.; Basile, M.; Behnke, O.; Behr, J.; Behrens, U.; Bellagamba, L.; Bertolin, A.; Bhadra, S.; Bindi, M.; Blohm, C.; Bokhonov, V.; Bold, T.; Bondarenko, K.; Boos, E. G.; Borras, K.; Boscherini, D.; Brock, I.; Brownson, E.; Brugnera, R.; Bruemmer, N.; Bruni, A.; Bruni, G.; Brzozowska, B.; Bussey, P. J.; Bylsma, B.; Caldwell, A.; Capua, M.; Carlin, R.; Catterall, C. D.; Chekanov, S.; Chwastowski, J.; Ciborowski, J.; Ciesielski, R.; Cifarelli, L.; Cindolo, F.; Contin, A.; Cooper-Sarkar, A. M.; Coppola, N.; Corradi, M.; Corriveau, F.; Costa, M.; D'Agostini, G.; Dal Corso, E.; del Peso, J.; Dementiev, R. K.; De Pasquale, S.; Derrick, M.; Devenish, R. C. E.; Dobur, D.; Dolgoshein, B. A.; Dolinska, G.; Doyle, A. T.; Drugakov, V.; Durkin, L. S.; Dusini, S.; Eisenberg, Y.; Ermolov, P. F.; Eskreys, A.; Fazio, S.; Ferrando, J.; Ferrero, M. I.; Figiel, J.; Foster, B.; Gach, G.; Galas, A.; Gallo, E.; Garfagnini, A.; Geiser, A.; Gialas, I.; Gizhko, A.; Gladilin, L. K.; Gladkov, D.; Glasman, C.; Gogota, O.; Golubkov, Yu. A.; Goettlicher, P.; Grabowska-Bold, I.; Grebenyuk, J.; Gregor, I.; Grigorescu, G.; Grzelak, G.; Gueta, O.; Guzik, M.; Gwenlan, C.; Haas, T.; Hain, W.; Hamatsu, R.; Hart, J. C.; Hartmann, H.; Hartner, G.; Hilger, E.; Hochman, D.; Hori, R.; Huettmann, A.; Ibrahim, Z. A.; Iga, Y.; Ingbir, R.; Ishitsuka, M.; Jakob, H. -P; Januschek, F.; Jones, T. W.; Juengst, M.; Kadenko, I.; Kahle, B.; Kananov, S.; Kanno, T.; Karshon, U.; Karstens, F.; Katkov, I. I.; Kaur, M.; Kaur, P.; Keramidas, A.; Khein, L. A.; Kim, J. Y.; Kisielewska, D.; Kitamura, S.; Klanner, R.; Klein, U.; Kondrashova, N.; Kononenko, O.; Kooijman, P.; Korol, Ie.; Korzhavina, I. A.; Kotanski, A.; Koetz, U.; Kowalski, H.; Kuprash, O.; Kuze, M.; Lee, A.; Levchenko, B. B.; Libov, V.; Limentani, S.; Ling, T. Y.; Lisovyi, M.; Lobodzinska, E.; Lohmann, W.; Loehr, B.; Lohrmann, E.; Long, K. R.; Longhin, A.; Lontkovskyi, D.; Lukina, O. Yu.; Maeda, J.; Magill, S.; Makarenko, I.; Malka, J.; Mankel, R.; Margotti, A.; Marini, G.; Mastroberardino, A.; Mattingly, M. C. K.; Melzer-Pellmann, I. -A.; Mergelmeyer, S.; Miglioranzi, S.; Idris, F. Mohamad; Monaco, V.; Montanari, A.; Mujkic, K.; Musgrave, B.; Nagano, K.; Namsoo, T.; Nania, R.; Nigro, A.; Ning, Y.; Nobe, T.; Notz, D.; Nowak, R. J.; Nuncio-Quiroz, A. E.; Oh, B. Y.; Okazaki, N.; Olkiewicz, K.; Onishchuk, Yu.; Papageorgiu, K.; Parenti, A.; Pawlak, J. M.; Pawlik, B.; Pelfer, P. G.; Pellegrino, A.; Perlanski, W.; Perrey, H.; Piotrzkowski, K.; Plucinski, P.; Pokrovskiy, N. S.; Polini, A.; Proskuryakov, A. S.; Przybycien, M.; Raval, A.; Reeder, D. D.; Reisert, B.; Ren, Z.; Repond, J.; Ri, Y. D.; Robertson, A.; Roloff, P.; Rubinsky, I.; Ruspa, M.; Sacchi, R.; Samson, U.; Sartorelli, G.; Savin, A. A.; Saxon, D. H.; Schioppa, M.; Schlenstedt, S.; Schleper, P.; Schmidke, W. B.; Schneekloth, U.; Schoenberg, V.; Schoerner-Sadenius, T.; Schwartz, J.; Sciulli, F.; Shcheglova, L. M.; Shehzadi, R.; Singh, I.; Skillicorn, I. O.; Slominski, W.; Smith, W. H.; Sola, V.; Solano, A.; Son, D.; Sosnovtsev, V.; Spiridonov, A.; Stadie, H.; Stanco, L.; Stefaniuk, N.; Stern, A.; Stewart, T. P.; Stifutkin, A.; Stopa, P.; Suchkov, S.; Susinno, G.; Suszycki, L.; Sztuk-Dambietz, J.; Szuba, D.; Szuba, J.; Tapper, A. D.; Tassi, E.; Terron, J.; Theedt, T.; Tiecke, H.; Tokushuku, K.; Tomaszewska, J.; Trusov, V.; Tsurugai, T.; Turcato, M.; Turkot, O.; Tymieniecka, T.; Vazquez, M.; Verbytskyi, A.; Viazlo, O.; Vlasov, N. N.; Walczak, R.; Abdullah, W. A. T. Wan; Whitmore, J. J.; Wichmann, K.; Wing, M.; Wlasenko, M.; Wolf, G.; Wolfe, H.; Wrona, K.; Yaguees-Molina, A. G.; Yamada, S.; Yamazaki, Y.; Yoshida, R.; Youngman, C.; Zabiegalov, O.; Zarnecki, A. F.; Zawiejski, L.; Zenaiev, O.; Zeuner, W.; Zhautykov, B. O.; Zhmak, N.; Zichichi, A.; Zolkapli, Z.; Zotkin, D. S.
2013-01-01
The production of Z(0) bosons in the reaction ep -> eZ(0)p((*)), where p((*)) stands for a proton or a low-mass nucleon resonance, has been studied in ep collisions at HERA using the ZEUS detector. The analysis is based on a data sample collected between 1996 and 2007, amounting to 496 pb(-1) of int
Sargsyan, V V; Antonenko, N V; Gomes, P R S
2013-01-01
The direct measurement of the reaction or capture (fusion) cross section is a difficult task since it would require the measurement of individual cross sections of many reaction channels, and most of them could be reached only by specific experiments. This would require different experimental set-ups not always available at the same laboratory and, consequently, such direct measurements would demand a large amount of beam time and would take probably some years to be reached. Because of that, the measurements of elastic scattering angular distributions that cover full angular ranges and optical model analysis have been used for the determination of reaction cross sections. This traditional method consists in deriving the parameters of the complex optical potentials which fit the experimental elastic scattering angular distributions and then of deriving the reaction cross sections predicted by these potentials. Even so, both the experimental part and the analysis of this latter method are not so simple. In the...
