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)
Maccari, Attilio
2003-03-01
The asymptotic perturbation (AP) method is applied to the study of the nonlinear Klein-Gordon equation in 3+1 dimensions with harmonic potential and external periodic excitation supposed to be in primary resonance with the frequency of a generic mode. The AP method uses two different procedures for the solutions: introducing an asymptotic temporal rescaling and balancing of the harmonic terms with a simple iteration. Standard quantum mechanics can be used to derive the lowest order approximate solution and amplitude and phase modulation equations are obtained. External force-response and frequency-response curves are found and the existence of dromions trapped in bound states is demonstrated.
Yamazaki, T
2000-01-01
A new type of nuclear spectroscopy to study hadron-nucleus bound states is described. The first successful experiment was to search for deeply bound pi sup - states in heavy nuclei using the sup 2 sup 0 sup 8 Pb(d, sup 3 He) reaction at GSI, in which a narrow peak arising from the 2p pi sup - orbital coupled with the neutron-hole states was observed at 135 MeV excitation energy. An improved experiment has just been carried out to separately identify the 1s and 2p pi sup - states. These experiments provide important information on the local potential strength, from which the effective mass of pi sup - is deduced to be 20 MeV. This method will be extended to search for eta and omega bound states as well as for K sup - bound states. The advantage of the bound-state spectroscopy versus invariant mass spectroscopy is emphasized.
Hoyer, Paul
2017-05-01
Bound state poles in the S-matrix of perturbative QED are generated by the divergence of the expansion in α . The perturbative corrections are necessarily singular when expanding around free, {O}( α ^0 ) in and out states that have no overlap with finite-sized atomic wave functions. Nevertheless, measurables such as binding energies do have well-behaved expansions in powers of α (and log α ). It is desirable to formulate the concept of "lowest order" for gauge theory bound states such that higher order corrections vanish in the α → 0 limit. This may allow to determine a lowest order term for QCD hadrons which incorporates essential features such as confinement and chiral symmetry breaking, and thus can serve as the starting point of a useful perturbative expansion. I discuss a "Born" (no loop, lowest order in \\hbar ) approximation. Born level states are bound by gauge fields which satisfy the classical field equations. Gauss' law determines a distinct field A^0({\\varvec{x}}) for each instantaneous position of the charges. A Poincaré covariant boundary condition for the gluon field leads to a confining potential for q\\bar{q} and qqq states. In frames where the bound state is in motion the classical gauge field is obtained by a Lorentz boost of the rest frame field.
Bound states and the Bekenstein bound
Energy Technology Data Exchange (ETDEWEB)
Bousso, Raphael
2003-10-16
We explore the validity of the generalized Bekenstein bound, S<= pi M a. We define the entropy S as the logarithm of the number of states which have energy eigenvalue below M and are localized to a flat space region of width alpha. If boundary conditions that localize field modes are imposed by fiat, then the bound encounters well-known difficulties with negative Casimir energy and large species number, as well as novel problems arising only in the generalized form. In realistic systems, however, finite-size effects contribute additional energy. We study two different models for estimating such contributions. Our analysis suggests that the bound is both valid and nontrivial if interactions are properly included, so that the entropy S counts the bound states of interacting fields.
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
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
Parity lifetime of bound states in a proximitized semiconductor nanowire
DEFF Research Database (Denmark)
Higginbotham, Andrew Patrick; Albrecht, Sven Marian; Kirsanskas, Gediminas
2015-01-01
superconductor layer, yielding an isolated, proximitized nanowire segment. We identify Andreev-like bound states in the semiconductor via bias spectroscopy, determine the characteristic temperatures and magnetic fields for quasiparticle excitations, and extract a parity lifetime (poisoning time) of the bound...... state in the semiconductor exceeding 10 ms....
Wronskian method for bound states
Energy Technology Data Exchange (ETDEWEB)
Fernandez, Francisco M, E-mail: fernande@quimica.unlp.edu.ar [INIFTA (UNLP, CONICET), Division Quimica Teorica, Boulevard 113 S/N, Sucursal 4, Casilla de Correo 16, 1900 La Plata (Argentina)
2011-05-15
We propose a simple and straightforward method based on Wronskians for the calculation of bound-state energies and wavefunctions of one-dimensional quantum-mechanical problems. We explicitly discuss the asymptotic behaviour of the wavefunction and show that the allowed energies make the divergent part vanish. As illustrative examples we consider an exactly solvable model, the Gaussian potential well, and a two-well potential proposed earlier for the interpretation of the infrared spectrum of ammonia.
Bound anionic states of adenine
Energy Technology Data Exchange (ETDEWEB)
Haranczyk, Maciej; Gutowski, Maciej S; Li, Xiang; Bowen, Kit H
2007-03-20
Anionic states of nucleic acid bases are involved in DNA damage by low-energy electrons and in charge transfer through DNA. Previous gas phase studies of free, unsolvated nucleic acid base parent anions probed only dipole-bound states, which are not present in condensed phase environments, but did not observe valence anionic states, which for purine bases, are thought to be adiabatically unbound. Contrary to this expectation, we have demonstrated that some thus far ignored tautomers of adenine, which result from enamine-imine transformations, support valence anionic states with electron vertical detachment energies as large as 2.2 eV, and at least one of these anionic tautomers is adiabatically bound. Moreover, we predict that the new anionic tautomers should also dominate in solutions and should be characterized by larger values of electron vertical detachment energy than the canonical valence anion. All of the new-found anionic tautomers might be formed in the course of dissociative electron attachment followed by a hydrogen atom attachment to a carbon atom, and they might affect the structure and properties of DNA and RNA exposed to low-energy electrons. The discovery of these valence anionic states of adenine was facilitated by the development of: (i) a new experimental method for preparing parent anions of nucleic acid bases for photoelectron experiments, and (ii) a new combinatorial/ quantum chemical approach for identification of the most stable tautomers of organic molecules. The computational portion of this work was supported by the: (i) Polish State Committee for Scientific Research (KBN) Grants: DS/8000-4-0140-7 (M.G.) and N204 127 31/2963 (M.H.), (ii) European Social Funds (EFS) ZPORR/2.22/II/2.6/ARP/U/2/05 (M.H.), and (iii) US DOE Office of Biological and Environmental Research, Low Dose Radiation Research Program (M.G.). M.H. holds the Foundation for Polish Science (FNP) award for young scientists. The calculations were performed at the Academic
Mass spectrum bound state systems with relativistic corrections
Energy Technology Data Exchange (ETDEWEB)
Dineykhan, M; Zhaugasheva, S A [Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, Dubna (Russian Federation); Toinbaeva, N Sh; Jakhanshir, A [al-Farabi Kazak National University, 480012 Almaty (Kazakhstan)
2009-07-28
Based on the investigation of the asymptotic behaviour of the polarization loop function for charged n scalar particles in an external gauge field, we determine the interaction Hamiltonian including relativistic corrections. The mass spectrum of the bound state is analytically derived. The mechanism for arising of the constituent mass of the relativistic bound-state forming particles is explained. The mass and the constituent mass of the two-, three- and n-body relativistic bound states are calculated taking into account relativistic corrections. The corrections arising due to the one- and two-loop electron polarization to the energy spectrum of muonic hydrogen with orbital and radial excitations are calculated.
The generalized pseudospectral approach to the bound states of the ...
Indian Academy of Sciences (India)
Abstract. The generalized pseudospectral (GPS) method is employed to calculate the bound states of the Hulthén and the Yukawa potentials in quantum mechanics, with special emphasis on higher excited states and stronger couplings. Accurate energy eigenvalues, expectation values and radial probability densities are ...
Search for excited states in 25O
Jones, M. D.; Fossez, K.; Baumann, T.; DeYoung, P. A.; Finck, J. E.; Frank, N.; Kuchera, A. N.; Michel, N.; Nazarewicz, W.; Rotureau, J.; Smith, J. K.; Stephenson, S. L.; Stiefel, K.; Thoennessen, M.; Zegers, R. G. T.
2017-11-01
Background: Theoretical calculations suggest the presence of low-lying excited states in 25O. Previous experimental searches by means of proton knockout on 26F produced no evidence for such excitations. Purpose: We search for excited states in 25O using the 24O(d ,p ) 25O reaction. The theoretical analysis of excited states in unbound O,2725 is based on the configuration interaction approach that accounts for couplings to the scattering continuum. Method: We use invariant-mass spectroscopy to measure neutron-unbound states in 25O. For the theoretical approach, we use the complex-energy Gamow Shell Model and Density Matrix Renormalization Group method with a finite-range two-body interaction optimized to the bound states and resonances of O-2623, assuming a core of 22O. We predict energies, decay widths, and asymptotic normalization coefficients. Results: Our calculations in a large s p d f space predict several low-lying excited states in 25O of positive and negative parity, and we obtain an experimental limit on the relative cross section of a possible Jπ=1/2 + state with respect to the ground state of 25O at σ1 /2 +/σg .s .=0 .25-0.25+1.0 . We also discuss how the observation of negative parity states in 25O could guide the search for the low-lying negative parity states in 27O. Conclusion: Previous experiments based on the proton knockout of 26F suffered from the low cross sections for the population of excited states in 25O because of low spectroscopic factors. In this respect, neutron transfer reactions carry more promise.
Local excitations in thin metal films bounded by topological insulators
Energy Technology Data Exchange (ETDEWEB)
Granada E, J.C., E-mail: juan.granada@correounivalle.edu.co; Rojas, D.F.
2014-12-15
Electromagnetic excitations arising in a metal slab surrounded by an insulator with a non-trivial topology associated to time reversal symmetry (topological insulator) are described. It is shown that the topological term induces modifications to the dispersion relations of bounding and antibounding surface modes in the long wavelength non-retarded limit which depend on the square of the topological term. In particular, it is shown that a backward wave arises with a group velocity undergoing a relative change which is independent of the film thickness. It is shown that the rotation of the polarization plane induced by the non-trivial topology is a linear function of the topological term for all slab thickness.
Quantum marginals from pure doubly excited states
Maciążek, Tomasz; Tsanov, Valdemar
2017-11-01
The possible spectra of one-particle reduced density matrices that are compatible with a pure multipartite quantum system of finite dimension form a convex polytope. We introduce a new construction of inner- and outer-bounding polytopes that constrain the polytope for the entire quantum system. The outer bound is sharp. The inner polytope stems only from doubly excited states. We find all quantum systems, where the bounds coincide giving the entire polytope. We show, that those systems are: (i) any system of two particles (ii) L qubits, (iii) three fermions on N≤slant 7 levels, (iv) any number of bosons on any number of levels and (v) fermionic Fock space on N≤slant 5 levels. The methods we use come from symplectic geometry and representation theory of compact Lie groups. In particular, we study the images of proper momentum maps, where our method describes momentum images for all representations that are spherical.
Instanton bound states in ABJM theory
Energy Technology Data Exchange (ETDEWEB)
Hatsuda, Yasuyuki [DESY Hamburg (Germany). Theory Group; Tokyo Institute of Technology (Japan). Dept. of Physics; Moriyama, Sanefumi [Nagoya Univ. (Japan). Kobayashi Maskawa Inst. and Graduate School of Mathematics; Okuyama, Kazumi [Shinshu Univ., Matsumoto, Nagano (Japan). Dept. of Physics
2013-06-15
The partition function of the ABJM theory receives non-perturbative corrections due to instanton effects. We study these non-perturbative corrections, including bound states of worldsheet instantons and membrane instantons, in the Fermi-gas approach. We require that the total non-perturbative correction should be always finite for arbitrary Chern-Simons level. This finiteness is realized quite non-trivially because each bound state contribution naively diverges at some levels. The poles of each contribution should be canceled out in total. We use this pole cancellation mechanism to find unknown bound state corrections from known ones. We conjecture a general expression of the bound state contribution. Summing up all the bound state contributions, we find that the effect of bound states is simply incorporated into the worldsheet instanton correction by a redefinition of the chemical potential in the Fermi-gas system. Analytic expressions of the 3- and 4-membrane instanton corrections are also proposed.
Excited states of {sup 4}He droplets
Energy Technology Data Exchange (ETDEWEB)
Guardiola, R.; Navarro, J.; Portesi, M.
2001-06-01
We study low-lying excited states of {sup 4}He clusters up to a cluster size of 40 atoms in a variational framework. The ansatz wave function combines two- and three-body correlations, coming from a translationally invariant configuration interaction description, and Jastrow-type short-range correlation. We have previously used this scheme to determine the ground-state energies of {sup 4}He and {sup 3}He clusters. Here we present an extension of this ansatz wave function having a good quantum angular momentum L. The variational procedure is applied independently to the cases with L=0,2,4, and upper bounds for the corresponding energies are thus obtained. Moreover, centroid energies for L excitations are calculated through the use of sum rules. A comparison with previous calculations is also made.
Chirped-frequency excitation of gravitationally bound ultracold neutrons
Manfredi, Giovanni; Morandi, Omar; Friedland, Lazar; Jenke, Tobias; Abele, Hartmut
2017-01-01
Ultracold neutrons confined in the Earth's gravitational field display quantized energy levels that have been observed for over a decade. In recent resonance spectroscopy experiments [T. Jenke et al., Nat. Phys. 7, 468 (2011), 10.1038/nphys1970], the transition between two such gravitational quantum states was driven by the mechanical oscillation of the plates that confine the neutrons. Here we show that by applying a sinusoidal modulation with slowly varying frequency (chirp), the neutrons can be brought to higher excited states by climbing the energy levels one by one. The proposed experiment should make it possible to observe the quantum-classical transition that occurs at high neutron energies. Furthermore, it provides a technique to realize superpositions of gravitational quantum states, to be used for precision tests of gravity at short distances.
Kluit, Peter M
2005-01-01
The first orbitally excited B states were discovered at LEP in 1995. In subsequent years evidence was put forward for the existence of several excited B hadron states. Now, ten years later it is time to review the situation. New analyses have been performed in DELPHI using the full LEP data set with improved and high performance analysis tools. Measurements for the production rate and masses of narrow and broad B/sub u, d//sup **/ mesons will be presented as well as results for the search for B/sub s//sup **/ mesons and Sigma /sub b//sup (*)/ baryons. The results will be compared to earlier measurements, predictions from HQET and measurements in the charm sector.