Simulating moist convection with a quasi-elastic sigma coordinate model
CSIR Research Space (South Africa)
Bopape, Mary-Jane M
2012-09-01
Full Text Available possibly occurs because of a stronger downdraft in the simulations with ice which acts as a trigger for new cell development. In all the simulations, ice never reached the ground, it melted and evaporated and therefore cooled the air more than a... approach divides the particle distribution into 20 or more finite sizes and categories. This division of particle distribution into numerous bins requires much larger memory and computational capabilities, and poor knowledge of ice phase physics...
Production of Z0 bosons in elastic and quasi-elastic ep collisions at HERA
Abramowicz, H; Adamczyk, L; Adamus, M; Aggarwal, R; Antonelli, S; Antonioli, P; Antonov, A; Arneodo, M; Arslan, O; Aushev, V; Aushev, Y; Bachynska, O; Bamberger, A; Barakbaev, A N; Barbagli, G; Bari, G; Barreiro, F; Bartosik, N; Bartsch, D; Basile, M; Behnke, O; Behr, J; Behrens, U; Bellagamba, L; Bertolin, A; Bhadra, S; Bindi, M; Blohm, C; Bokhonov, V; Bołd, T; Bondarenko, K; Boos, E G; Borras, K; Boscherini, D; Bot, D; Brock, I; Brownson, E; Brugnera, R; Brümmer, N; Bruni, A; Bruni, G; Brzozowska, B; Bussey, P J; Bylsma, B; Caldwell, A; Capua, M; Carlin, R; Catterall, C D; Chekanov, S; Chwastowski, J; Ciborowski, J; Ciesielski, R; Cifarelli, L; Cindolo, F; Contin, A; Cooper-Sarkar, A M; Coppola, N; Corradi, M; Corriveau, F; Costa, M; D'Agostini, G; Corso, F Dal; del Peso, J; Dementiev, R K; De Pasquale, S; Derrick, M; Devenish, R C E; Dobur, D; Dolgoshein, B A; Dolinska, G; Doyle, A T; Drugakov, V; Durkin, L S; Dusini, S; Eisenberg, Y; Ermolov, P F; Eskreys, A; Fang, S; Fazio, S; Ferrando, J; Ferrero, M I; Figiel, J; Foster, B; Gach, G; Galas, A; Gallo, E; Garfagnini, A; Geiser, A; Gialas, I; Gizhko, A; Gladilin, L K; Gladkov, D; Glasman, C; Gogota, O; Golubkov, Yu A; Göttlicher, P; Grabowska-Bołd, I; Grebenyuk, J; Gregor, I; Grigorescu, G; Grzelak, G; Gueta, O; Guzik, M; Gwenlan, C; Haas, T; Hain, W; Hamatsu, R; Hart, J C; Hartmann, H; Hartner, G; Hilger, E; Hochman, D; Hori, R; Hüttmann, A; Ibrahim, Z A; Iga, Y; Ingbir, R; Ishitsuka, M; Jakob, H -P; Januschek, F; Jones, T W; Jüngst, M; Kadenko, I; Kahle, B; Kananov, S; Kanno, T; Karshon, U; Karstens, F; Katkov, I I; Kaur, M; Kaur, P; Keramidas, A; Khein, L A; Kim, J Y; Kisielewska, D; Kitamura, S; Klanner, R; Klein, U; Koffeman, E; Kondrashova, N; Kononenko, O; Kooijman, P; Korol, Ie; Korzhavina, I A; Kotański, A; Kötz, U; Kowalski, H; Kuprash, O; Kuze, M; Lee, A; Levchenko, B B; Levy, A; Libov, V; Limentani, S; Ling, T Y; Lisovyi, M; Lobodzinska, E; Lohmann, W; Löhr, B; Lohrmann, E; Long, K R; Longhin, A; Lontkovskyi, D; Lukina, O Yu; Maeda, J; Magill, S; Makarenko, I; Malka, J; Mankel, R; Margotti, A; Marini, G; Martin, J F; Mastroberardino, A; Mattingly, M C K; Melzer-Pellmann, I -A; Mergelmeyer, S; Miglioranzi, S; Idris, F Mohamad; Monaco, V; Montanari, A; Morris, J D; Mujkic, K; Musgrave, B; Nagano, K; Namsoo, T; Nania, R; Nigro, A; Ning, Y; Nobe, T; Notz, D; Nowak, R J; Nuncio-Quiroz, A E; Oh, B Y; Okazaki, N; Olkiewicz, K; Onishchuk, Yu; Papageorgiu, K; Parenti, A; Paul, E; Pawlak, J M; Pawlik, B; Pelfer, P G; Pellegrino, A; Perlański, W; Perrey, H; Piotrzkowski, K; Pluciński, P; Pokrovskiy, N S; Polini, A; Proskuryakov, A S; Przybycień, M; Raval, A; Reeder, D D; Reisert, B; Ren, Z; Repond, J; Ri, Y D; Robertson, A; Roloff, P; Rubinsky, I; Ruspa, M; Sacchi, R; Samson, U; Sartorelli, G; Savin, A A; Saxon, D H; Schioppa, M; Schlenstedt, S; Schleper, P; Schmidke, W B; Schneekloth, U; Schönberg, V; Schörner-Sadenius, T; Schwartz, J; Sciulli, F; Shcheglova, L M; Shehzadi, R; Shimizu, S; Singh, I; Skillicorn, I O; Słomiński, W; Smith, W H; Sola, V; Solano, A; Son, D; Sosnovtsev, V; Spiridonov, A; Stadie, H; Stanco, L; Stefaniuk, N; Stern, A; Stewart, T P; Stifutkin, A; Stopa, P; Suchkov, S; Susinno, G; Suszycki, L; Sztuk-Dambietz, J; Szuba, D; Szuba, J; Tapper, A D; Tassi, E; Terrón, J; Theedt, T; Tiecke, H; Tokushuku, K; Tomaszewska, J; Trusov, V; Tsurugai, T; Turcato, M; Turkot, O; Tymieniecka, T; Vázquez, M; Verbytskyi, A; Viazlo, O; Vlasov, N N; Walczak, R; Abdullah, W A T Wan; Whitmore, J J; Wichmann, K; Wiggers, L; Wing, M; Wlasenko, M; Wolf, G; Wolfe, H; Wrona, K; Yagües-Molina, A G; Yamada, S; Yamazaki, Y; Yoshida, R; Youngman, C; Zabiegalov, O; Żarnecki, A F; Zawiejski, L; Zenaiev, O; Zeuner, W; Zhautykov, B O; Zhmak, N; Zichichi, A; Zolkapli, Z; Zotkin, D S
2012-01-01
The production of Z0 bosons in the reaction ep -> eZ0p*, where p* stands for a proton or a low-mass nucleon resonance, has been studied in ep collisions at HERA using the ZEUS detector. The analysis is based on a data sample collected between 1996 and 2007, amounting to 496 pb-1 of integrated luminosity. The Z0 was measured in the hadronic decay mode. The elasticity of the events was ensured by a cut on eta_max eZ0p* was measured to be sigma(ep -> eZ0p*) = 0.13 +/- 0.06 (stat.) +/- 0.01 (syst.) pb, in agreement with the Standard Model prediction of 0.16 pb. This is the first measurement of Z0 production in ep collisions.
Electron impact vibrational excitation of methyl chloride
Sakaamini, Ahmad; Hargreaves, Leigh; Khakoo, Murtadha
2016-05-01
Low energy differential cross sections and excitation functions for vibrational excitation of CH3 Cl are presented for five vibrational features in the electron energy loss spectrum of this molecule. Electron energies range from 1 eV to 15 eV and scattering angles from 10o to 125o. Results will be compared to existing data for CH3 Cl in the literature. Funded by a NSF-AMOP-RUI Grant.