Stable Bound States of Asymmetric Dark Matter
Wise, Mark B.; Zhang, Yue
2014-01-01
The simplest renormalizable effective field theories with asymmetric dark matter bound states contain two additional gauge singlet fields one being the dark matter and the other a mediator particle that the dark matter annihilates into. We examine the physics of one such model with a Dirac fermion as the dark matter and a real scalar mediator. For a range of parameters the Yukawa coupling of the dark matter to the mediator gives rise to stable asymmetric dark matter bound states. We derive pr...
Bound state densities and the Helmholtz free energy
Directory of Open Access Journals (Sweden)
Souza S.R.
2012-02-01
Full Text Available Bohr's conception of the compound nucleus is based on the idea of ‘longlived’ nuclear states in which all single particles are bound. We briefly discuss the properties of the density of bound states and then use two prescriptions, that of Brack and Quentin and that of Bonche, Levit e Vautherin to calculate the equivalent temperaturedependent quantity – the Helmholtz free energy.We compare the temperature dependence of the latter, as well as that of the excitation energy and entropy, obtained using the two prescriptions in self-consistent calculations within the relativistic Hartree and Skyrme models. We then discuss the extended, temperature-dependent liquid-drop approximation to the excitation and free energies obtained from fits to the self-consistent calculations over a wide range of charge and mass numbers.
Verifying bound entanglement of dephased Werner states
Thomas, P.; Bohmann, M.; Vogel, W.
2017-10-01
The verification of quantum entanglement under the influence of realistic noise and decoherence is crucial for the development of quantum technologies. Unfortunately, a full entanglement characterization is generally not possible with most entanglement criteria such as entanglement witnesses or the partial transposition criterion. In particular, so-called bound entanglement cannot be certified via the partial transposition criterion. Here we present the full entanglement verification of dephased qubit and qutrit Werner states via entanglement quasiprobabilities. Remarkably, we are able to reveal bound entanglement for noisy mixed states in the qutrit case. This example demonstrates the strength of the entanglement quasiprobabilities for verifying the full entanglement of quantum states suffering from noise.
Role of nuclear couplings in the inelastic excitation of weakly-bound neutron-rich nuclei
Energy Technology Data Exchange (ETDEWEB)
Dasso, C.H. [Niels Bohr Institute, Copenhagen (Denmark); Lenzi, S.M.; Vitturi, A. [Universita di Padova (Italy)
1996-12-31
Much effort is presently devoted to the study of nuclear systems far from the stability line. Particular emphasis has been placed in light systems such as {sup 11}Li, {sup 8}B and others, where the very small binding energy of the last particles causes their density distribution to extend considerably outside of the remaining nuclear core. Some of the properties associated with this feature are expected to characterize also heavier systems in the vicinity of the proton or neutron drip lines. It is by now well established that low-lying concentrations of multipole strength arise from pure configurations in which a peculiar matching between the wavelength of the continuum wavefunction of the particles and the range of the weakly-bound hole states occurs. To this end the authors consider the break-up of a weakly-bound system in a heavy-ion collision and focus attention in the inelastic excitation of the low-lying part of the continuum. They make use of the fact that previous investigations have shown that the multipole response in this region is not of a collective nature and describe their excited states as pure particle-hole configurations. Since the relevant parameter determining the strength distributions is the binding energy of the last bound orbital they find it most convenient to use single-particle wavefunctions generated by a sperical square-well potential with characteristic nuclear dimensions and whose depth has been adjusted to give rise to a situation in which the last occupied neutron orbital is loosely-bound. Spin-orbit couplings are, for the present purpose, ignored. The results of this investigation clearly indicate that nuclear couplings have the predominant role in causing projectile dissociation in many circumstances, even at bombarding energies remarkably below the Coulomb barrier.
Yukawa Bound States and Their LHC Phenomenology
Directory of Open Access Journals (Sweden)
Enkhbat Tsedenbaljir
2013-01-01
Full Text Available We present the current status on the possible bound states of extra generation quarks. These include phenomenology and search strategy at the LHC. If chiral fourth-generation quarks do exist their strong Yukawa couplings, implied by current experimental lower bound on their masses, may lead to formation of bound states. Due to nearly degenerate 4G masses suggested by Precision Electroweak Test one can employ “heavy isospin” symmetry to classify possible spectrum. Among these states, the color-octet isosinglet vector ω 8 is the easiest to be produced at the LHC. The discovery potential and corresponding decay channels are covered in this paper. With possible light Higgs at ~125 GeV two-Higgs doublet version is briefly discussed.
A note on BPS vortex bound states
Directory of Open Access Journals (Sweden)
A. Alonso-Izquierdo
2016-02-01
Full Text Available In this note we investigate bound states, where scalar and vector bosons are trapped by BPS vortices in the Abelian Higgs model with a critical ratio of the couplings. A class of internal modes of fluctuation around cylindrically symmetric BPS vortices is characterized mathematically, analyzing the spectrum of the second-order fluctuation operator when the Higgs and vector boson masses are equal. A few of these bound states with low values of quantized magnetic flux are described fully, and their main properties are discussed.
A note on BPS vortex bound states
Energy Technology Data Exchange (ETDEWEB)
Alonso-Izquierdo, A., E-mail: alonsoiz@usal.es [Departamento de Matematica Aplicada, Universidad de Salamanca (Spain); Garcia Fuertes, W., E-mail: wifredo@uniovi.es [Departamento de Fisica, Universidad de Oviedo (Spain); Mateos Guilarte, J., E-mail: guilarte@usal.es [Departamento de Fisica Fundamental, Universidad de Salamanca (Spain)
2016-02-10
In this note we investigate bound states, where scalar and vector bosons are trapped by BPS vortices in the Abelian Higgs model with a critical ratio of the couplings. A class of internal modes of fluctuation around cylindrically symmetric BPS vortices is characterized mathematically, analyzing the spectrum of the second-order fluctuation operator when the Higgs and vector boson masses are equal. A few of these bound states with low values of quantized magnetic flux are described fully, and their main properties are discussed.
Rogers, Fergus J. M.; Loos, Pierre-François
2017-01-01
Wigner crystals (WCs) are electronic phases peculiar to low-density systems, particularly in the uniform electron gas. Since its introduction in the early twentieth century, this model has remained essential to many aspects of electronic structure theory and condensed-matter physics. Although the (lowest-energy) ground-state WC (GSWC) has been thoroughly studied, the properties of excited-state WCs (ESWCs) are basically unknown. To bridge this gap, we present a well-defined procedure to obtain an entire family of ESWCs in a one-dimensional electron gas using a symmetry-broken mean-field approach. While the GSWC is a commensurate crystal (i.e., the number of density maxima equals the number of electrons), these ESWCs are incommensurate crystals exhibiting more or less maxima. Interestingly, they are lower in energy than the (uniform) Fermi fluid state. For some of these ESWCs, we have found asymmetrical band gaps, which would lead to anisotropic conductivity. These properties are associated with unusual characteristics in their electronic structure.
Can $\\beta$-decay probe excited state halos?
2002-01-01
In the first experiment at the newly constructed ISOLDE Facility the first-forbidden $\\beta$-decay of $^{17}$Ne into the first excited state of $^{17}$F has been measured. It is a factor two faster than the corresponding mirror decay and thus gives one of the largest recorded asymmetries for $\\beta$-decays feeding bound final states. Shell-model calculations can only reproduce the asymmetry if the halo structure of the $^{17}$F state is taken into account.
Excited state Intramolecular Proton Transfer in Anthralin
DEFF Research Database (Denmark)
Møller, Søren; Andersen, Kristine B.; Spanget-Larsen, Jens
1998-01-01
Quantum chemical calculations performed on anthralin (1,8-dihydroxy-9(10H)-anthracenone) predict the possibility of an excited-state intramolecular proton transfer process. Fluorescence excitation and emission spectra of the compound dissolved in n-hexane at ambient temperature results in an unus......Quantum chemical calculations performed on anthralin (1,8-dihydroxy-9(10H)-anthracenone) predict the possibility of an excited-state intramolecular proton transfer process. Fluorescence excitation and emission spectra of the compound dissolved in n-hexane at ambient temperature results......, associated with an excited-state intramolecular proton transfer process....
Topological edge states of bound photon pairs
Gorlach, Maxim A.; Poddubny, Alexander N.
2017-05-01
We predict the existence of interaction-driven edge states of bound two-photon quasiparticles in a dimer periodic array of nonlinear optical cavities. The energy spectrum of photon pairs is dramatically richer than in the noninteracting case or in a simple lattice, featuring collapse and revival of multiple edge and bulk modes as well as edge states in continuum. We link the edge-state existence to the two-photon quantum walk graph connectivity. Our results offer a route to control quantum entanglement and provide insights into the physics of many-body topological states.
Spectral singularities and zero energy bound states
Energy Technology Data Exchange (ETDEWEB)
Heiss, W.D. [National Institute for Theoretical Physics, Stellenbosch Institute for Advanced Study, and Institute of Theoretical Physics, University of Stellenbosch, 7602 Matieland (South Africa); Nazmitdinov, R.G. [Department de Fisica, Universitat de les Illes Balears, E-07122 Palma de Mallorca (Spain); Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, 141980 Dubna (Russian Federation)
2011-08-15
Single particle scattering around zero energy is re-analysed in view of recent experiments with ultra-cold atoms, nano-structures and nuclei far from the stability valley. For non-zero orbital angular momentum the low energy scattering cross section exhibits dramatic changes depending on the occurrence of either a near resonance or a bound state or the situation in between, that is a bound state at zero energy. Such state is singular in that it has an infinite scattering length, behaves for the eigenvalues but not for the eigenfunctions as an exceptional point and has no pole in the scattering function. These results should be observable whenever the interaction or scattering length can be controlled. (authors)
The mechanisms of Excited states in enzymes
DEFF Research Database (Denmark)
Petersen, Frederic Nicolas Rønne; Bohr, Henrik
2010-01-01
Enzyme catalysis is studied on the basis of excited state processes, which are of electronic, vibrational and thermal nature. The ways of achieving the excited state, such as photo-absorption and ligand binding, are discussed and exemplified by various cases of enzymes.......Enzyme catalysis is studied on the basis of excited state processes, which are of electronic, vibrational and thermal nature. The ways of achieving the excited state, such as photo-absorption and ligand binding, are discussed and exemplified by various cases of enzymes....
Novel black hole bound states and entropy
Govindarajan, T R
2011-01-01
We solve for the spectrum of the Laplacian as Hamiltonian on $\\mathbb{R}^{2}-\\mathbb{D}$ and in $\\mathbb{R}^{3}-\\mathbb{B}$. A self-adjointness analysis with $\\partial\\mathbb{D}$ and $\\partial\\mathbb{B}$ as the boundary for the two cases shows that a general class of boundary conditions for which the Hamiltonian operator is essentially self-adjoint are of the mixed (Robin) type. With this class of boundary conditions we obtain 'bound state' solutions for the Schroedinger equation. Interestingly, these solutions are all localized near the boundary. We further show that the number of bound states is finite and is infact proportional to the perimeter or area of the removed \\emph{disc} or \\emph{ball}. We then argue that similar considerations should hold for static black hole backgrounds with the horizon treated as the boundary.
Closed form bound-state perturbation theory
Directory of Open Access Journals (Sweden)
Ollie J. Rose
1980-01-01
Full Text Available The perturbed Schrödinger eigenvalue problem for bound states is cast into integral form using Green's Functions. A systematic algorithm is developed and applied to the resulting equation giving rise to approximate solutions expressed as functions of the given perturbation parameter. As a by-product, convergence radii for the traditional Rayleigh-Schrödinger and Brillouin-Wigner perturbation theories emerge in a natural way.
Analytic continuation of bound states to solve resonance states
Energy Technology Data Exchange (ETDEWEB)
Tanaka, Norimichi; Arai, Koji [Niigata Univ. (Japan); Suzuki, Yoshiyuki; Varga, K.
1997-05-01
As a method to determine the parameters of the resonance state, a method is proposed using analytic continuation on bound constants of correlation. The characteristics of this method consists in probability of prediction of the parameters of the resonance state only by calculation of the bound state. Owing to conducting the analytic continuation on square root of energy in the bound state as a function relating to the bound constant, energy and width in the bound state was determined. Here was reported on a result of application of this method to three systems. Some partial wave on two systems showing correlation at a simple potential and a resonance state of zero of all orbital angular motion quality in three boson system were determined using the analytic continuation method. These results agreed well with one used a method of integrating Schroedinger equation directly and one used the complex scaling method, and this method was found to be much efficient for the study of the resonance state. Under a background of becoming applicable to the method of analytic continuation, there was development of calculating method for the recent small number multi system. As the characteristics of the analytic continuation method is used for only calculation of the bound state, it is convenient at a point applicable to the method to obtain conventional bound state and then is much efficient in a point of applicability of calculus of variations. However, in order to obtain coefficient of Pade approximation correctly, the bound state must be solved correctly, which is difficult for more complex system and is not always applicable to every systems. (G.K.)
Resonantly Trapped Bound State in the Continuum Laser
Lepetit, Thomas; Kodigala, Ashok; Bahari, Babak; Fainman, Yeshaiahu; Kanté, Boubacar
2015-01-01
Cavities play a fundamental role in wave phenomena from quantum mechanics to electromagnetism and dictate the spatiotemporal physics of lasers. In general, they are constructed by closing all "doors" through which waves can escape. We report, at room temperature, a bound state in the continuum laser that harnesses optical modes residing in the radiation continuum but nonetheless may possess arbitrarily high quality factors. These counterintuitive cavities are based on resonantly trapped symmetry-compatible modes that destructively interfere. Our experimental demonstration opens exciting avenues towards coherent sources with intriguing topological properties for optical trapping, biological imaging, and quantum communication.
Excited State Properties of Hybrid Perovskites.
Saba, Michele; Quochi, Francesco; Mura, Andrea; Bongiovanni, Giovanni
2016-01-19
Metal halide perovskites have come to the attention of the scientific community for the progress achieved in solar light conversion. Energy sustainability is one of the priorities of our society, and materials advancements resulting in low-cost but efficient solar cells and large-area lighting devices represent a major goal for applied research. From a basic point of view, perovskites are an exotic class of hybrid materials combining some merits of organic and inorganic semiconductors: large optical absorption, large mobilities, and tunable band gap together with the possibility to be processed in solution. When a novel class of promising semiconductors comes into the limelight, lively discussions ensue on the photophysics of band-edge excitations, because just the states close to the band edge are entailed in energy/charge transport and light emission. This was the case several decades ago for III-V semiconductors, it has been up to 10 years ago for organics, and it is currently the case for perovskites. Our aim in this Account is to rationalize the body of experimental evidence on perovskite photophysics in a coherent theoretical framework, borrowing from the knowledge acquired over the years in materials optoelectronics. A crucial question is whether photon absorption leads to a population of unbound, conductive free charges or instead excitons, neutral and insulating bound states created by Coulomb interaction just below the energy of the band gap. We first focus on the experimental estimates of the exciton binding energy (Eb): at room temperature, Eb is comparable to the thermal energy kBT in MAPbI3 and increases up to values 2-3kBT in wide band gap MAPbBr3 and MAPbCl3. Statistical considerations predict that these values, even though comparable to or larger than thermal energy, let free carriers prevail over bound excitons for all levels of excitation densities relevant for devices. The analysis of photophysics evidence confirms that all hybrid halide
Andreev bound states. Some quasiclassical reflections
Energy Technology Data Exchange (ETDEWEB)
Lin, Y., E-mail: yiriolin@illinois.edu; Leggett, A. J. [University of Illinois at Urhana-Champaign, Dept. of Physics (United States)
2014-12-15
We discuss a very simple and essentially exactly solvable model problem which illustrates some nice features of Andreev bound states, namely, the trapping of a single Bogoliubov quasiparticle in a neutral s-wave BCS superfluid by a wide and shallow Zeeman trap. In the quasiclassical limit, the ground state is a doublet with a splitting which is proportional to the exponentially small amplitude for “normal” reflection by the edges of the trap. We comment briefly on a prima facie paradox concerning the continuity equation and conjecture a resolution to it.
Surface-bound states in nanodiamonds
Han, Peng; Antonov, Denis; Wrachtrup, Jörg; Bester, Gabriel
2017-05-01
We show via ab initio calculations and an electrostatic model that the notoriously low, but positive, electron affinity of bulk diamond becomes negative for hydrogen passivated nanodiamonds and argue that this peculiar situation (type-II offset with a vacuum level at nearly midgap) and the three further conditions: (i) a surface dipole with positive charge on the outside layer, (ii) a spherical symmetry, and (iii) a dielectric mismatch at the surface, results in the emergence of a peculiar type of surface state localized just outside the nanodiamond. These states are referred to as "surface-bound states" and have consequently a strong environmental sensitivity. These type of states should exist in any nanostructure with negative electron affinity. We further quantify the band offsets of different type of nanostructures as well as the exciton binding energy and contrast the results with results for "conventional" silicon quantum dots.
Chirped-Frequency Excitation of Gravitationally Bound Ultracold Neutrons
Manfredi, Giovanni; Morandi, Omar; Friedland, Lazar; Jenke, Tobias; Abele, Hartmut
2015-01-01
Ultracold neutrons confined in the Earth's gravitational field display quantized energy levels that have been observed for over a decade. In recent resonance spectroscopy experiments [T. Jenke et al., Nature Phys. 7, 468 (2011)], the transition between two such gravitational quantum states was driven by the mechanical oscillation of the plates that confine the neutrons. Here we show that, by applying a sinusoidal modulation with slowly varying frequency (chirp), the neutrons can be brought to...
Bound states in the strong coupling limit
Martin, A
1972-01-01
The author shows that the number of bound states of a particle in a short-range potential in n dimensions is given asymptotically by N=g /sup n/2/S/sub n//(2 pi )/sup n/ integral mod 2MV/sup -//h(cross)/sup 2/ mod /sup n/2/d/sup n/x+0(g/sup n/2-g/) for g to infinity , where gV /sup -/ is the attractive part of the potential, and S/sub /n is the volume of the n dimensional sphere with unit radius. (10 refs).
Engineering the coupling between Majorana bound states
Shi, Z. C.; Shao, X. Q.; Xia, Y.; Yi, X. X.
2017-09-01
We study the coupling between Majorana bound states (CMBS), which is mediated by a topologically trivial chain in the presence of pairing coupling and long-range coupling. The results show that CMBS can be enhanced by the pairing coupling and long-range coupling of the trivial chain. When driving the trivial chain by periodic driving field, we deduce the analytical expressions of CMBS in the high-frequency limit, and demonstrate that CMBS can be modulated by the frequency and amplitude of driving field. Finally we exhibit the application of tunable CMBS in realizing quantum logic gates.
The S-matrix for systems with bound states
Ruijgrok, Th.W.
A unitary S-matrix is defined for a system of three particles, two of which can form a bound state. It is shown how for elastic scattering the polarization of the bound state must be taken into account.
A balance for dark matter bound states
Nozzoli, F.
2017-05-01
Massive particles with self interactions of the order of 0.2 barn/GeV are intriguing Dark Matter candidates from an astrophysical point of view. Current and past experiments for direct detection of massive Dark Matter particles are focusing to relatively low cross sections with ordinary matter, however they cannot rule out very large cross sections, σ/M > 0.01 barn/GeV, due to atmosphere and material shielding. Cosmology places a strong indirect limit for the presence of large interactions among Dark Matter and baryons in the Universe, however such a limit cannot rule out the existence of a small sub-dominant component of Dark Matter with non negligible interactions with ordinary matter in our galactic halo. Here, the possibility of the existence of bound states with ordinary matter, for a similar Dark Matter candidate with not negligible interactions, is considered. The existence of bound states, with binding energy larger than ∼ 1 meV, would offer the possibility to test in laboratory capture cross sections of the order of a barn (or larger). The signature of the detection for a mass increasing of cryogenic samples, due to the possible particle accumulation, would allow the investigation of these Dark Matter candidates with mass up to the GUT scale. A proof of concept for a possible detection set-up and the evaluation of some noise sources are described.
Counting Majorana bound states using complex momenta
Directory of Open Access Journals (Sweden)
I. Mandal
2016-09-01
Full Text Available Recently, the connection between Majorana fermions bound to the defects in arbitrary dimensions, and complex momentum roots of the vanishing determinant of the corresponding bulk Bogoliubov–de Gennes (BdG Hamiltonian, has been established (EPL, 2015, 110, 67005. Based on this understanding, a formula has been proposed to count the number (n of the zero energy Majorana bound states, which is related to the topological phase of the system. In this paper, we provide a proof of the counting formula and we apply this formula to a variety of 1d and 2d models belonging to the classes BDI, DIII and D. We show that we can successfully chart out the topological phase diagrams. Studying these examples also enables us to explicitly observe the correspondence between these complex momentum solutions in the Fourier space, and the localized Majorana fermion wavefunctions in the position space. Finally, we corroborate the fact that for systems with a chiral symmetry, these solutions are the so-called "exceptional points", where two or more eigenvalues of the complexified Hamiltonian coalesce.
Rearrangements in ground and excited states
de Mayo, Paul
1980-01-01
Rearrangements in Ground and Excited States, Volume 3 presents essays on the chemical generation of excited states; the cis-trans isomerization of olefins; and the photochemical rearrangements in trienes. The book also includes essays on the zimmerman rearrangements; the photochemical rearrangements of enones; the photochemical rearrangements of conjugated cyclic dienones; and the rearrangements of the benzene ring. Essays on the photo rearrangements via biradicals of simple carbonyl compounds; the photochemical rearrangements involving three-membered rings or five-membered ring heterocycles;
Charmonium excited state spectrum in lattice QCD
Energy Technology Data Exchange (ETDEWEB)
Jozef Dudek; Robert Edwards; Nilmani Mathur; David Richards
2008-02-01
Working with a large basis of covariant derivative-based meson interpolating fields we demonstrate the feasibility of reliably extracting multiple excited states using a variational method. The study is performed on quenched anisotropic lattices with clover quarks at the charm mass. We demonstrate how a knowledge of the continuum limit of a lattice interpolating field can give additional spin-assignment information, even at a single lattice spacing, via the overlap factors of interpolating field and state. Excited state masses are systematically high with respect to quark potential model predictions and, where they exist, experimental states. We conclude that this is most likely a result of the quenched approximation.
Effects of crossed states on photoluminescence excitation spectroscopy of InAs quantum dots
Directory of Open Access Journals (Sweden)
Lin Chien-Hung
2011-01-01
Full Text Available Abstract In this report, the influence of the intrinsic transitions between bound-to-delocalized states (crossed states or quasicontinuous density of electron-hole states on photoluminescence excitation (PLE spectra of InAs quantum dots (QDs was investigated. The InAs QDs were different in size, shape, and number of bound states. Results from the PLE spectroscopy at low temperature and under a high magnetic field (up to 14 T were compared. Our findings show that the profile of the PLE resonances associated with the bound transitions disintegrated and broadened. This was attributed to the coupling of the localized QD excited states to the crossed states and scattering of longitudinal acoustical (LA phonons. The degree of spectral linewidth broadening was larger for the excited state in smaller QDs because of the higher crossed joint density of states and scattering rate.
Bound state in positron scattering by allene
Barbosa, Alessandra Souza; Sanchez, Sergio d'Almeida; Bettega, Márcio H. F.
2017-12-01
We report integral and differential cross sections for positron collisions with allene, calculated with the Schwinger multichannel method. The cross sections were computed in the static-polarization approximation for energies up to 7 eV. We have tested a series of single-particle basis sets and different polarization schemes to improve the description of low-energy positron scattering by the allene molecule. We have found that the use of extra centers with no net charge with additional single-particle s - and p -type functions centered at them are essential in order to accurately reproduce the polarization potential and, hence, obtain proper scattering cross sections. The choice of the allene molecule was due to the fact that it is a highly symmetric molecule with no permanent dipole moment and would allow several different calculations. Our cross sections are compared to the available experimental data for the total cross section with a reasonable agreement after correcting their results due to the low angular discrimination of their apparatus. Also, a virtual state was observed in the integral cross section that became a bound state when the description of the polarization potential is improved. We also observed a Ramsauer-Townsend minimum in the cross section whose location varies from 2.7 to 3.4 eV, depending on the polarization scheme used in the calculations.
Manipulation of Squeezed Two-Phonon Bound States using Femtosecond Laser Pulses
Directory of Open Access Journals (Sweden)
Nakamura Kazutaka G.
2013-03-01
Full Text Available Two-phonon bound states have been excited exclusively in ZnTe(110 via impulsive stimulated second-order Raman scattering, essentially being squeezed states due to phase coherent excitation of two identical components anticorrelated in the wave vector. By using coherent control technique with a pair of femtosecond laser pulses, the manipulation of squeezed states has been demonstrated in which both the amplitude and lifetime of coherent oscillations of squeezed states are modulated, indicating the feasibility to control the quantum noise and the quantum nature of phonon squeezed states, respectively.
Viewing Majorana Bound States by Rabi Oscillations.
Wang, Zhi; Liang, Qi-Feng; Yao, Dao-Xin; Hu, Xiao
2015-07-08
We propose to use Rabi oscillation as a probe to view the fractional Josepshon relation (FJR) associated with Majorana bound states (MBSs) expected in one-dimensional topological superconductors. The system consists of a quantum dot (QD) and an rf-SQUID with MBSs at the Josephson junction. Rabi oscillations between energy levels formed by MBSs are induced by ac gate voltage controlling the coupling between QD and MBS when the photon energy proportional to the ac frequency matches gap between quantum levels formed by MBSs and QD. As a manifestation of the Rabi oscillation in the whole system involving MBSs, the electron occupation on QD oscillates with time, which can be measured by charge sensing techniques. With Floquet theorem and numerical analysis we reveal that from the resonant driving frequency for coherent Rabi oscillation one can directly map out the FJR cos(πΦ/Φ0) as a signature of MBSs, with Φ the magnetic flux through SQUID and Φ0 = hc/2e the flux quantum. The present scheme is expected to provide a clear evidence for MBSs under intensive searching.
Excitation of surface modes by electron beam in semi-bounded quantum plasma
Energy Technology Data Exchange (ETDEWEB)
Mohamed, B. F., E-mail: mohamedbahf@yahoo.co.uk [Plasma Physics Department, N.R.C., Atomic Energy Authority, Cairo (Egypt); Elbasha, N. M. [Physics Department, Faculty of Science, Ain-Shams University, Cairo (Egypt)
2015-10-15
The excitation of the TM surface modes due to the interaction of electron beam with a semi-bounded quantum magnetized plasma is investigated. The generated current and the perturbed densities of the electron beam and plasma are obtained. The wave equation that describes the excited fields has been solved to obtain the dispersion relation for these modes. It is found that the quantum effects play important role for frequencies less and bigger than plasma frequency such that the phase velocity of modes increases with increasing the quantum effects compared to the classical case. It has also been displayed that in the absence of external magnetic field, the surface modes appear in the all regions of the wavelength while they have been only excited for high wavenumber in the presence of the magnetic field. Besides, it has been shown that the dispersion curves of the modes depend essentially on the density ratio of beam and plasma.
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.
Excited states of muonium in atomic hydrogen
Indian Academy of Sciences (India)
Muonium formation in excited states in muon-hydrogen charge-exchange collision is investigated using a method developed in a previous paper. Differential cross-section results are found to resemble positronium formation cross-section results of positron-hydrogen charge-exchange problem. Forward differential and ...