Directory of Open Access Journals (Sweden)
J. OLIVER
1977-06-01
Full Text Available SUMMARY. - Seismic activity associated with the collision of the continental
part of the Australian plate with the oceanic Melanesian arcs along Papua New
Guinea and the Banda arc provides an unusual opportunity to study the relative
excitation of the seismic shear waves Sn and Lg. These waves are produced by
earthquakes located along the arcs in the upper 200 km of the earth and are
recorded by the Australian WWSSN Stations at Charters Towers (CTA and Alice
Springs (ASP. The paths to these stations are predominantly continental. The data
clearly show that for events located at crustal depths, Lg is the predominant phase
on the records and Sn is either absent or very weak. For events deeper than about
50-70 km, Sn becomes the predominant phase on the records. These observations
arc in qualitative agreement with the explanations of Sn and Lg as higher
modes of surface waves, for the particle displacement amplitudes are maximum
within the crust for Lg and maximum within the lid of the lithospheric mantle
for Sn. The data suggest that either the crustal wave guide for Lg is more
efficient than that for Sn, or that Lg is more easily excited than Sn. No clear
Lg is observed from shallow earthquakes when the length of the segment of the
path crossing oceanic structure is greater than about 200 km. Also, widespread
Quaternary volcanism within the « stable » area of central Papua New Guinea
to the south of the mobile belt does not seem to affect the efficient transmission
of high-frequency (1 Hz shear energy.
The paths from events located along the New Hebrides, Solomon, and New
Britain arcs to Australia traverse oceanic structure, and no Lg is observed from
these paths. The inefficient propagation of Sn along these paths from both
shallow and intermediate-depth events can be explained as follows: 1 For
the New Hebrides case, the
Meaning of the nuclear wave function
Terry, John D
2016-01-01
Background The intense current experimental interest in studying the structure of the deuteron and using it to enable accurate studies of neutron structure motivate us to examine the four-dimensional space-time nature of the nuclear wave function, and the various approximations used to reduce it to an object that depends only on three spatial variables. Purpose: The aim is to determine if the ability to understand and analyze measured experimental cross sections is compromised by making the reduction from four to three dimensions. Method: Simple, exactly-calculable, covariant models of a bound-state wave state wave function (a scalar boson made of two constituent-scalar bosons) with parameters chosen to represent a deuteron are used to investigate the accuracy of using different approximations to the nuclear wave function to compute the quasi-elastic scattering cross section. Four different versions of the wave function are defined (light-front spectator, light-front, light-front with scaling and non-relativi...
Computing Correct Truncated Excited State Wavefunctions
Bacalis, N C; Zang, J; Karaoulanis, D
2016-01-01
We demonstrate that, if a truncated expansion of a wave function is small, then the standard excited states computational method, of optimizing one root of a secular equation, may lead to an incorrect wave function - despite the correct energy according to the theorem of Hylleraas, Undheim and McDonald - whereas our proposed method [J. Comput. Meth. Sci. Eng. 8, 277 (2008)] (independent of orthogonality to lower lying approximants) leads to correct reliable small truncated wave functions. The demonstration is done in He excited states, using truncated series expansions in Hylleraas coordinates, as well as standard configuration-interaction truncated expansions.
Computing correct truncated excited state wavefunctions
Bacalis, N. C.; Xiong, Z.; Zang, J.; Karaoulanis, D.
2016-12-01
We demonstrate that, if a wave function's truncated expansion is small, then the standard excited states computational method, of optimizing one "root" of a secular equation, may lead to an incorrect wave function - despite the correct energy according to the theorem of Hylleraas, Undheim and McDonald - whereas our proposed method [J. Comput. Meth. Sci. Eng. 8, 277 (2008)] (independent of orthogonality to lower lying approximants) leads to correct reliable small truncated wave functions. The demonstration is done in He excited states, using truncated series expansions in Hylleraas coordinates, as well as standard configuration-interaction truncated expansions.
Channelopathies of skeletal muscle excitability
Cannon, Stephen C.
2016-01-01
Familial disorders of skeletal muscle excitability were initially described early in the last century and are now known to be caused by mutations of voltage-gated ion channels. The clinical manifestations are often striking, with an inability to relax after voluntary contraction (myotonia) or transient attacks of severe weakness (periodic paralysis). An essential feature of these disorders is fluctuation of symptoms that are strongly impacted by environmental triggers such as exercise, temperature, or serum K+ levels. These phenomena have intrigued physiologists for decades, and in the past 25 years the molecular lesions underlying these disorders have been identified and mechanistic studies are providing insights for therapeutic strategies of disease modification. These familial disorders of muscle fiber excitability are “channelopathies” caused by mutations of a chloride channel (ClC-1), sodium channel (NaV1.4), calcium channel (CaV1.1) and several potassium channels (Kir2.1, Kir2.6, Kir3.4). This review provides a synthesis of the mechanistic connections between functional defects of mutant ion channels, their impact on muscle excitability, how these changes cause clinical phenotypes, and approaches toward therapeutics. PMID:25880512
Channelopathies of skeletal muscle excitability.
Cannon, Stephen C
2015-04-01
Familial disorders of skeletal muscle excitability were initially described early in the last century and are now known to be caused by mutations of voltage-gated ion channels. The clinical manifestations are often striking, with an inability to relax after voluntary contraction (myotonia) or transient attacks of severe weakness (periodic paralysis). An essential feature of these disorders is fluctuation of symptoms that are strongly impacted by environmental triggers such as exercise, temperature, or serum K(+) levels. These phenomena have intrigued physiologists for decades, and in the past 25 years the molecular lesions underlying these disorders have been identified and mechanistic studies are providing insights for therapeutic strategies of disease modification. These familial disorders of muscle fiber excitability are "channelopathies" caused by mutations of a chloride channel (ClC-1), sodium channel (NaV1.4), calcium channel (CaV1.1), and several potassium channels (Kir2.1, Kir2.6, and Kir3.4). This review provides a synthesis of the mechanistic connections between functional defects of mutant ion channels, their impact on muscle excitability, how these changes cause clinical phenotypes, and approaches toward therapeutics. © 2015 American Physiological Society.
Tárkányi, F.; Ditrói, F.; Takács, S.; Hermanne, A.
2017-01-01
New experimental excitation functions for proton induced reactions on natW are presented in the 32-65 MeV energy range. The cross-sections for natW(p,xn)186,184m,184g,183, 182m,182g,181Re, natW(p,x)178W, natW(p,x)183,182, 180m, 177,176,175Ta, 175Hf and 177Lu were measured via an activation method by using a stacked-foil irradiation technique and high resolution gamma-ray spectroscopy. The results were compared with predicted values obtained with the nuclear reaction code TALYS (results taken from the TENDL 2014 and TENDL 2015 on-line libraries). Production routes of the medically relevant radionuclides 186Re, the 178W → 178Ta generator and 181W are discussed.
Sharma, M K; Prasad, R; Gupta, S; Musthafa, M M; Bhardwaj, H D; Sinha, A K
2003-01-01
In order to study complete and incomplete fusion in heavy ion induced reactions the experiment has been carried out for measuring excitation functions (EF's) for several reactions in the system sup 1 sup 2 C + sup 1 sup 2 sup 8 Te, in the energy range approx = 42 - 82 MeV, using activation technique. To the best of our knowledge EF's for presently measured reactions are being reported for the first time. The measured EF's have been compared with those calculated theoretically using codes CASCADE and ALICE-91. Effect of variation of parameters, of the codes, on calculated EF's has also been studied. The analysis of the present data indicates presence of contributions from incomplete fusion in some cases. In general, theoretical calculations agree well with the experimental data.