Higgs interchange and bound states of superheavy fermions
Indian Academy of Sciences (India)
Hypothetical superheavy fourth-generation fermions with a very small coupling with the rest of the Standard Model can give rise to long enough lived bound states. The production and the detection of these bound states would be experimentally feasible at the LHC. Extending, in the present study, the analysis of other ...
Quasi-bound states, resonance tunnelling, and tunnelling times ...
Indian Academy of Sciences (India)
Abstract. In analogy with the definition of resonant or quasi-bound states used in three-dimensional quantal scattering, we define the quasi-bound states that occur in one- dimensional transmission generated by twin symmetric potential barriers and evaluate their energies and widths using two typical examples: (i) twin ...
Bound states in a hyperbolic asymmetric double-well
Energy Technology Data Exchange (ETDEWEB)
Hartmann, R. R., E-mail: richard.hartmann@dlsu.edu.ph [Physics Department, De La Salle University, 2401 Taft Avenue, Manila (Philippines)
2014-01-15
We report a new class of hyperbolic asymmetric double-well whose bound state wavefunctions can be expressed in terms of confluent Heun functions. An analytic procedure is used to obtain the energy eigenvalues and the criterion for the potential to support bound states is discussed.
Asymptotic-bound-state model for Feshbach resonances
Tiecke, T.G.; Goosen, M.R.; Walraven, J.T.M.; Kokkelmans, S.J.J.M.F.
2010-01-01
We present an asymptotic-bound-state model which can be used to accurately describe all Feshbach resonance positions and widths in a two-body system. With this model we determine the coupled bound states of a particular two-body system. The model is based on analytic properties of the two-body
Detecting Majorana nonlocality using strongly coupled Majorana bound states
Rubbert, S.H.P.; Akhmerov, A.R.
2016-01-01
Majorana bound states (MBS) differ from the regular zero energy Andreev bound states in their nonlocal properties, since two MBS form a single fermion. We design strategies for detection of this nonlocality by using the phenomenon of Coulomb-mediated Majorana coupling in a setting which still
Andreev bound states probed in three-terminal quantum dots
Gramich, J.; Baumgartner, A.; Schönenberger, C.
2017-11-01
Andreev bound states (ABSs) are well-defined many-body quantum states that emerge from the hybridization of individual quantum dot (QD) states with a superconductor and exhibit very rich and fundamental phenomena. We demonstrate several electron transport phenomena mediated by ABSs that form on three-terminal carbon nanotube (CNT) QDs, with one superconducting (S) contact in the center and two adjacent normal-metal (N) contacts. Three-terminal spectroscopy allows us to identify the coupling to the N contacts as the origin of the Andreev resonance (AR) linewidths and to determine the critical coupling strengths to S, for which a ground state (or quantum phase) transition in such S-QD systems can occur. In addition, we ascribe replicas of the lowest-energy ABS resonance to transitions between the ABS and odd-parity excited QD states, a process we call excited state ABS resonances. In the conductance between the two N contacts we find a characteristic pattern of positive and negative differential subgap conductance, which we explain by considering two nonlocal processes, the creation of Cooper pairs in S by electrons from both N terminals, and a transport mechanism we call resonant ABS tunneling, possible only in multiterminal QD devices. In the latter process, electrons are transferred via the ABS without effectively creating Cooper pairs in S. The three-terminal geometry also allows spectroscopy experiments with different boundary conditions, for example by leaving S floating. Surprisingly, we find that, depending on the boundary conditions and the device parameters, the experiments either show single-particle Coulomb blockade resonances, ABS characteristics, or both in the same measurements, seemingly contradicting the notion of ABSs replacing the single-particle states as eigenstates of the QD. We qualitatively explain these results as originating from the finite time scale required for the coherent oscillations between the superposition states after a single
Rearrangements in ground and excited states
de Mayo, Paul
1980-01-01
Rearrangements in Ground and Excited States, Volume 2 covers essays on the theoretical approach of rearrangements; the rearrangements involving boron; and the molecular rearrangements of organosilicon compounds. The book also includes essays on the polytopal rearrangement at phosphorus; the rearrangement in coordination complexes; and the reversible thermal intramolecular rearrangements of metal carbonyls. Chemists and people involved in the study of rearrangements will find the book invaluable.
Metastable states in parametrically excited multimode Hamiltonian systems
Kirr, E
2003-01-01
Consider a linear autonomous Hamiltonian system with time periodic bound state solutions. In this paper we study their dynamics under time almost periodic perturbations which are small, localized and Hamiltonian. The analysis proceeds through a reduction of the original infinite dimensional dynamical system to the dynamics of two coupled subsystems: a dominant m-dimensional system of ordinary differential equations (normal form), governing the projections onto the bound states and an infinite dimensional dispersive wave equation. The present work generalizes previous work of the authors, where the case of a single bound state is considered. Here, the interaction picture is considerably more complicated and requires deeper analysis, due to a multiplicity of bound states and the very general nature of the perturbation's time dependence. Parametric forcing induces coupling of bound states to continuum radiation modes, bound states directly to bound states, as well as coupling among bound states, which is mediate...
Bound states in Galilean-invariant quantum field theory
Energy Technology Data Exchange (ETDEWEB)
Corley, S.R.; Greenberg, O.W. [Center for Theoretical Physics, Department of Physics, University of Maryland, College Park, Maryland 20742-4111 (United States)
1997-02-01
We consider the nonrelativistic quantum mechanics of a model of two spinless fermions interacting via a two-body potential. We introduce quantum fields associated with the two particles as well as the expansion of these fields in asymptotic {open_quotes}in{close_quotes} and {open_quotes}out{close_quotes} fields, including such fields for bound states, in principle. We limit our explicit discussion to a two-body bound state. In this context we discuss the implications of the Galilean invariance of the model and, in particular, show how to include bound states in a strictly Galilean-invariant quantum field theory. {copyright} {ital 1997 American Institute of Physics.}
Excited state electron affinity calculations for aluminum
Hussein, Adnan Yousif
2017-08-01
Excited states of negative aluminum ion are reviewed, and calculations of electron affinities of the states (3s^23p^2)^1D and (3s3p^3){^5}{S}° relative to the (3s^23p)^2P° and (3s3p^2)^4P respectively of the neutral aluminum atom are reported in the framework of nonrelativistic configuration interaction (CI) method. A priori selected CI (SCI) with truncation energy error (Bunge in J Chem Phys 125:014107, 2006) and CI by parts (Bunge and Carbó-Dorca in J Chem Phys 125:014108, 2006) are used to approximate the valence nonrelativistic energy. Systematic studies of convergence of electron affinity with respect to the CI excitation level are reported. The calculated value of the electron affinity for ^1D state is 78.675(3) meV. Detailed Calculations on the ^5S°c state reveals that is 1216.8166(3) meV below the ^4P state.
Excited States in Solution through Polarizable Embedding
DEFF Research Database (Denmark)
Olsen, Jógvan Magnus; Aidas, Kestutis; Kongsted, Jacob
2010-01-01
We present theory and implementation of an advanced quantum mechanics/molecular mechanics (QM/MM) approach using a fully self-consistent polarizable embedding (PE) scheme. It is a polarizable layered model designed for effective yet accurate inclusion of an anisotropic medium in a quantum...... mechanical calculation. The polarizable embedding potential is described by an atomistic representation including terms up to localized octupoles and anisotropic polarizabilities. It is generally applicable to any quantum chemical description but is here implemented for the case of Kohn−Sham density...... functional theory which we denote the PE-DFT method. It has been implemented in combination with time-dependent quantum mechanical linear and nonlinear response techniques, thus allowing for assessment of electronic excitation processes and dynamic ground- and excited-state molecular properties using...
Excited state kinetics of anthracene-bridge-aniline intramolecular exciplexes
DEFF Research Database (Denmark)
Thyrhaug, Erling; Hammershøj, Peter; Kjær, Kasper Skov
2014-01-01
excited anthracene state (LE) and an excited state complex (exciplex, EP) in non-polar solvents. The kinetics of the excited state processes were established in decalin from the time-resolved emission, and was shown to be strongly influenced by an electron-transfer state (ET). For quantitative studies...
Holographic construction of excited CFT states
Energy Technology Data Exchange (ETDEWEB)
Christodoulou, Ariana; Skenderis, Kostas [STAG Research Centre and Mathematical Sciences, University of Southampton,High-field, Southampton SO17 1BJ (United Kingdom)
2016-04-15
We present a systematic construction of bulk solutions that are dual to CFT excited states. The bulk solution is constructed perturbatively in bulk fields. The linearised solution is universal and depends only on the conformal dimension of the primary operator that is associated with the state via the operator-state correspondence, while higher order terms depend on detailed properties of the operator, such as its OPE with itself and generally involve many bulk fields. We illustrate the discussion with the holographic construction of the universal part of the solution for states of two dimensional CFTs, either on R×S{sup 1} or on R{sup 1,1}. We compute the 1-point function both in the CFT and in the bulk, finding exact agreement. We comment on the relation with other reconstruction approaches.
Identification of excited states in conjugated polymers
Hartwell, L J
2003-01-01
This thesis reports quasi steady state photoinduced absorption measurements from three conjugated polymers: polypyridine (PPy), polyfluorene (PFO) and the emeraldine base (EB) form of polyaniline. The aim of these experiments was to determine the nature of the photoexcited states existing in these materials in the millisecond time domain, as this has important consequences for the operation of real devices manufactured using these materials. The results from the photoinduced absorption experiments are closely compared with published results from pulse radiolysis experiments. In all cases there is very good correspondence between the two data sets, which has enabled the photoexcited states to be assigned with a high degree of confidence. Quasi steady-state photoinduced absorption involves the measurement of the change in absorption of a material in response to optical excitation with a laser beam. The changes in absorption are small, so a instrument was developed and optimised for each different sample. Lock-i...
First 3- excited state of Fe56
Fotiades, N.; Nelson, R. O.; Devlin, M.
2010-03-01
There is no reliable evidence for the existence of the 3.076 MeV (3-) level adopted in the ENSDF evaluation for Fe56 although it has been reported in a few experiments. Previous reports of the observation of this level appear to be based on an incorrect assignment in early (e,e') work. Recent neutron inelastic scattering measurements by Demidov [Phys. At. Nucl. 67, 1884, (2004)] show that the assigned γ-ray decay of this state does not occur at a level consistent with known properties of inelastic scattering. In the present work the Fe56(n,n'γ) reaction was used to populate excited states in Fe56. Neutrons in the energy range from 1 to 250 MeV were provided by the pulsed neutron source of the Los Alamos Neutron Science Center’s WNR facility. Deexciting γ rays were detected with the GEANIE spectrometer, a Compton suppressed array of 26 Ge detectors. The γ-γ data obtained with GEANIE were used to establish coincidence relations between transitions. All previously reported levels up to Ex=3.6 MeV excitation energy were observed except for the 3.076 MeV (3-) level. The 991- and 2229-keV transitions, previously reported to deexcite this level, were not observed in the γ-γ coincidence data obtained in the present experiment. The present work supports the assignment of the 4509.6 keV level as the first 3- excited state in Fe56 by observation of two previously known transitions deexciting this state.
Search for Deeply Bound Kaonic Nuclear States with AMADEUS
Directory of Open Access Journals (Sweden)
Skurzok Magdalena
2017-01-01
Full Text Available We briefly report on the search for Deeply Bound Kaonic Nuclear States with AMADEUS in the Σ0p channel following K− absorption on 12C and outline future perspectives for this work.
Trapped electronic states in YAG crystal excited by femtosecond radiation
Energy Technology Data Exchange (ETDEWEB)
Zavedeev, E.V.; Kononenko, V.V.; Konov, V.I. [General Physics Institute of RAS, Moscow (Russian Federation); National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Moscow (Russian Federation)
2017-07-15
The excitation of an electronic subsystem of an yttrium aluminum garnet by 800 nm femtosecond radiation was studied theoretically and experimentally. The spatio-temporal dynamics of the refractive index (n) inside the beam waist was explored by means of the pump-probe interferometric technique with a submicron resolution. The observed increase in n indicated the formation of bound electronic states relaxed for ∝ 150 ps. We showed that the experimental data agreed with the computational simulation based on the numerical solution of the nonlinear Schroedinger equation only if these transient states were considered to arise from a direct light-induced process but not from the decay of radiatively generated free-electron-hole pairs. (orig.)
Bicudo, P.; Cardoso, M.
2016-11-01
We address q q Q ¯Q ¯ exotic tetraquark bound states and resonances with a fully unitarized and microscopic quark model. We propose a triple string flip-flop potential, inspired by lattice QCD tetraquark static potentials and flux tubes, combining meson-meson and double Y potentials. Our model includes the color excited potential, but neglects the spin-tensor potentials, as well as all the other relativistic effects. To search for bound states and resonances, we first solve the two-body mesonic problem. Then we develop fully unitary techniques to address the four-body tetraquark problem. We fold the four-body Schrödinger equation with the mesonic wave functions, transforming it into a two-body meson-meson problem with nonlocal potentials. We find bound states for some quark masses, including the one reported in lattice QCD. Moreover, we also find resonances and calculate their masses and widths, by computing the T matrix and finding its pole positions in the complex energy plane, for some quantum numbers. However, a detailed analysis of the quantum numbers where binding exists shows a discrepancy with recent lattice QCD results for the l l b ¯ b ¯ tetraquark bound states. We conclude that the string flip-flop models need further improvement.
Semiclassical quantization of highly excited scar states
Vergini, Eduardo G.
2017-04-01
The semiclassical quantization of Hamiltonian systems with classically chaotic dynamics is restricted to low excited states, close to the ground state, because the number of required periodic orbits grows exponentially with energy. Nevertheless, here we demonstrate that it is possible to find eigenenergies of highly excited states scarred by a short periodic orbit. Specifically, by using 18146 homoclinic orbits (HO)s of the shortest periodic orbit of the hyperbola billiard, we find eigenenergies of the strongest scars over a range which includes 630 even eigenfunctions. The analysis of data reveals that the used semiclassical formula presents two regimes. First, when all HOs with excursion time smaller than the Heisenberg time t H are included, the error is around 3.3% of the mean level spacing. Second, in the energy region defined by \\tilde{t}/ tH > 0.13 , where \\tilde{t} is the maximum excursion time included in the calculation, the error is around 15% of the mean level spacing.
Excited state dynamics of DNA bases
Czech Academy of Sciences Publication Activity Database
Kleinermanns, K.; Nachtigallová, Dana; de Vries, M. S.
2013-01-01
Roč. 32, č. 2 (2013), s. 308-342 ISSN 0144-235X R&D Projects: GA ČR GAP208/12/1318 Grant - others:National Science Foundation(US) CHE-0911564; NASA(US) NNX12AG77G; Deutsche Forschungsgemeinschaft(DE) SFB 663; Deutsche Forschungsgemeinschaft(DE) KI 531-29 Institutional support: RVO:61388963 Keywords : DNA bases * nucleobases * excited state * dynamics * computations * gas phase * conical intersections Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.920, year: 2013
Nishiyama, Yoshihiro
2008-05-01
The low-lying spectrum of the three-dimensional Ising model is investigated numerically; we made use of an equivalence between the excitation gap and the reciprocal correlation length. In the broken-symmetry phase, the magnetic excitations are attractive, forming a bound state with an excitation gap m_{2} (mass-gap ratio as m_{2}/m_{1}=1.84(3) .
Anisotropy-induced photonic bound states in the continuum
Gomis-Bresco, Jordi; Artigas, David; Torner, Lluis
2017-03-01
Bound states in the continuum (BICs) are radiationless localized states embedded in the part of the parameter space that otherwise corresponds to radiative modes. Many decades after their original prediction and early observations in acoustic systems, such states have been demonstrated recently in photonic structures with engineered geometries. Here, we put forward a mechanism, based on waveguiding structures that contain anisotropic birefringent materials, that affords the existence of BICs with fundamentally new properties. In particular, anisotropy-induced BICs may exist in symmetric as well as in asymmetric geometries; they may form in tunable angular propagation directions; their polarization may be pure transverse electric, pure transverse magnetic or full vector with tunable polarization hybridity; and they may be the only possible bound states of properly designed structures, and thus appear as a discrete, isolated bound state embedded in a whole sea of radiative states.
Neutral excitations in the Gaffnian state
Kang, Byungmin; Moore, Joel E.
2017-06-01
We study a model fractional quantum Hall (FQH) wave function called the Gaffnian state, which is believed to represent a gapless, strongly correlated state that is very different from conventional metals. To understand this exotic gapless state better, we provide a representation based on work of Halperin in which the pairing structure of the Gaffnian state becomes more explicit. We employ the single-mode approximation introduced by Girvin, MacDonald, and Platzman, here extended to three-body interactions, in order to treat a neutral collective excitation mode in order to clarify the physical origin of the gaplessness of the Gaffnian state. We discuss approaches to extract systematically the relevant physics in the long-distance, large-electron-number limit of FQH states using numerical calculations with relatively few electrons. In Appendices, we provide second-quantized expressions for many-body Haldane pseudopotentials in various geometries including the plane, sphere, cylinder, and torus based on the proper definition of the relative angular momentum.
Bound-states of D-branes in L-R asymmetric superstring vacua
Bianchi, Massimo
2008-01-01
We discuss bound-states of D-branes in truly L-R asymmetric and thus non-geometric Type II vacuum configurations with extended supersymmetry. We argue for their stability as a result of residual supersymmetry and coupling to R-R potentials surviving in the massless spectrum. We then identify the open string excitations of these L-R asymmetric BPS D-branes. Finally, we briefly comment on possible applications and extensions.
Radiative and Excited State Charmonium Physics
Energy Technology Data Exchange (ETDEWEB)
Jozef Dudek
2007-07-30
Renewed interest in the spectroscopy of charmonium has arisen from recent unexpected observations at $e^+e^-$ colliders. Here we report on a series of works from the previous two years examining the radiative physics of charmonium states as well as the mass spectrum of states of higher spin and internal excitation. Using new techniques applied to Domain-Wall and Clover quark actions on quenched isotropic and anisotropic lattices, radiative transitions and two-photon decays are considered for the first time. Comparisons are made with experimental results and with model approaches. Forthcoming application to the light-quark sector of relevance to experiments like Jefferson Lab's GlueX is discussed.
A treatment of excited states in nucleosynthesis
Gupta, Sanjib Shankar
2002-10-01
Many isotopes of importance to nucleosynthesis have metastable states whose decay to the ground state is strongly inhibited by a high angular momentum difference. Traditionally, excited states of a nucleus have been treated by assuming attainment of thermal equilibrium; a Hauser-Feshbach calculation is then performed on the whole nucleus to determine nuclear reaction rates. A description of the nucleus when it is not in equilibrium, and a method for computing reaction rates that does not presume thermalization are presented in this work. In nucleosynthesis calculations, we may characterize the internal electromagnetic transitions of a nucleus as a Markov process. This allows us to decompose the interaction of radiation with nucleons into effective interactions between ensembles. Rather than consider a single isotope, we construct the canonical ensembles which are the true nuclear species of interest. We are then in a position to specify nonequilibrium occupations of the ensembles by discretizing the Nuclear Level Density function. The generality of the stochastic process identified at the outset now permits the description of nucleosynthesis as Markov flows in networks of suitably populated ensembles. This allows us to use as many excited states as we wish in nucleosyn thesis while tracking their nonequilibrium evolution as substochastic processes. A website utilizing these principles is discussed in some detail. It accesses the theoretical NLD database from the Brussels Intitute of Astrophysics to supplement adopted experimental data from the ENSDF database (maintained by Brookhaven National Laboratories). The composite is processed by a CGI (Common Gateway Interface) application to dynamically obtain plots and tables of rates on a specified temperature grid. Beta-decay rates are discussed for an isotope important to nuclear astrophysics ( 180TA) as a test-bed for the techniques implemented.
Electron collisions with BF{sup +}: bound and continuum states of BF
Energy Technology Data Exchange (ETDEWEB)
Chakrabarti, K [Department of Mathematics, Scottish Church College, 1 and 3 Urquhart Sq., Kolkata 700006 (India); Schneider, I F [Laboratoire Ondes et Milieux Complexes (LOMC) CNRS-FRE-3102, Universite du Havre, 25, rue Philippe Lebon, BP 540, 76058 Le Havre (France); Tennyson, Jonathan, E-mail: j.tennyson@ucl.ac.uk [Department of Physics and Astronomy, University College London, Gower St., London WC1E 6BT (United Kingdom)
2011-03-14
Rydberg and continuum states of the BF molecule are studied as a function of geometry using an electron collision formalism in the framework of the R-matrix method. Up to 14 BF{sup +} target states are used in a close-coupling expansion and bound states are searched for as negative energy solutions of the scattering calculation. Potential energy curves and quantum defects are obtained for the excited states of BF. Resonance positions and widths are also calculated for Feshbach resonances in the system. The data obtained can be used to model dissociative recombination of the BF{sup +} molecular ion.
Electron affinity and excited states of methylglyoxal
Dauletyarov, Yerbolat; Dixon, Andrew R.; Wallace, Adam A.; Sanov, Andrei
2017-07-01
Using photoelectron imaging spectroscopy, we characterized the anion of methylglyoxal (X2A″ electronic state) and three lowest electronic states of the neutral methylglyoxal molecule: the closed-shell singlet ground state (X1A'), the lowest triplet state (a3A″), and the open-shell singlet state (A1A″). The adiabatic electron affinity (EA) of the ground state, EA(X1A') = 0.87(1) eV, spectroscopically determined for the first time, compares to 1.10(2) eV for unsubstituted glyoxal. The EAs (adiabatic attachment energies) of two excited states of methylglyoxal were also determined: EA(a3A″) = 3.27(2) eV and EA(A1A″) = 3.614(9) eV. The photodetachment of the anion to each of these two states produces the neutral species near the respective structural equilibria; hence, the a3A″ ← X2A″ and A1A″ ← X2A″ photodetachment transitions are dominated by intense peaks at their respective origins. The lowest-energy photodetachment transition, on the other hand, involves significant geometry relaxation in the X1A' state, which corresponds to a 60° internal rotation of the methyl group, compared to the anion structure. Accordingly, the X1A' ← X2A″ transition is characterized as a broad, congested band, whose vertical detachment energy, VDE = 1.20(4) eV, significantly exceeds the adiabatic EA. The experimental results are in excellent agreement with the ab initio predictions using several equation-of-motion methodologies, combined with coupled-cluster theory.
Coherent secondary emission from resonantly excited two-exciton states
DEFF Research Database (Denmark)
Birkedal, Dan
2000-01-01
The coherent interaction of light and the electronic states of semiconductors near the fundamental bandgap has been a very active topic of research since the advent of ultrafast lasers. While many of the ultrafast nonlinear properties of semiconductors have been well explained within mean field...... to the nonlinear susceptibility. The method exploits that emission from two-exciton coherences can occur in non-specular directions, with the recoil momentum taken up by an exciton left behind in the sample. Using ultrafast spectral interferometry we demonstrate the presence of this new coherent component...... of the secondary emission from quantum wells following ultrafast resonant excitation and find that it provides information on not only the bound biexcitons but also the biexciton continuum. Due to the heterodyne nature of the experimental technique we obtain both amplitude and phase of the coherent emission...
Model Studies of CBES (Chemically Bound Excited States) Decomposition.
1988-02-01
the nuclear coordinates. Since photons carry virtually no momentum, radiative decay is strictly forbidden. Molecules, such as FN3, which are...thermometer. Stainless steel cooling coils in the annulus between the reaction kettle and the pot were 7 Y*’ IL He COLD MASS TRAP FLOWMETER VACUUM I UV... SPACER T PYREX HN3 KETTLE ~~~TEFLON .v, COATED0 PADDLE H20 0 0 E FLECTRICALLY NaN 3 AND HEATED POT STEARIC ACID 0 0 0 DRAIN OIL Fig. 3 Detailed view of HN
Computed bound and continuum electronic states of the nitrogen molecule
Directory of Open Access Journals (Sweden)
Tennyson Jonathan
2015-01-01
Full Text Available The dissociative recombination (DR of N2+ is important for processes occurring in our atmosphere. However, it is not particularly well characterised, experimentally for the vibrational ground state and, theoretically for the v ≥ 4. We use the R-matrix method to compute potential energy curves for both the bound Rydberg states of nitrogen and for quasi-bound states lying in the continuum. Use of a fine mesh of internuclear separations allows the details of avoided crossings to be determined. The prospects for using the curves as the input for DR calculations is discussed.
Mapping the orbital structure of impurity bound states in a superconductor.
Choi, Deung-Jang; Rubio-Verdú, Carmen; de Bruijckere, Joeri; Ugeda, Miguel M; Lorente, Nicolás; Pascual, Jose Ignacio
2017-05-08
A magnetic atom inside a superconductor locally distorts superconductivity. It scatters Cooper pairs as a potential with broken time-reversal symmetry, leading to localized bound states with subgap excitation energies, named Shiba states. Most conventional approaches regarding Shiba states treat magnetic impurities as point scatterers with isotropic exchange interaction. Here, we show that the number and the shape of Shiba states are correlated to the spin-polarized atomic orbitals of the impurity, hybridized with the superconductor. Using scanning tunnelling spectroscopy, we spatially map the five Shiba excitations found on subsurface chromium atoms in Pb(111), resolving their particle and hole components. While particle components resemble d orbitals of embedded Cr atoms, hole components differ strongly from them. Density functional theory simulations correlate the orbital shapes to the magnetic ground state of the atom, and identify scattering channels and interactions, all valuable tools for designing atomic-scale superconducting devices.