Energy Technology Data Exchange (ETDEWEB)
Tárkányi, F.; Ditrói, F.; Takács, S. [Institute of Nuclear Research (ATOMKI), Debrecen (Hungary); Hermanne, A., E-mail: aherman@vub.ac.be [Cyclotron Department, Vrije Universiteit Brussel, (VUB), Brussels (Belgium)
2017-01-15
New experimental excitation functions for proton induced reactions on {sup nat}W are presented in the 32–65 MeV energy range. The cross-sections for {sup nat}W(p,xn){sup 186,184m,184g,183,} {sup 182m,182g,181}Re, {sup nat}W(p,x){sup 178}W{sup ,} {sup nat}W(p,x){sup 183,182,} {sup 180m,} {sup 177,176,175}Ta, {sup 175}Hf and {sup 177}Lu were measured via an activation method by using a stacked-foil irradiation technique and high resolution gamma-ray spectroscopy. The results were compared with predicted values obtained with the nuclear reaction code TALYS (results taken from the TENDL 2014 and TENDL 2015 on-line libraries). Production routes of the medically relevant radionuclides {sup 186}Re, the {sup 178}W → {sup 178}Ta generator and {sup 181}W are discussed.
Gao, Li-Na; Sun, Yan; Sun, Zhu; Lacey, Roy A
2016-01-01
Experimental results of the rapidity distributions of protons and net-protons (protons minus antiprotons) emitted in gold-gold (Au-Au) and lead-lead (Pb-Pb) collisions, measured by a few collaborations at the alternating gradient synchrotron (AGS), super proton synchrotron (SPS), and relativistic heavy ion collider (RHIC), are described by a revised Landau hydrodynamic model. The values of squared speed-of-sound parameter $c^2_s$ are then extracted from the rapidity distribution widths of (net-)protons. The excitation function of $c^2_s$ of the interacting system in Au-Au and Pb-Pb collisions over an energy range from AGS to RHIC is obtained to show a local minimum or softest point in the equation of state (EoS) at the center-of-mass energy per nucleon pair $\\sqrt{s_{NN}}=8.8$ GeV which confirms our previous result.
Energy Technology Data Exchange (ETDEWEB)
Manenti, Simone, E-mail: simone.manenti@mi.infn.i [LASA, Universita degli Studi di Milano and INFN-Milano, via F.lli Cervi 201, I-20090 Segrate (Italy); Groppi, Flavia; Gandini, Andrea; Gini, Luigi [LASA, Universita degli Studi di Milano and INFN-Milano, via F.lli Cervi 201, I-20090 Segrate (Italy); Abbas, Kamel; Holzwarth, Uwe; Simonelli, Federica [Institute for Health and Consumer Protection, Joint Research Centre, European Commission, TP 500, I-21020 Ispra (Italy); Bonardi, Mauro, E-mail: mauro.bonardi@mi.infn.i [LASA, Universita degli Studi di Milano and INFN-Milano, via F.lli Cervi 201, I-20090 Segrate (Italy)
2011-01-15
Deuteron-induced nuclear reactions for generation of no-carrier-added Lu radionuclides were investigated using the stacked-foil activation technique on natural Yb targets at energies up to E{sub d}=18.18 MeV. Excitation functions of the reactions {sup nat}Yb(d,xn){sup 169,170,171,172,173,174g,174m,176m,177g}Lu and {sup nat}Yb(d,pxn){sup 169,175,177}Yb have been measured, among them three ({sup 169}Lu, {sup 174m}Lu and {sup 176m}Lu) are reported for the first time. The upper limit of the contamination from the long-lived metastable level {sup 177m}Lu was evaluated too. Thick-target yields for all investigated radionuclides are calculated.
Quasiparticle excitations in frustrated antiferromagnets
Energy Technology Data Exchange (ETDEWEB)
Trumper, Adolfo E. [Instituto de Fisica Rosario (CONICET) Universidad Nacional de Rosario, Boulevard 27 de Febrero 210 bis, 2000 Rosario (Argentina)]. E-mail: trumper@ifir.edu.ar; Gazza, Claudio J. [Instituto de Fisica Rosario (CONICET) Universidad Nacional de Rosario, Boulevard 27 de Febrero 210 bis, 2000 Rosario (Argentina); Manuel, Luis O. [Instituto de Fisica Rosario (CONICET) Universidad Nacional de Rosario, Boulevard 27 de Febrero 210 bis, 2000 Rosario (Argentina)]. E-mail: manuel@ifir.edu.ar
2004-12-31
We have computed the quasiparticle wave function corresponding to a hole injected in a triangular antiferromagnet. We have taken into account multi-magnon contributions within the self-consistent Born approximation. We have found qualitative differences, under sign reversal of the integral transfer t, regarding the multi-magnon components and the own existence of the quasiparticle excitations. Such differences are due to the subtle interplay between magnon-assisted and free hopping mechanisms. We conclude that the conventional quasiparticle picture can be broken by geometrical frustration without invoking spin liquid phases.
Lee, Soono; Laane, Jaane
1999-10-01
The ultraviolet absorption spectra of cyclobutanone, cyclopentanone and tetrahydrofuran-3-one were recorded and analyzed in the 28,000-44,000 cm-1 region. More than 40 absorption bands were assigned for cyclobutanone. These arise from combinations of three ring (waggings(out-of-plane waggings(out-of-plane wagging bands were found for cyclopentanone and tetrahydrofuran-3-one and the potential energy function for this vibration in cyclopentanone and tetrahydrofuran-3-one were recalculated.
Bastian, T H; Coenen, H H; Qaim, S M
2001-09-01
Excitation functions of the nuclear reactions 124Te(d,xn)124-125I were measured from their respective thresholds up to 14.0 MeV via the stacked-foil technique. Thin samples were prepared by electrolytic deposition of 99.8% enriched 124Te on Ti-backing. The excitation function of the 124Te(d,n)125I reaction was measured for the first time. The present data for the 124Te(d,2n)124I reaction are by an order of magnitude higher than the literature experimental data but are in good agreement with the results of a hybrid model calculation. From the measured cross sections, integral yields of 124,125I were calculated. The energy range Ed = 14 --> 10 MeV appears to be the best compromise between 124I-yield and 1251-impurity. The calculated 124I-yield amounts to 17.5 MBq/microA h and the 125I-impurity to 1.7%. A critical evaluation of the three nuclear routes for the production of 124I, viz. 124Te(d,2n)-, 124Te(p,n)- and 125Te(p,2n)-processes, is given. The reaction studied in this work proved to be least suitable. The 124Te(p,n)-reaction gives 124I of the highest radionuclidic purity, and a small-sized cyclotron is adequate for production purposes. The 125Te(p,2n)-reaction is more suitable at a medium-sized cyclotron: the yield of 124I is four times higher than in the other two reactions but the level of 0.9% 125I-impurity is relatively high.
Hydrogen Bonds in Excited State Proton Transfer
Horke, D. A.; Watts, H. M.; Smith, A. D.; Jager, E.; Springate, E.; Alexander, O.; Cacho, C.; Chapman, R. T.; Minns, R. S.
2016-10-01
Hydrogen bonding interactions between biological chromophores and their surrounding protein and solvent environment significantly affect the photochemical pathways of the chromophore and its biological function. A common first step in the dynamics of these systems is excited state proton transfer between the noncovalently bound molecules, which stabilizes the system against dissociation and principally alters relaxation pathways. Despite such fundamental importance, studying excited state proton transfer across a hydrogen bond has proven difficult, leaving uncertainties about the mechanism. Through time-resolved photoelectron imaging measurements, we demonstrate how the addition of a single hydrogen bond and the opening of an excited state proton transfer channel dramatically changes the outcome of a photochemical reaction, from rapid dissociation in the isolated chromophore to efficient stabilization and ground state recovery in the hydrogen bonded case, and uncover the mechanism of excited state proton transfer at a hydrogen bond, which follows sequential hydrogen and charge transfer processes.