Search for excited $B_c^{+}$ states
Aaij, Roel; LHCb Collaboration; Adinolfi, Marco; Ajaltouni, Ziad; Akar, Simon; Albrecht, Johannes; Alessio, Federico; Alexander, Michael; Alfonso Albero, Alejandro; Ali, Suvayu; Alkhazov, Georgy; Alvarez Cartelle, Paula; Alves Jr, Antonio Augusto; Amato, Sandra; Amerio, Silvia; Amhis, Yasmine; An, Liupan; Anderlini, Lucio; Andreassi, Guido; Andreotti, Mirco; Andrews, Jason; Appleby, Robert; Archilli, Flavio; d'Argent, Philippe; Arnau Romeu, Joan; Artamonov, Alexander; Artuso, Marina; Aslanides, Elie; Atzeni, Michele; Auriemma, Giulio; Baalouch, Marouen; Babuschkin, Igor; Bachmann, Sebastian; Back, John; Badalov, Alexey; Baesso, Clarissa; Baker, Sophie; Balagura, Vladislav; Baldini, Wander; Baranov, Alexander; Barlow, Roger; Barschel, Colin; Barsuk, Sergey; Barter, William; Baryshnikov, Fedor; Batozskaya, Varvara; Battista, Vincenzo; Bay, Aurelio; Beaucourt, Leo; Beddow, John; Bedeschi, Franco; Bediaga, Ignacio; Beiter, Andrew; Bel, Lennaert; Beliy, Nikita; Bellee, Violaine; Belloli, Nicoletta; 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Hutchcroft, David; Ibis, Philipp; Idzik, Marek; Ilten, Philip; Jacobsson, Richard; Jalocha, Pawel; Jans, Eddy; Jawahery, Abolhassan; Jiang, Feng; John, Malcolm; Johnson, Daniel; Jones, Christopher; Joram, Christian; Jost, Beat; Jurik, Nathan; Kandybei, Sergii; Karacson, Matthias; Kariuki, James Mwangi; Karodia, Sarah; Kazeev, Nikita; Kecke, Matthieu; Keizer, Floris; Kelsey, Matthew; Kenzie, Matthew; Ketel, Tjeerd; Khairullin, Egor; Khanji, Basem; Khurewathanakul, Chitsanu; Kirn, Thomas; Klaver, Suzanne; Klimaszewski, Konrad; Klimkovich, Tatsiana; Koliiev, Serhii; Kolpin, Michael; Kopecna, Renata; Koppenburg, Patrick; Kosmyntseva, Alena; Kotriakhova, Sofia; Kozeiha, Mohamad; Kravchuk, Leonid; Kreps, Michal; Kress, Felix Johannes; Krokovny, Pavel; Krzemien, Wojciech; Kucewicz, Wojciech; Kucharczyk, Marcin; Kudryavtsev, Vasily; Kuonen, Axel Kevin; Kvaratskheliya, Tengiz; Lacarrere, Daniel; Lafferty, George; Lai, Adriano; Lanfranchi, Gaia; Langenbruch, Christoph; Latham, Thomas; Lazzeroni, Cristina; 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Nguyen-Mau, Chung; Nieswand, Simon; Niet, Ramon; Nikitin, Nikolay; Nikodem, Thomas; Nogay, Alla; O'Hanlon, Daniel Patrick; Oblakowska-Mucha, Agnieszka; Obraztsov, Vladimir; Ogilvy, Stephen; Oldeman, Rudolf; Onderwater, Gerco; Ossowska, Anna; Otalora Goicochea, Juan Martin; Owen, Patrick; Oyanguren, Maria Aranzazu; Pais, Preema Rennee; Palano, Antimo; Palutan, Matteo; Papanestis, Antonios; Pappagallo, Marco; Pappalardo, Luciano; Parker, William; Parkes, Christopher; Passaleva, Giovanni; Pastore, Alessandra; Patel, Mitesh; Patrignani, Claudia; Pearce, Alex; Pellegrino, Antonio; Penso, Gianni; Pepe Altarelli, Monica; Perazzini, Stefano; Pereima, Dmitrii; Perret, Pascal; Pescatore, Luca; Petridis, Konstantinos; Petrolini, Alessandro; Petrov, Aleksandr; Petruzzo, Marco; Picatoste Olloqui, Eduardo; Pietrzyk, Boleslaw; Pietrzyk, Guillaume; Pikies, Malgorzata; Pinci, Davide; Pisani, Flavio; Pistone, Alessandro; Piucci, Alessio; Placinta, Vlad-Mihai; Playfer, Stephen; Plo Casasus, Maximo; Polci, Francesco; Poli Lener, Marco; Poluektov, Anton; Polyakov, Ivan; Polycarpo, Erica; Pomery, Gabriela Johanna; Ponce, Sebastien; Popov, Alexander; Popov, Dmitry; Poslavskii, Stanislav; Potterat, Cédric; Price, Eugenia; Prisciandaro, Jessica; Prouve, Claire; Pugatch, Valery; Puig Navarro, Albert; Pullen, Hannah Louise; Punzi, Giovanni; Qian, Wenbin; Qin, Jia-Jia; Quagliani, Renato; Quintana, Boris; Rachwal, Bartlomiej; Rademacker, Jonas; Rama, Matteo; Ramos Pernas, Miguel; Rangel, Murilo; Raniuk, Iurii; Ratnikov, Fedor; Raven, Gerhard; Ravonel Salzgeber, Melody; Reboud, Meril; Redi, Federico; Reichert, Stefanie; dos Reis, Alberto; Remon Alepuz, Clara; Renaudin, Victor; Ricciardi, Stefania; Richards, Sophie; Rihl, Mariana; Rinnert, Kurt; Robbe, Patrick; Robert, Arnaud; Rodrigues, Ana Barbara; Rodrigues, Eduardo; Rodriguez Lopez, Jairo Alexis; Rogozhnikov, Alexey; Roiser, Stefan; Rollings, Alexandra Paige; Romanovskiy, Vladimir; Romero Vidal, Antonio; Rotondo, Marcello; Rudolph, Matthew Scott; Ruf, Thomas; Ruiz Valls, Pablo; Ruiz Vidal, Joan; Saborido Silva, Juan Jose; Sadykhov, Elnur; Sagidova, Naylya; Saitta, Biagio; Salustino Guimaraes, Valdir; Sanchez Mayordomo, Carlos; Sanmartin Sedes, Brais; Santacesaria, Roberta; Santamarina Rios, Cibran; Santimaria, Marco; Santovetti, Emanuele; Sarpis, Gediminas; Sarti, Alessio; Satriano, Celestina; Satta, Alessia; Saunders, Daniel Martin; Savrina, Darya; Schael, Stefan; Schellenberg, Margarete; Schiller, Manuel; Schindler, Heinrich; Schmelling, Michael; Schmelzer, Timon; Schmidt, Burkhard; Schneider, Olivier; Schopper, Andreas; Schreiner, HF; Schubiger, Maxime; Schune, Marie Helene; Schwemmer, Rainer; Sciascia, Barbara; Sciubba, Adalberto; Semennikov, Alexander; Sepulveda, Eduardo Enrique; Sergi, Antonino; Serra, Nicola; Serrano, Justine; Sestini, Lorenzo; Seyfert, Paul; Shapkin, Mikhail; Shapoval, Illya; Shcheglov, Yury; Shears, Tara; Shekhtman, Lev; Shevchenko, Vladimir; Siddi, Benedetto Gianluca; Silva Coutinho, Rafael; Silva de Oliveira, Luiz Gustavo; Simi, Gabriele; Simone, Saverio; Sirendi, Marek; Skidmore, Nicola; Skwarnicki, Tomasz; Smith, Iwan Thomas; Smith, Jackson; Smith, Mark; Soares Lavra, Lais; Sokoloff, Michael; Soler, Paul; Souza De Paula, Bruno; Spaan, Bernhard; Spradlin, Patrick; Sridharan, Srikanth; Stagni, Federico; Stahl, Marian; Stahl, Sascha; Stefko, Pavol; Stefkova, Slavomira; Steinkamp, Olaf; Stemmle, Simon; Stenyakin, Oleg; Stepanova, Margarita; Stevens, Holger; Stone, Sheldon; Storaci, Barbara; Stracka, Simone; Stramaglia, Maria Elena; Straticiuc, Mihai; Straumann, Ulrich; Sun, Jiayin; Sun, Liang; Swientek, Krzysztof; Syropoulos, Vasileios; Szumlak, Tomasz; Szymanski, Maciej Pawel; T'Jampens, Stephane; Tayduganov, Andrey; Tekampe, Tobias; Tellarini, Giulia; Teubert, Frederic; Thomas, Eric; van Tilburg, Jeroen; Tilley, Matthew James; Tisserand, Vincent; Tobin, Mark; Tolk, Siim; Tomassetti, Luca; Tonelli, Diego; Tourinho Jadallah Aoude, Rafael; Tournefier, Edwige; Traill, Murdo; Tran, Minh Tâm; Tresch, Marco; Trisovic, Ana; Tsaregorodtsev, Andrei; Tsopelas, Panagiotis; Tully, Alison; Tuning, Niels; Ukleja, Artur; Usachov, Andrii; Ustyuzhanin, Andrey; Uwer, Ulrich; Vacca, Claudia; Vagner, Alexander; Vagnoni, Vincenzo; Valassi, Andrea; Valat, Sebastien; Valenti, Giovanni; Vazquez Gomez, Ricardo; Vazquez Regueiro, Pablo; Vecchi, Stefania; van Veghel, Maarten; Velthuis, Jaap; Veltri, Michele; Veneziano, Giovanni; Venkateswaran, Aravindhan; Verlage, Tobias Anton; Vernet, Maxime; Vesterinen, Mika; Viana Barbosa, Joao Vitor; Vieira, Daniel; Vieites Diaz, Maria; Viemann, Harald; Vilasis-Cardona, Xavier; Vitti, Marcela; Volkov, Vladimir; Vollhardt, Achim; Voneki, Balazs; Vorobyev, Alexey; Vorobyev, Vitaly; Voß, Christian; de Vries, Jacco; Vázquez Sierra, Carlos; Waldi, Roland; Walsh, John; Wang, Jianchun; Wang, Yilong; Ward, David; Wark, Heather Mckenzie; Watson, Nigel; Websdale, David; Weiden, Andreas; Weisser, Constantin; Whitehead, Mark; Wicht, Jean; Wilkinson, Guy; Wilkinson, Michael; Williams, Mark Richard James; Williams, Mike; Williams, Timothy; Wilson, Fergus; Wimberley, Jack; Winn, Michael Andreas; Wishahi, Julian; Wislicki, Wojciech; Witek, Mariusz; Wormser, Guy; Wotton, Stephen; Wyllie, Kenneth; Xie, Yuehong; Xu, Menglin; Xu, Qingnian; Xu, Zehua; Xu, Zhirui; Yang, Zhenwei; Yang, Zishuo; Yao, Yuezhe; Yin, Hang; Yu, Jiesheng; Yuan, Xuhao; Yushchenko, Oleg; Zarebski, Kristian Alexander; Zavertyaev, Mikhail; Zhang, Liming; Zhang, Yanxi; Zhelezov, Alexey; Zheng, Yangheng; Zhu, Xianglei; Zhukov, Valery; Zonneveld, Jennifer Brigitta; Zucchelli, Stefano
2017-01-01
A search is performed in the invariant mass spectrum of the $B_c^{+}\\pi^{+}\\pi^{-}$ system for the excited $B_c^{+}$ states $B_c(2^{1}S_{0})^+$ and $B_c(2^{3}S_{1})^+$ using a data sample of $pp$ collisions collected by the LHCb experiment at the centre-of-mass energy of $\\sqrt{s} = 8 \\,{\\mathrm{TeV}}$, corresponding to an integrated luminosity of $2 \\,{\\mathrm{fb^{-1}}}$. No evidence is seen for either state. Upper limits on the ratios of the production cross-sections of the $B_c(2^{1}S_{0})^+$ and $B_c(2^{3}S_{1})^+$ states times the branching fractions of ${B_c(2^{1}S_{0})^+} \\to {B_c^{+}\\pi^{+}\\pi^{-}}$ and ${B_c(2^{3}S_{1})^+} \\to {B_c^{*+}\\pi^{+}\\pi^{-}}$ over the production cross-section of the $B_c^{+}$ state are given as a function of their masses. They are found to be between 0.02 and 0.14 at $95\\%$ confidence level for $B_c(2^{1}S_{0})^+$ and $B_c(2^{3}S_{1})^+$ in the mass ranges $[6830, 6890] \\,{\\mathrm{MeV}}/c^{2}$ and $[6795,6890] \\,{\\mathrm{MeV}}/c^{2}$, respectively.
Excited states in {sup 155}Yb and
Energy Technology Data Exchange (ETDEWEB)
Ding, K. Y.; Cizewski, J. A.; Seweryniak, D.; Amro, H.; Carpenter, M. P.; Davids, C. N.; Fotiades, N.; Janssens, R. V. F.; Lauritsen, T.; Lister, C. J. (and others)
2001-09-01
The 270-MeV {sup 58}Ni+{sup 102}Pd reaction was used for the first recoil-decay tagging measurement with Gammasphere coupled to the Fragment Mass Analyzer at Argonne National Laboratory. Level structures of {sup 155}Yb, {sup 156}Lu, and {sup 157}Lu, as well as the excited states associated with the 25/2{sup -} isomer in {sup 155}Lu, are identified for the first time. The systematical behavior of the energy levels is compared with that of neighboring isotones and isotopes. The attractive interaction between h{sub 11/2} protons and h{sub 9/2} neutrons plays an important role in the structure of {sup 155}Yb and {sup 155,156}Lu.
Relativistic bound state approach to fundamental forces including gravitation
Directory of Open Access Journals (Sweden)
Morsch H.P.
2012-06-01
Full Text Available To describe the structure of particle bound states of nature, a relativistic bound state formalism is presented, which requires a Lagrangian including scalar coupling of two boson fields. The underlying mechanisms are quite complex and require an interplay of overlapping boson fields and fermion-antifermion production. This gives rise to two potentials, a boson-exchange potential and one identified with the long sought confinement potential in hadrons. With minimal requirements, two elementary massless fermions (quantons - with and without charge - and one gauge boson, hadrons and leptons but also atoms and gravitational systems are described by bound states with electric and magnetic coupling between the charges and spins of quantons. No need is found for colour, Higgs-coupling and supersymmetry.
Dancing Volvox: Hydrodynamic Bound States of Swimming Algae
Drescher, Knut; Leptos, Kyriacos C.; Tuval, Idan; Ishikawa, Takuji; Pedley, Timothy J.; Goldstein, Raymond E.
2013-01-01
The spherical alga Volvox swims by means of flagella on thousands of surface somatic cells. This geometry and its large size make it a model organism for studying the fluid dynamics of multicellularity. Remarkably, when two nearby Volvox colonies swim close to a solid surface, they attract one another and can form stable bound states in which they “waltz” or “minuet” around each other. A surface-mediated hydrodynamic attraction combined with lubrication forces between spinning, bottom-heavy Volvox explains the formation, stability, and dynamics of the bound states. These phenomena are suggested to underlie observed clustering of Volvox at surfaces. PMID:19518757
Excited State Spectra and Dynamics of Phenyl-Substituted Butadienes
DEFF Research Database (Denmark)
Wallace-Williams, Stacie E.; Schwartz, Benjamin J.; Møller, Søren
1994-01-01
A combination of steady-state and dynamic spectral measurements are used to provide new insights into the nature of the excited-state processes of all-trans-1,4-diphenyl-1,3-butadiene and several analogs: 1,4-diphenyl- 1,3-cyclopentadiene, 1,1,4,4-tetraphenylbutadiene, 1,2,3,4-tetraphenyl-1,3-cyc...... indicate that phenyl torsional motion is not important to the excited-state dynamics and reveal alternative excited-state reaction pathways. The results demonstrate how molecular systems that are structually similar can exhibit different electronic properties and excited-state dynamics....
Bound on local unambiguous discrimination between multipartite quantum states
Yang, Ying-Hui; Gao, Fei; Tian, Guo-Jing; Cao, Tian-Qing; Zuo, Hui-Juan; Wen, Qiao-Yan
2015-02-01
We investigate the upper bound on unambiguous discrimination by local operations and classical communication. We demonstrate that any set of linearly independent multipartite pure quantum states can be locally unambiguously discriminated if the number of states in the set is no more than , where the space spanned by the set can be expressed in the irreducible form and is the optimal local dimension of the party. That is, is an upper bound. We also show that it is tight, namely there exists a set of states, in which at least one of the states cannot be locally unambiguously discriminated. Our result gives the reason why the multiqubit system is the only exception when any three quantum states are locally unambiguously distinguished.
Three-body bound states with zero-range interaction in the Bethe-Salpeter approach
Ydrefors, E.; Alvarenga Nogueira, J. H.; Gigante, V.; Frederico, T.; Karmanov, V. A.
2017-07-01
The Bethe-Salpeter equation for three bosons with zero-range interaction is solved for the first time. For comparison the light-front equation is also solved. The input is the two-body scattering length and the outputs are the three-body binding energies, Bethe-Salpeter amplitudes and light-front wave functions. Three different regimes are analyzed: (i) For weak enough two-body interaction the three-body system is unbound. (ii) For stronger two-body interaction a three-body bound state appears. It provides an interesting example of a deeply bound Borromean system. (iii) For even stronger two-body interaction this state becomes unphysical with a negative mass squared. However, another physical (excited) state appears, found previously in light-front calculations. The Bethe-Salpeter approach implicitly incorporates three-body forces of relativistic origin, which are attractive and increase the binding energy.
Stieltjes electrostatic model interpretation for bound state problems
Indian Academy of Sciences (India)
In this paper, it is shown that Stieltjes electrostatic model and quantum Hamilton Jacobi formalism are analogous to each other. This analogy allows the bound state problem to mimic as unit moving imaginary charges i ℏ , which are placed in between the two fixed imaginary charges arising due to the classical turning ...
A quantum bound-state description of black holes
Energy Technology Data Exchange (ETDEWEB)
Hofmann, Stefan [Arnold Sommerfeld Center for Theoretical Physics, LMU-München, Theresienstrasse 37, 80333 München (Germany); Rug, Tehseen, E-mail: Tehseen.Rug@physik.uni-muenchen.de [Arnold Sommerfeld Center for Theoretical Physics, LMU-München, Theresienstrasse 37, 80333 München (Germany); Max-Planck-Institut für Physik, Föhringer Ring 6, 80805 München (Germany)
2016-01-15
A relativistic framework for the description of bound states consisting of a large number of quantum constituents is presented, and applied to black-hole interiors. At the parton level, the constituent distribution, number and energy density inside black holes are calculated, and gauge corrections are discussed. A simple scaling relation between the black-hole mass and constituent number is established.
Scaling properties of net information measures for bound states of ...
Indian Academy of Sciences (India)
Using dimensional analyses, the scaling properties of the Heisenberg uncertainty relationship as well as the various information theoretical uncertainty-like relationships are derived for the bound states corresponding to the superposition of the power potential of the form () = + $^{n_{i}}, where , , , ...
Towards flavored bound states beyond rainbows and ladders
Energy Technology Data Exchange (ETDEWEB)
El-Bennich, B.; Rojas, E.; Melo, J. P. B. C. de [Laboratório de Física Teórica e Computacional, Universidade Cruzeiro do Sul, São Paulo 01506-000 SP (Brazil); Paracha, M. A. [Laboratorio de Fisica Teorica e Computacional, Universidade Cruzeiro do Sul, Sao Paulo 01506-000 SP, Brazil and Centre for Advanced Mathematics and Physics, National University of Science and Technology, Islamabad (Pakistan)
2014-11-11
We give a snapshot of recent progress in solving the Dyson-Schwinger equation with a beyond rainbow-ladder ansatz for the dressed quark-gluon vertex which includes ghost contributions. We discuss the motivations for this approach with regard to heavy-flavored bound states and form factors and briefly describe future steps to be taken.
Higgs interchange and bound states of superheavy fermions
Indian Academy of Sciences (India)
Their dynamical production mechanisms are also considered. In §2.3 the existing theoretical models for 4G bound states are discussed. In §2.4 the general aspects of the present model are introduced. In §3 the dynamical model of the present work is discussed in detail. In particular, in. §3.1 the relativistic kinetic energy ...
Hartree–Fock variational bounds for ground state energy of ...
Indian Academy of Sciences (India)
The existence of a stable equilibrium high density ferromagnetic state with spheroidal occupation function is possible as long as the ratio of coupling constants Γcm ≡ (U0a3/μ2) is not very small compared to 1. Keywords. Chargeless fermions; magnetic dipole–dipole interaction; Hartree–Fock bounds; ferromagnetic ground ...
Hartree–Fock variational bounds for ground state energy of ...
Indian Academy of Sciences (India)
We use different determinantal Hartree–Fock (HF) wave functions to calculate true variational upper bounds for the ground state energy of spin-half fermions in volume 0, with mass , electric charge zero, and magnetic moment , interacting through magnetic dipole–dipole interaction. We ﬁnd that at high densities ...
In-medium K̄ interactions and bound states
Directory of Open Access Journals (Sweden)
Gal Avraham
2014-01-01
Full Text Available Correct treatment of subthreshold K̄ N dynamics is mandatory in K− -atom and K̄ -nuclear bound-state calculations, as demonstrated by using in-medium chirally-based models of K̄ N interactions. Recent studies of kaonic atom data reveal appreciable multi-nucleon contributions. K̄ -nuclear widths larger than 50 MeV are anticipated.
Chiral Symmetry, Heavy Quark Symmetry and Bound States
Yoshida, Yuhsuke
1995-01-01
I investigate the bound state problems of lowest-lying mesons and heavy mesons. Chiral symmetry is essential when one consider lowest-lying mesons. Heavy quark symmetry plays an central role in considering the semi-leptonic form factors of heavy mesons. Various properties based on the symmetries are revealed using Bethe-Salpeter equations.
Vibronic coupling in the excited-states of carotenoids
Energy Technology Data Exchange (ETDEWEB)
Miki, Takeshi [Physikalisch-Chemisches Institut; Ruprecht-Karls-Universität Heidelberg; D-69120 Heidelberg, Germany; Buckup, Tiago [Physikalisch-Chemisches Institut; Ruprecht-Karls-Universität Heidelberg; D-69120 Heidelberg, Germany; Krause, Marie S. [Physikalisch-Chemisches Institut; Ruprecht-Karls-Universität Heidelberg; D-69120 Heidelberg, Germany; Southall, June [College of Medical; Veterinary, and Life Science; University of Glasgow; G12 8QQ Glasgow, UK; Cogdell, Richard J. [College of Medical; Veterinary, and Life Science; University of Glasgow; G12 8QQ Glasgow, UK; Motzkus, Marcus [Physikalisch-Chemisches Institut; Ruprecht-Karls-Universität Heidelberg; D-69120 Heidelberg, Germany
2016-01-01
The ultrafast femtochemistry of carotenoids is governed by the interaction between electronic excited states, which has been explained by the relaxation dynamics within a few hundred femtoseconds from the lowest optically allowed excited state S_{2}to the optically dark state S_{1}.
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.
Zhu, Guo-Zhu; Huang, Dao-Ling; Wang, Lai-Sheng
2017-07-01
We report a photoelectron imaging and photodetachment study of cryogenically cooled 3-hydroxyphenoxide (3HOP) anions, m-HO(C6H4)O-. In a previous preliminary study, two conformations of the cold 3HOP anions with different dipole bound states were observed [D. L. Huang et al., J. Phys. Chem. Lett. 6, 2153 (2015)]. Five near-threshold vibrational resonances were revealed in the photodetachment spectrum from the dipole-bound excited states of the two conformations. Here, we report a more extensive investigation of the two conformers with observation of thirty above-threshold vibrational resonances in a wide spectral range between 18 850 and 19 920 cm-1 (˜1000 cm-1 above the detachment thresholds). By tuning the detachment laser to the vibrational resonances in the photodetachment spectrum, high-resolution conformation-selective resonant photoelectron images are obtained. Using information of the autodetachment channels and theoretical vibrational frequencies, we are able to assign the resonant peaks in the photodetachment spectrum: seventeen are assigned to vibrational levels of anti-3HOP, eight to syn-3HOP, and five to overlapping vibrational levels of both conformers. From the photodetachment spectrum and the conformation-selective resonant photoelectron spectra, we have obtained fourteen fundamental vibrational frequencies for the neutral syn- and anti-m-HO(C6H4)Oṡ radicals. The possibility to produce conformation-selected neutral beams using resonant photodetachment via dipole-bound excited states of anions is discussed.
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.
Bound Electron States in Skew-symmetric Quantum Wire Intersections
2014-01-01
for electronic transport studies was to confine resonant- tunneling heterostructures laterally with a fabrication-imposed po- tential. This approach...Research Office P.O. Box 12211 Research Triangle Park, NC 27709-2211 Quantum Wires, Crossed Nanowires , Trapped Electron States, Quantum Dots REPORT...realistic systems such as semiconductor nanowire films and carbon nanotube bundles. Bound electron states in skew-symmetric quantum wire intersections by
Extending Quantum Chemistry of Bound States to Electronic Resonances
Jagau, Thomas-C.; Bravaya, Ksenia B.; Krylov, Anna I.
2017-05-01
Electronic resonances are metastable states with finite lifetime embedded in the ionization or detachment continuum. They are ubiquitous in chemistry, physics, and biology. Resonances play a central role in processes as diverse as DNA radiolysis, plasmonic catalysis, and attosecond spectroscopy. This review describes novel equation-of-motion coupled-cluster (EOM-CC) methods designed to treat resonances and bound states on an equal footing. Built on complex-variable techniques such as complex scaling and complex absorbing potentials that allow resonances to be associated with a single eigenstate of the molecular Hamiltonian rather than several continuum eigenstates, these methods extend electronic-structure tools developed for bound states to electronic resonances. Selected examples emphasize the formal advantages as well as the numerical accuracy of EOM-CC in the treatment of electronic resonances. Connections to experimental observables such as spectra and cross sections, as well as practical aspects of implementing complex-valued approaches, are also discussed.
Resolving the Spatial Structures of Bound Hole States in Black Phosphorus.
Qiu, Zhizhan; Fang, Hanyan; Carvalho, Alexandra; Rodin, A S; Liu, Yanpeng; Tan, Sherman J R; Telychko, Mykola; Lv, Pin; Su, Jie; Wang, Yewu; Castro Neto, A H; Lu, Jiong
2017-11-08
Understanding the local electronic properties of individual defects and dopants in black phosphorus (BP) is of great importance for both fundamental research and technological applications. Here, we employ low-temperature scanning tunnelling microscope (LT-STM) to probe the local electronic structures of single acceptors in BP. We demonstrate that the charge state of individual acceptors can be reversibly switched by controlling the tip-induced band bending. In addition, acceptor-related resonance features in the tunnelling spectra can be attributed to the formation of Rydberg-like bound hole states. The spatial mapping of the quantum bound states shows two distinct shapes evolving from an extended ellipse shape for the 1s ground state to a dumbbell shape for the 2p x excited state. The wave functions of bound hole states can be well-described using the hydrogen-like model with anisotropic effective mass, corroborated by our theoretical calculations. Our findings not only provide new insight into the many-body interactions around single dopants in this anisotropic two-dimensional material but also pave the way to the design of novel quantum devices.
Vibrationally excited state stectroscopy of radicals in a supersonic plasma
G. Bazalgette Courreges-Lacoste, J. Bulthuis, S. Stolte, T. Motylewski; Linnartz, H.V.J.
2001-01-01
A plasma source based on a multilayer discharge geometry in combination with a time-of-flight REMPI experiment is used to study rotationally cold spectra of highly excited vibrational states of mass selected radicals. The rovibrational state distributions upon discharge excitation are characterised
Observation of Andreev bound states at spin-active interfaces
Energy Technology Data Exchange (ETDEWEB)
Beckmann, Detlef; Wolf, Michael Johannes [KIT, Institut fuer Nanotechnologie (Germany); Huebler, Florian [KIT, Institut fuer Nanotechnologie (Germany); KIT, Institut fuer Festkoerperphysik (Germany); Loehneysen, Hilbert von [KIT, Institut fuer Festkoerperphysik (Germany); KIT, Physikalisches Institut (Germany)
2013-07-01
We report on high-resolution differential conductance experiments on nanoscale superconductor/ferromagnet tunnel junctions with ultra-thin oxide tunnel barriers. We observe subgap conductance features which are symmetric with respect to bias, and shift according to the Zeeman energy with an applied magnetic field. These features can be explained by resonant transport via Andreev bound states induced by spin-active scattering at the interface. From the energy and the Zeeman shift of the bound states, both the magnitude and sign of the spin-dependent interfacial phase shifts between spin-up and spin-down electrons can be determined. These results contribute to the microscopic insight into the triplet proximity effect at spin-active interfaces.
Bound state equation for the Nakanishi weight function
Directory of Open Access Journals (Sweden)
J. Carbonell
2017-06-01
Full Text Available The bound state Bethe–Salpeter amplitude was expressed by Nakanishi using a two-dimensional integral representation, in terms of a smooth weight function g, which carries the detailed dynamical information. A similar, but one-dimensional, integral representation can be obtained for the Light-Front wave function in terms of the same weight function g. By using the generalized Stieltjes transform, we first obtain g in terms of the Light-Front wave function in the complex plane of its arguments. Next, a new integral equation for the Nakanishi weight function g is derived for a bound state case. It has the standard form g=Ng, where N is a two-dimensional integral operator. We give the prescription for obtaining the kernel N starting with the kernel K of the Bethe–Salpeter equation. The derivation is valid for any kernel given by an irreducible Feynman amplitude.
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.
Bound States in the Continuum in Nuclear and Hadron Physics
Lenske, H; Cao, Xu
2015-01-01
The population of bound states in the continuum and their spectral properties are studied on the nuclear and hadronic scale. The theoretical approach is presented and realizations in nuclear and charmonium spectroscopy are dis- cussed. The universality of the underlying dynamical principles is pointed out. Applications to nuclear systems at the neutron dripline and for charmonium spectroscopy by $e^- e^+ \\to D\\bar{D}$ production are discussed.