Rowan, D. R.
1989-01-01
The development and implementation of a C-band exciter for use with the Block IV Receiver-Exciter Subsystem at Deep Space Station 14 (DSS-14) has been completed. The exciter supplements the standard capabilities of the Block IV system by providing a drive signal for the C-band transmitter while generating coherent translation frequencies for C-band (5-GHz) to S-band (2.2- to 2.3-GHz) Doppler extraction, C-band to L-band (1.6-GHz) zero delay measurements, and a level calibrated L-band test signal. Exciter functions are described, and a general explanation and description of the C-band uplink controller is presented.
Dynamics in γ-Fe_{2}O_{3} nanoparticles studied by time-of-flight polarized neutron scattering
DEFF Research Database (Denmark)
Kuhn, L.T.; Lefmann, K.; Klausen, S.N.;
2004-01-01
The inelastic neutron-scattering signal from magnetic nanoparticles contains information on magnetic dynamics like superparamagnetic relaxation and collective magnetic excitations. Often another, very broad quasi-elastic component is observed in addition. We have studied this quasi-elastic neutro...... of disordered surface spins and vibrations of individual nanoparticles. (C) 2004 Elsevier B.V. All rights reserved....
Hardness and excitation energy
Indian Academy of Sciences (India)
Á Nagy
2005-09-01
The concept of the ensemble Kohn-Sham hardness is introduced. It is shown that the first excitation energy can be given by the Kohn-Sham hardness (i.e. the energy difference of the ground-state lowest unoccupied and highest occupied levels) plus an extra term coming from the partial derivative of the ensemble exchange-correlation energy with respect to the weighting factor in the limit → 0. It is proposed that the first excitation energy can be used as a reactivity index instead of the hardness.
Agranovich, Vladimir M
2009-01-01
During the last decade our expertise in nanotechnology has advanced considerably. The possibility of incorporating in the same nanostructure different organic and inorganic materials has opened up a promising field of research, and has greatly increased the interest in the study of properties of excitations in organic materials. In this book not only the fundamentals of Frenkel exciton and polariton theory are described, but also the electronic excitations and electronic energytransfers in quantum wells, quantum wires and quantum dots, at surfaces, at interfaces, in thin films, in multilayers,
Population of highly excited intermediate resonance states by electron transfer and excitation
Energy Technology Data Exchange (ETDEWEB)
Schuch, R. (Manne Siegbahn Institute of Physics, S-104 05 Stockholm, Sweden (SE)); Justiniano, E. (Department of Physics, East Carolina University, Greenville, North Carolina 27858-4353 (USA)); Schulz, M.; Datz, S.; Dittner, P.F.; Giese, J.P.; Krause, H.F.; Schoene, H.; Vane, R. (Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6377 (USA)); Shafroth, S. (Department of Physics, North Carolina University, Chapel Hill, North Carolina 27599-3255 (USA))
1991-05-01
Coincidences between two sulfur {ital K} x rays were detected from collisions of hydrogenlike S ions with H{sub 2} gas in the projectile energy range between 150 and 225 MeV. These {ital K} x rays are emitted in the decay of doubly excited states formed in the collisions via transfer and excitation. The excitation function for two coincident {ital K}{beta} transitions peaks at about 175 MeV, slightly above the expected {ital KMM} resonance energy for resonant transfer and excitation (RTE). This demonstrates the occurrence of {Delta}{ital N}{ge}2 transitions (i.e., {ital KMM} and higher resonances) in the RTE process. The cross sections for the population of the very highly excited states are higher than those predicted by theoretical calculations that use dielectronic recombination rates folded with the Compton profile for the bound electrons.
Excitation Methods for Bridge Structures
Energy Technology Data Exchange (ETDEWEB)
Farrar, C.R.; Duffy, T.A.; Cornwell, P.J.; Doebling, S.W.
1999-02-08
This paper summarizes the various methods that have been used to excited bridge structures during dynamic testing. The excitation methods fall into the general categories of ambient excitation methods and measured-input excitation methods. During ambient excitation the input to the bridge is not directly measured. In contrast, as the category label implies, measured-input excitations are usually applied at a single location where the force input to the structure can be monitored. Issues associated with using these various types of measurements are discussed along with a general description of the various excitation methods.
Pantlen, H; Runge, M; Luckmann, E
1980-01-01
In 18 patients the influence of aprindine on sinus node function has been evaluated. The criteria were heart rate in spontaneous rhythm, sinus node recovery time (SRT), and the warm-up period after atrial stimulation with frequencies between 90 and 140/min. After aprindine the spontaneous rate increased significantly, whereas SRT and the warm-up period were not affected significantly. The patients with sinu-atrial disease showed a shortening of the spontaneous cycle-length and a decrease in SRT after aprindine. The results are discussed regarding the electrophysiological characteristics of the sinus node (slow current, automaticity) and their changes produced by stimulation and aprindine.
Fuzzballs with internal excitations
Energy Technology Data Exchange (ETDEWEB)
Kanitscheider, Ingmar; Skenderis, Kostas; Taylor, Marika [Institute for Theoretical Physics, University of Amsterdam, Valckenierstraat 65, 1018XE Amsterdam (Netherlands)
2007-06-15
We construct general 2-charge D1-D5 horizon-free non-singular solutions of IIB supergravity on T{sup 4} and K3 describing fuzzballs with excitations in the internal manifold; these excitations are characterized by arbitrary curves. The solutions are obtained via dualities from F1-P solutions of heterotic and type IIB on T{sup 4} for the K3 and T{sup 4} cases, respectively. We compute the holographic data encoded in these solutions, and show that the internal excitations are captured by vevs of chiral primaries associated with the middle cohomology of T{sup 4} or K3. We argue that each geometry is dual to a specific superposition of R ground states determined in terms of the Fourier coefficients of the curves defining the supergravity solution. We compute vevs of chiral primaries associated with the middle cohomology and show that they indeed acquire vevs in the superpositions corresponding to fuzzballs with internal excitations, in accordance with the holographic results. We also address the question of whether the fuzzball program can be implemented consistently within supergravity.
Excitation of Stellar Pulsations
DEFF Research Database (Denmark)
Houdek, G.
2012-01-01
In this review I present an overview of our current understanding of the physical mechanisms that are responsible for the excitation of pulsations in stars with surface convection zones. These are typically cooler stars such as the δ Scuti stars, and stars supporting solar-like oscillations....
Decoherence at constant excitation
Torres, J. M.; Sadurní, E.; Seligman, T. H.
2012-02-01
We present a simple exactly solvable extension of the Jaynes-Cummings model by adding dissipation. This is done such that the total number of excitations is conserved. The Liouville operator in the resulting master equation can be reduced to blocks of 4×4 matrices.
Decoherence at constant excitation
Torres, Juan Mauricio; Seligman, Thomas H
2011-01-01
We present a simple exactly solvable extension of of the Jaynes-Cummings model by adding dissipation. This is done such that the total number of excitations is conserved. The Liouville operator in the resulting master equation can be reduced to blocks of $4\\times 4$ matrices.
Parcell, L. A.; Mceachran, R. P.; Stauffer, A. D.
1990-01-01
The differential and total cross section for the excitation of the 3s1P10 and 3p1P1 states of neon by positron impact were calculated using a distorted-wave approximation. The results agree well with experimental conclusions.
Hu, Yi; Thomas, Michael B; Jinadasa, R G Waruna; Wang, Hong; D'Souza, Francis
2017-09-18
Simultaneous occurrence of energy and electron transfer events involving different acceptor sites in a newly assembled supramolecular triad comprised of covalently linked free-base porphyrin-zinc porphyrin dyad, H2 P-ZnP axially coordinated to electron acceptor fullerene, has been successfully demonstrated. The dyad was connected through the β-pyrrole positions of the porphyrin macrocycle instead of the traditionally used meso-positions for better electronic communication. Interestingly, the β-pyrrole functionalization modulated the optical properties to such an extent that it was possible to almost exclusively excite the zinc porphyrin entity in the supramolecular triad. The measured binding constant for the complex with 1:1 molecular stoichiometry was in the order of 10(4) m(-1) revealing moderately stable complex formation. An energy level diagram constructed using optical, electrochemical and computational results suggested that both the anticipated energy and electron events are thermodynamically feasible in the triad. Consequently, it was possible to demonstrate occurrence of excited state energy transfer to the covalently linked H2 P, and electron transfer to the coordinated ImC60 from studies involving steady-state and time-resolved emission, and femto- and nanosecond transient absorption studies. The estimated energy transfer was around 67 % in the dyad with a rate constant of 1.1×10(9) s(-1) . In the supramolecular triad, the charge separated state was rather long-lived although it was difficult to arrive the exact lifetime of charge separated state from nanosecond transient spectral studies due to overlap of strong triplet excited signals of porphyrin in the monitoring wavelength window. Nevertheless, simultaneous occurrence of energy and electron transfer in the appropriately positioned energy and electron acceptor entities in a supramolecular triad was possible to demonstrate in the present study, a step forward to unraveling the complex
Excited-State Effective Masses in Lattice QCD
Energy Technology Data Exchange (ETDEWEB)
George Fleming, Saul Cohen, Huey-Wen Lin
2009-10-01
We apply black-box methods, i.e. where the performance of the method does not depend upon initial guesses, to extract excited-state energies from Euclidean-time hadron correlation functions. In particular, we extend the widely used effective-mass method to incorporate multiple correlation functions and produce effective mass estimates for multiple excited states. In general, these excited-state effective masses will be determined by finding the roots of some polynomial. We demonstrate the method using sample lattice data to determine excited-state energies of the nucleon and compare the results to other energy-level finding techniques.
Modeling short-pulse laser excitation of dielectric materials
DEFF Research Database (Denmark)
Wædegaard, Kristian Juncher; Sandkamm, Ditte Både; Haahr-Lillevang, Lasse
2014-01-01
A theoretical description of ultrashort-pulse laser excitation of dielectric materials based on strong-field excitation in the Keldysh picture combined with a multiple-rateequation model for the electronic excitation including collisional processes is presented. The model includes light attenuation...... in a self-consistent manner and changing optical properties described in a Drude picture. The model can be used to calculate the electronic excitation as a function of time and depth, and from these quantities the time-dependent optical parameters as well as the ablation depth can be derived....... The simulations provide insight into the excitation and propagation dynamics of short-pulse excitation and show that at increasing fluence the excitation becomes localized near the material surface and gives rise to strongmodifications of the optical properties of the material....
Passaniti, Paolo; Maestri, Mauro; Ceroni, Paola; Bergamini, Giacomo; Vögtle, Fritz; Fakhrnabavi, Hassan; Lukin, Oleg
2007-04-01
We report the photophysical properties (absorption and emission spectra, quantum yield, and lifetime) of five dendrimers of first generation based on a TREN (tris(2-aminoethyl)amine) skeleton functionalized at the periphery with naphthyl and/or 5-dimethylamino-1-naphthalenesulfonamide (hereafter called dansyl) chromophores. Each dendrimer comprises one tertiary amine unit in the core and three branches carrying a sulfonimido unit at the periphery, each one substituted by two identical or different moieties. In particular, TD6 and TN6 contain dansyl (D) or naphthyl (N) units, respectively, while TD3B3, TN3B3 and TN3D3 contain dansyl, naphthyl or benzyl (B) units at the periphery. The spectroscopic behaviour of these dendrimers has been investigated in acetonitrile solution and compared with that of reference compounds. For all dendrimers the absorption bands are red shifted compared to those of monomeric naphthyl and dansyl reference compounds. Moreover, the intense naphthyl and dansyl fluorescence is greatly quenched because of strong interactions between the two aromatic moieties linked by a sulfonimido unit. Protonation of the amine units of the dendrimers by addition of CF(3)SO(3)H (triflic) acid causes a decrease in intensity of the luminescence and a change in the shape of the emission bands. The shapes of the titration curves depend on the dendrimer, but in any case the effect of acid can be fully reversed by successive addition of base (tributylamine). The obtained results reveal that among the intradendrimer interactions the most important one is that taking place (via mesomeric interaction) between the various chromophores and a pair of sulfonimido groups.
Energy Technology Data Exchange (ETDEWEB)
Rurarz, E. [Soltan Inst. for Nuclear Studies, Otwock-Swierk (Poland)
1994-12-31
This report describes investigations of the excitation functions of the proton induced reactions on 14 targets (Mn, Co, Br, Rb, {sup 99}Tc, {sup 113}Cd, {sup 114}Cd, Cd, I, Cs, Ta, {sup 206,207,208}Pb) leading directly or indirectly to the formation of radionuclides {sup 52}Fe, {sup 77}Br, {sup 82}Rb, {sup 97}Ru, {sup 111}In, {sup 123}I, {sup 127}Xe, {sup 128}Cs, {sup 178}Ta and {sup 201}Tl frequently used in diagnostic procedures of nuclear medicine. The measurements of the excitation functions were made over a wide proton energy range from the reaction threshold up to 100 MeV using the stacked foil (or pellet) technique. Small energy steps were used to allow for accurate determination of the structure of excitation functions. For {sup 97}Ru, {sup 111}In and {sup 127}Xe formation with protons, new reaction channels and targets were used and data concerning this method are published for the first time. The data for {sup 52}Fe, {sup 77}Br, {sup 82}Rb, {sup 123}I, {sup 128}Cs and {sup 201}Tl obtained in the present work for the E{sub p}=70-100 MeV region are also published for the first time. The measured excitation functions for the formation of desired (and undesired) radionuclides (altogether 28 excitation functions) are compared with the theoretical ones calculated on the basis of a hybrid model of nuclear reactions in the form of the Overlaid Alice computer code. In order to determine the contribution of the competitive reaction channels to the purity of the produced, desired radionuclide, the excitation functions of the accompanying reactions were also calculated. The 122 calculated excitation functions for the possible contaminant are given. The comparison of experimental excitation functions with the results of model calculations showed satisfactory agreement; no parameter adjustment for individual reaction products was undertaken. Production yields for 28 radionuclides mentioned above were determined (author). 262 refs, 65 figs, 34 tabs.
Furrer, Albert; Waldmann, Oliver
2013-01-01
Magnetic clusters, i.e., assemblies of a finite number (between two or three and several hundred) of interacting spin centers which are magnetically decoupled from their environment, can be found in many materials ranging from inorganic compounds and magnetic molecules to artificial metal structures formed on surfaces and metalloproteins. Their magnetic excitation spectra are determined by the nature of the spin centers and of the magnetic interactions, and the particular arrangement of the mutual interaction paths between the spin centers. Small clusters of up to four magnetic ions are ideal model systems in which to examine the fundamental magnetic interactions, which are usually dominated by Heisenberg exchange, but often complemented by anisotropic and/or higher-order interactions. In large magnetic clusters, which may potentially deal with a dozen or more spin centers, there is the possibility of novel many-body quantum states and quantum phenomena. In this review the necessary theoretical concepts and experimental techniques to study the magnetic cluster excitations and the resulting characteristic magnetic properties are introduced, followed by examples of small clusters, demonstrating the enormous amount of detailed physical information that can be retrieved. The current understanding of the excitations and their physical interpretation in the molecular nanomagnets which represent large magnetic clusters is then presented, with a section devoted to the subclass of single-molecule magnets, distinguished by displaying quantum tunneling of the magnetization. Finally, there is a summary of some quantum many-body states which evolve in magnetic insulators characterized by built-in or field-induced magnetic clusters. The review concludes by addressing future perspectives in the field of magnetic cluster excitations.
Synchronization of chaos in non-identical parametrically excited systems
Energy Technology Data Exchange (ETDEWEB)
Idowu, B.A. [Department of Physics, Lagos State University, Ojo (Nigeria)], E-mail: babaidowu@yahoo.com; Vincent, U.E. [Department of Physics, Olabisi Onabanjo University, P.M.B 2002, Ago-Iwoye (Nigeria)], E-mail: ue_vincent@yahoo.com; Njah, A.N. [Department of Physics, University of Agriculture, Abeokuta (Nigeria)
2009-03-15
In this paper, we investigate the synchronization of chaotic systems consisting of non-identical parametrically excited oscillators. The active control technique is employed to design control functions based on Lyapunov stability theory and Routh-Hurwitz criteria so as to achieve global chaos synchronization between a parametrically excited gyroscope and each of the parametrically excited pendulum and Duffing oscillator. Numerical simulations are implemented to verify the results.
Collective excitations of sup 3 He clusters
Energy Technology Data Exchange (ETDEWEB)
Serra, Ll.; Garcias, F. (Universidad de las Islas Baleares, Palma de Mallorca (Spain). Dept. de Fisica); Barranco, M. (Barcelona Univ. (Spain). Dept. de Estructura y Constituyentes de la Materia); Navarro, J. (Valencia Univ. (Spain). Dept. de Fisica Atomica, Molecular y Nuclear Consejo Superior de Investigaciones Cientificas, Valencia (Spain). Inst. de Fisica Corpuscular); Giai, V. (Paris-11 Univ., 91 - Orsay (France). Div. de Physique Theorique)
1991-01-01
Collective excitations of {sup 3}He clusters are studied by treating the cluster as a quantum liquid drop. We have used the Random-Phase Approximation sum rules technique within a Density Functional Formalism. Results for L=2 to 10 surface modes and the L=0 volume mode are presented. (orig.).
Motor axon excitability during Wallerian degeneration
DEFF Research Database (Denmark)
Moldovan, Mihai; Alvarez, Susana; Krarup, Christian
2008-01-01
, action potential propagation and structural integrity of the distal segment are maintained. The aim of this study was to investigate in vivo the changes in membrane function of motor axons during the 'latent' phase of Wallerian degeneration. Multiple indices of axonal excitability of the tibial nerve...
Statistical dynamo theory: Mode excitation.
Hoyng, P
2009-04-01
We compute statistical properties of the lowest-order multipole coefficients of the magnetic field generated by a dynamo of arbitrary shape. To this end we expand the field in a complete biorthogonal set of base functions, viz. B= summation operator_{k}a;{k}(t)b;{k}(r) . The properties of these biorthogonal function sets are treated in detail. We consider a linear problem and the statistical properties of the fluid flow are supposed to be given. The turbulent convection may have an arbitrary distribution of spatial scales. The time evolution of the expansion coefficients a;{k} is governed by a stochastic differential equation from which we infer their averages a;{k} , autocorrelation functions a;{k}(t)a;{k *}(t+tau) , and an equation for the cross correlations a;{k}a;{l *} . The eigenfunctions of the dynamo equation (with eigenvalues lambda_{k} ) turn out to be a preferred set in terms of which our results assume their simplest form. The magnetic field of the dynamo is shown to consist of transiently excited eigenmodes whose frequency and coherence time is given by Ilambda_{k} and -1/Rlambda_{k} , respectively. The relative rms excitation level of the eigenmodes, and hence the distribution of magnetic energy over spatial scales, is determined by linear theory. An expression is derived for |a;{k}|;{2}/|a;{0}|;{2} in case the fundamental mode b;{0} has a dominant amplitude, and we outline how this expression may be evaluated. It is estimated that |a;{k}|;{2}/|a;{0}|;{2} approximately 1/N , where N is the number of convective cells in the dynamo. We show that the old problem of a short correlation time (or first-order smoothing approximation) has been partially eliminated. Finally we prove that for a simple statistically steady dynamo with finite resistivity all eigenvalues obey Rlambda_{k}<0 .
Apparatus for photon excited catalysis
Saffren, M. M. (Inventor)
1977-01-01
An apparatus is described for increasing the yield of photonically excited gas phase reactions by extracting excess energy from unstable, excited species by contacting the species with the surface of a finely divided solid.
Araujo, Gabriela C; Silva, Ricardo H T; Scott, Luis P B; Araujo, Alexandre S; Souza, Fatima P; de Oliveira, Ronaldo Junio
2016-12-01
The human respiratory syncytial virus (hRSV) is the major cause of lower respiratory tract infection in children and elderly people worldwide. Its genome encodes 11 proteins including SH protein, whose functions are not well known. Studies show that SH protein increases RSV virulence degree and permeability to small compounds, suggesting it is involved in the formation of ion channels. The knowledge of SH structure and function is fundamental for a better understanding of its infection mechanism. The aim of this study was to model, characterize, and analyze the structural behavior of SH protein in the phospholipids bilayer environment. Molecular modeling of SH pentameric structure was performed, followed by traditional molecular dynamics (MD) simulations of the protein immersed in the lipid bilayer. Molecular dynamics with excited normal modes (MDeNM) was applied in the resulting system in order to investigate long time scale pore dynamics. MD simulations support that SH protein is stable in its pentameric form. Simulations also showed the presence of water molecules within the bilayer by density distribution, thus confirming that SH protein is a viroporin. This water transport was also observed in MDeNM studies with histidine residues of five chains (His22 and His51), playing a key role in pore permeability. The combination of traditional MD and MDeNM was a very efficient protocol to investigate functional conformational changes of transmembrane proteins that act as molecular channels. This protocol can support future investigations of drug candidates by acting on SH protein to inhibit viral infection. Graphical Abstract The ion channel of the human respiratory syncytial virus (hRSV) small hydrophobic protein (SH) transmembrane domainᅟ.
Excited random walks: results, methods, open problems
Kosygina, Elena
2012-01-01
We consider a class of self-interacting random walks in deterministic or random environments, known as excited random walks or cookie walks, on the d-dimensional integer lattice. The main purpose of this paper is two-fold: to give a survey of known results and some of the methods and to present several new results. The latter include functional limit theorems for transient one-dimensional excited random walks in bounded i.i.d. cookie environments as well as some zero-one laws. Several open problems are stated.
Get excited: reappraising pre-performance anxiety as excitement.
Brooks, Alison Wood
2014-06-01
Individuals often feel anxious in anticipation of tasks such as speaking in public or meeting with a boss. I find that an overwhelming majority of people believe trying to calm down is the best way to cope with pre-performance anxiety. However, across several studies involving karaoke singing, public speaking, and math performance, I investigate an alternative strategy: reappraising anxiety as excitement. Compared with those who attempt to calm down, individuals who reappraise their anxious arousal as excitement feel more excited and perform better. Individuals can reappraise anxiety as excitement using minimal strategies such as self-talk (e.g., saying "I am excited" out loud) or simple messages (e.g., "get excited"), which lead them to feel more excited, adopt an opportunity mind-set (as opposed to a threat mind-set), and improve their subsequent performance. These findings suggest the importance of arousal congruency during the emotional reappraisal process.
Directory of Open Access Journals (Sweden)
Petra Maria Hermann
2014-12-01
Full Text Available TThe aging brain can undergo a range of changes varying from subtle structural and physiological changes causing only minor functional decline under healthy normal aging conditions, to severe cognitive or neurological impairment associated with extensive loss of neurons and circuits due to age-associated neurodegenerative disease conditions. Understanding how biological aging processes affect the brain and how they contribute to the onset and progress of age-associated neurodegenerative diseases is a core research goal in contemporary neuroscience. This review focuses on the idea that changes in intrinsic neuronal electrical excitability associated with (peroxidation of membrane lipids and activation of phospholipase A2 (PLA2 enzymes are an important mechanism of learning and memory failure under normal aging conditions. Specifically, in the context of this special issue on the Biology of cognitive aging we (1 portray the opportunities offered by the identifiable neurons and behaviorally characterized neural circuits of the freshwater snail Lymnaea stagnalis in neuronal aging research and (2 recapitulate recent insights indicating a key role of lipid peroxidation-induced PLA2 as instruments of aging, oxidative stress and inflammation in age-associated neuronal and memory impairment in this model system. The findings are discussed in view of accumulating evidence suggesting involvement of analogous mechanisms in the etiology of age-associated dysfunction and disease of the human and mammalian brain.
Titarenko, Yu E; Pavlov, K V; Titarenko, A Yu; Zhivun, V M; Chauzova, M V; Ignatyuk, A V; Mashnik, S G; Leray, S; Boudard, A; David, J -C; Mancusi, D; Cugnon, J; Yariv, Y; Nishihara, K; Matsuda, N; Kumawat, H; Stankovsky, A Yu
2015-01-01
Due to potential level of energy intensity 178m2Hf is an extremely interesting isomer. One possible way to produce this isomer is irradiation of nat-Ta or nat-W samples with high energy protons. Irradiation of nat-Ta and nat-W samples performed for other purposes provides an opportunity to study the corresponding reactions. This paper pre-sents the 178m2Hf independent production cross sections for both targets measured by the gamma-ray spectrometry method. The reaction excitation functions have been obtained for the proton energies from 40 up to 2600 MeV. The experimental results were compared with calculations by various versions of the intranuclear cascade model in the well-known codes: ISABEL, Bertini, INCL4.5+ABLA07, PHITS, CASCADE07 and CEM03.02. The isomer ratio for the nat-Ta(p,x)178m2Hf reaction is evaluated on the basis of the available data.
Zhang, Xing; Herbert, John M.
2015-12-01
We revisit the formalism of the spin-adapted, spin-flip (SA-SF) configuration-interaction singles (CIS) method based on a tensor equation-of-motion formalism that affords proper spin eigenstates without sacrificing single-reference simplicity. Matrix elements for SA-SF-CIS are then modified in a manner similar to collinear spin-flip time-dependent density functional theory (SF-TDDFT), to include a DFT exchange-correlation correction. The performance of this method, which we call SA-SF-DFT, is evaluated numerically and we find that it systematically improves the energies of electronic states that exhibit significant spin contamination within the conventional SF-TDDFT approach. The new method cures the state assignment problem that plagues geometry optimizations and ab initio molecular dynamics simulations using traditional SF-TDDFT, without sacrificing computational efficiency, and furthermore provides correct topology at conical intersections, including those that involve the ground state, unlike conventional TDDFT. As such, SA-SF-DFT appears to be a promising method for generating excited-state potential energy surfaces at DFT cost.
Bauer, F
2004-01-01
Excitation functions of the spin correlation coefficients A_{NN}(p_{lab},theta_{c.m.}), A_{SS}(p_{lab},theta_{c.m.}), and A_{SL}(p_{lab},theta_{c.m.}) have been measured with the polarized proton beam of the Cooler Synchrotron COSY and an internal polarized atomic beam target. Data were taken continuously during the acceleration for proton momenta p_{lab} ranging from 1000 to 3300 MeV/c (kinetic energies T_{lab} 450 - 2500 MeV) as well as for discrete momenta of 1430 MeV/c and above 2000 MeV/c covering angles theta_{c.m.} between 30 deg and 90 deg. The data are of high internal consistency. Whereas A_{SL}(p_{lab,}theta_{c.m.}) is small and without structures in the whole range, A_{NN} and even more A_{SS} show a pronounced energy dependence. The angular distributions for A_{SS} are at variance with predictions of existing phase shift analyses at energies beyond 800 MeV. The impact of our results on phase shift solutions is discussed. The direct reconstruction of the scattering amplitudes from all available pp...
Wallner, A; Priller, A; Steier, P; Vonach, H; Chuvaev, S V; Filatenkov, A A; Ikeda, Y; Mertens, G; Rochow, W
2003-01-01
A new accurate measurement of the sup 2 sup 7 Al(n,2n) sup 2 sup 6 Al excitation function leading to the ground state of sup 2 sup 6 Al(t sub 1 sub / sub 2 =7.1 x 10 sup 5 years) in the near-threshold region (E sub t sub h =13.55 MeV) was performed, with the goal to achieve relative cross-sections with the highest accuracy possible using proven methods. In addition, the measurements were also designed to provide good absolute cross-section values, since absolute cross-sections are important for radioactive waste predictions in future fusion reactor materials. Samples of Al metal were irradiated with neutrons in the energy range near threshold (E sub n =13.5-14.8 MeV) in Vienna and St. Petersburg, and at 14.8 MeV in Tokai-mura. In addition, irradiations with neutrons of higher energies (17 and 19 MeV) were performed in Tuebingen, to obtain also cross-section values well above threshold. The amount of sup 2 sup 6 Al produced during the irradiations was measured via accelerator mass spectrometry (AMS). With this...
Charge-displacement analysis for excited states
Energy Technology Data Exchange (ETDEWEB)
Ronca, Enrico, E-mail: enrico@thch.unipg.it; Tarantelli, Francesco, E-mail: francesco.tarantelli@unipg.it [Istituto CNR di Scienze e Tecnologie Molecolari, via Elce di Sotto 8, I-06123 Perugia (Italy); Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, via Elce di Sotto 8, I-06123 Perugia (Italy); Pastore, Mariachiara, E-mail: chiara@thch.unipg.it; Belpassi, Leonardo; De Angelis, Filippo [Istituto CNR di Scienze e Tecnologie Molecolari, via Elce di Sotto 8, I-06123 Perugia (Italy); Angeli, Celestino; Cimiraglia, Renzo [Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Ferrara, via Borsari 46, I-44100 Ferrara (Italy)
2014-02-07
We extend the Charge-Displacement (CD) analysis, already successfully employed to describe the nature of intermolecular interactions [L. Belpassi et al., J. Am. Chem. Soc. 132, 13046 (2010)] and various types of controversial chemical bonds [L. Belpassi et al., J. Am. Chem. Soc. 130, 1048 (2008); N. Salvi et al., Chem. Eur. J. 16, 7231 (2010)], to study the charge fluxes accompanying electron excitations, and in particular the all-important charge-transfer (CT) phenomena. We demonstrate the usefulness of the new approach through applications to exemplary excitations in a series of molecules, encompassing various typical situations from valence, to Rydberg, to CT excitations. The CD functions defined along various spatial directions provide a detailed and insightful quantitative picture of the electron displacements taking place.