A quantum bound-state description of black holes
Directory of Open Access Journals (Sweden)
Stefan Hofmann
2016-01-01
Full Text Available A relativistic framework for the description of bound states consisting of a large number of quantum constituents is presented, and applied to black-hole interiors. At the parton level, the constituent distribution, number and energy density inside black holes are calculated, and gauge corrections are discussed. A simple scaling relation between the black-hole mass and constituent number is established.
R-matrix calculations for few-quark bound states
Energy Technology Data Exchange (ETDEWEB)
Shalchi, M.A. [Instituto de Fisica Teorica, UNESP, Sao Paulo, SP (Brazil); Hadizadeh, M.R. [Ohio University, Institute of Nuclear and Particle Physics and Department of Physics and Astronomy, Athens, OH (United States); Central State University, College of Science and Engineering, Wilberforce, OH (United States)
2016-10-15
The R-matrix method is implemented to study the heavy charm and bottom diquark, triquark, tetraquark, and pentaquarks in configuration space, as the bound states of quark-antiquark, diquark-quark, diquark-antidiquark, and diquark-antitriquark systems, respectively. The mass spectrum and the size of these systems are calculated for different partial wave channels. The calculated masses are compared with recent theoretical results obtained by other methods in momentum and configuration spaces and also by available experimental data. (orig.)
Bound states of the Dirac equation on Kerr spacetime
Dolan, Sam R
2015-01-01
We formulate the Dirac equation for a massive neutral spin-half particle on a rotating black hole spacetime, and we consider its (quasi)bound states: gravitationally-trapped modes which are regular across the future event horizon. These bound states decay with time, due to the absence of superradiance in the (single-particle) Dirac field. We introduce a practical method for computing the spectrum of energy levels and decay rates, and we compare our numerical results with known asymptotic results in the small-$M \\mu$ and large-$M \\mu$ regimes. By applying perturbation theory in a horizon-penetrating coordinate system, we compute the `fine structure' of the energy spectrum, and show good agreement with numerical results. We obtain data for a hyperfine splitting due to black hole rotation. We evolve generic initial data in the time domain, and show how Dirac bound states appear as spectral lines in the power spectra. In the rapidly-rotating regime, we find that the decay of low-frequency co-rotating modes is sup...
Bound-state formation in falling liquid films
Nguyen, Phuc-Khanh; Pradas, Marc; Kalliadasis, Serafim; Bontozoglou, Vasilis
2012-11-01
Direct numerical simulation shows that the interaction between solitary pulses may give rise to the formation of bound states consisting of two or more pulses separated by well-defined distances and traveling at the same velocity. Stationary pulse couples are studied first. The resulting equilibrium pulse distances compare favorably to theoretical predictions at large and intermediate pulse separations. When the two pulses are closely spaced, the theory becomes increasingly less accurate. Their time-dependent simulations indicate that all initial conditions of large separations lead to a monotonic attraction or repulsion to the stable bound states. However, intermediate range leads to a self-sustained oscillatory variation of the pulse separation distance, with well-defined amplitude and period, and a mean separation coinciding with the stationary distance. Eventually a very close separation causes an explosive repulsion of two pulses toward much larger stable separation. Bound states consisting of three pulses are computed next. The equilibrium separation distances in a symmetric system are similar to predictions based on simple couples. However, in an asymmetric one, they deviate significantly from simple predictions. Partially supported by FP7-Marie Curie ITN-``MULTIFLOW''-GA-214919-2.
Excited-State Deactivation of Branched Phthalocyanine Compounds.
Zhu, Huaning; Li, Yang; Chen, Jun; Zhou, Meng; Niu, Yingli; Zhang, Xinxing; Guo, Qianjin; Wang, Shuangqing; Yang, Guoqiang; Xia, Andong
2015-12-21
The excited-state relaxation dynamics and chromophore interactions in two phthalocyanine compounds (bis- and trisphthalocyanines) are studied by using steady-state and femtosecond transient absorption spectral measurements, where the excited-state energy-transfer mechanism is explored. By exciting phthalocyanine compounds to their second electronically excited states and probing the subsequent relaxation dynamics, a multitude of deactivation pathways are identified. The transient absorption spectra show the relaxation pathway from the exciton state to excimer state and then back to the ground state in bisphthalocyanine (bis-Pc). In trisphthalocyanine (tris-Pc), the monomeric and dimeric subunits are excited and the excitation energy transfers from the monomeric vibrationally hot S1 state to the exciton state of a pre-associated dimer, with subsequent relaxation to the ground state through the excimer state. The theoretical calculations and steady-state spectra also show a face-to-face conformation in bis-Pc, whereas in tris-Pc, two of the three phthalocyanine branches form a pre-associated face-to-face dimeric conformation with the third one acting as a monomeric unit; this is consistent with the results of the transient absorption experiments from the perspective of molecular structure. The detailed structure-property relationships in phthalocyanine compounds is useful for exploring the function of molecular aggregates in energy migration of natural photosynthesis systems. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Direct conversion of graphite into diamond through electronic excited states
Nakayama, H
2003-01-01
An ab initio total energy calculation has been performed for electronic excited states in diamond and rhombohedral graphite by the full-potential linearized augmented plane wave method within the framework of the local density approximation (LDA). First, calculations for the core-excited state in diamond have been performed to show that the ab initio calculations based on the LDA describe the wavefunctions in the electronic excited states as well as in the ground state quite well. Fairly good coincidence with both experimental data and theoretical prediction has been obtained for the lattice relaxation of the core exciton state. The results of the core exciton state are compared with nitrogen-doped diamond. Next, the structural stability of rhombohedral graphite has been investigated to examine the possibility of the transition into the diamond structure through electronic excited states. While maintaining the rhombohedral symmetry, rhombohedral graphite can be spontaneously transformed to cubic diamond. Tota...
Two-Photon Excitation of Conjugated Molecules in Solution: Spectroscopy and Excited-State Dynamics
Elles, Christopher G.; Houk, Amanda L.; de Wergifosse, Marc; Krylov, Anna
2017-06-01
We examine the two-photon absorption (2PA) spectroscopy and ultrafast excited-state dynamics of several conjugated molecules in solution. By controlling the relative wavelength and polarization of the two photons, the 2PA measurements provide a more sensitive means of probing the electronic structure of a molecule compared with traditional linear absorption spectra. We compare experimental spectra of trans-stilbene, cis-stilbene, and phenanthrene in solution with the calculated spectra of the isolated molecules using EOM-EE-CCSD. The calculated spectra show good agreement with the low-energy region of the experimental spectra (below 6 eV) after suppressing transitions with strong Rydberg character and accounting for solvent and method-dependent shifts of the valence transitions. We also monitor the excited state dynamics following two-photon excitation to high-lying valence states of trans-stilbene up to 6.5 eV. The initially excited states rapidly relax to the lowest singlet excited state and then follow the same reaction path as observed following direct one-photon excitation to the lowest absorption band at 4.0 eV.
A Simple Hubbard Model for the Excited States of Dibenzoterrylene
Sadeq, Z S
2016-01-01
We use a simple Hubbard model to characterize the electronic excited states of the dibenzoterrylene (DBT) molecule; we compute the excited state transition energies and oscillator strengths from the ground state to several singlet excited states. We consider the lowest singlet and triplet states of the molecule, examine their wavefunctions, and compute the density correlation functions that describe these states. We find that the DBT ground state is mostly a closed shell singlet with very slight radical character. We predict a relatively small singlet-triplet splitting of 0.75 eV, which is less than the mid-sized -acenes but larger than literature predictions for this state; this is because the Hubbard interaction makes a very small correction to the singlet and triplet states.
Coherent excitation of a single atom to a Rydberg state
DEFF Research Database (Denmark)
Miroshnychenko, Yevhen; Gaëtan, Alpha; Evellin, Charles
2010-01-01
We present the coherent excitation of a single Rubidium atom to the Rydberg state 58d3/2 using a two-photon transition. The experimental setup is described in detail, as are experimental techniques and procedures. The coherence of the excitation is revealed by observing Rabi oscillations between...
Electronically excited states of tryptamine and its microhydrated complex
Schmitt, M.; Brause, R.; Marian, C.M.; Salzmann, S.; Meerts, W.L.
2006-01-01
The lowest electronically excited singlet states of tryptamine and the tryptamine (H2O)(1) cluster have been studied, using time dependent density functional theory for determination of the geometries and multireference configuration interaction for the vertical and adiabatic excitation energies,
Excited state of {sup 7}He and its unique structure
Energy Technology Data Exchange (ETDEWEB)
Korsheninnikov, A.A.; Golovkov, M.S.; Ozawa, A.; Yoshida, K.; Tanihata, I.; Fulop, Z.; Kusaka, K.; Morimoto, K.; Otsu, H.; Petrascu, H.; Tokanai, F. [Institute of Physical and Chemical Research, Wako, Saitama (Japan); Kuzmin, E.A.; Nikolskii, E.Yu.; Novatskii, B.G.; Ogloblin, A.A. [Russian Research Centre Kurchatov Inst., Moscow (Russian Federation)
2000-07-01
The transfer reaction p({sup 8}He,d){sup 7}He with the exotic {sup 8}He-beam has been studied by correlational measurements, and an excited state of {sup 7}He was observed. Most likely, it has a structure with a neutron in an excited state coupled to the {sup 6}He-core which itself is in the excited 2{sup +}-state. The transfer reaction p({sup 8}He,{sup 2}He){sup 7}H was also studied, and manifestation on the possible existence of the resonance {sup 7}H was obtained. (orig.)
A narrow quasi-bound state of the DNN system
Energy Technology Data Exchange (ETDEWEB)
Doté, A., E-mail: dote@post.kek.jp [KEK Theory Center, Institute of Particle and Nuclear Studies (IPNS), High Energy Accelerator Research Organization (KEK), 1-1 Oho, Tsukuba, Ibaraki, 305-0801 (Japan); J-PARC Branch, KEK Theory Center, IPNS, KEK, 203-1, Shirakata, Tokai, Ibaraki, 319-1106 (Japan); Bayar, M. [Departamento de Física Teórica and IFIC, Centro Mixto Universidad de Valencia-CSIC, Institutos de Investigación de Paterna, Aptdo. 22085, 46071 Valencia (Spain); Department of Physics, Kocaeli University, 41380 Izmit (Turkey); Xiao, C.W. [Departamento de Física Teórica and IFIC, Centro Mixto Universidad de Valencia-CSIC, Institutos de Investigación de Paterna, Aptdo. 22085, 46071 Valencia (Spain); Hyodo, T. [Department of Physics, Tokyo Institute of Technology, Meguro, 152-8551 (Japan); Oka, M. [J-PARC Branch, KEK Theory Center, IPNS, KEK, 203-1, Shirakata, Tokai, Ibaraki, 319-1106 (Japan); Department of Physics, Tokyo Institute of Technology, Meguro, 152-8551 (Japan); Oset, E. [Departamento de Física Teórica and IFIC, Centro Mixto Universidad de Valencia-CSIC, Institutos de Investigación de Paterna, Aptdo. 22085, 46071 Valencia (Spain)
2013-09-20
We have investigated a charmed system of DNN (composed of two nucleons and a D meson) by a complementary study with a variational calculation and a Faddeev calculation with fixed-center approximation (Faddeev-FCA). In the present study, we employ a DN potential based on a vector–meson exchange picture in which a resonant Λ{sub c}(2595) is dynamically generated as a DN quasi-bound state, similarly to the Λ(1405) as a K{sup ¯}N one in the strange sector. As a result of the study of variational calculation with an effective DN potential and three kinds of NN potentials, the DNN(J{sup π}=0{sup −},I=1/2) is found to be a narrow quasi-bound state below Λ{sub c}(2595)N threshold: total binding energy ∼225 MeV and mesonic decay width ∼25 MeV. On the other hand, the J{sup π}=1{sup −} state is considered to be a scattering state of Λ{sub c}(2595) and a nucleon. These results are essentially supported by the Faddeev-FCA calculation. By the analysis of the variational wave function, we have found a unique structure in the DNN(J{sup π}=0{sup −},I=1/2) such that the D meson stays around the center of the total system due to the heaviness of the D meson.
Excited State Dynamics of DNA and RNA bases
Hudock, Hanneli; Levine, Benjamin; Martinez, Todd
2007-03-01
Recent ultrafast spectroscopic experiments have reported excited state lifetimes for DNA and RNA bases and assigned these lifetimes to various electronic states. We have used theoretical and simulation methods to describe the excited state dynamics of these bases in an effort to provide a mechanistic explanation for the observed lifetimes. Our simulations are based on ab initio molecular dynamics, where the electronic and nuclear Schrodinger equations are solved simultaneously. The results are further verified by comparison to high-level ab initio electronic structure methods, including dynamic electron correlation effects through multireference perturbation theory, at important points along the dynamical pathways. Our results provide an explanation of the photochemical mechanism leading to nonradiative decay of the electronic excited states and some suggestions as to the origin of the different lifetimes. Comparisons between pyrimidines illustrate how chemical differences impact excited state dynamics and may play a role in explaining the propensity for dimer formation in thymine.
Negative Binomial States of the Radiation Field and their Excitations are Nonlinear Coherent States
Wang, Xiao-Guang; Fu, Hong-Chen
1999-01-01
We show that the well-known negative binomial states of the radiation field and their excitations are nonlinear coherent states. Excited nonlinear coherent state are still nonlinear coherent states with different nonlinear functions. We finally give exponential form of the nonlinear coherent states and remark that the binomial states are not nonlinear coherent states.
Cyclopropyl Group: An Excited-State Aromaticity Indicator?
Ayub, Rabia; Papadakis, Raffaello; Jorner, Kjell; Zietz, Burkhard; Ottosson, Henrik
2017-10-04
The cyclopropyl (cPr) group, which is a well-known probe for detecting radical character at atoms to which it is connected, is tested as an indicator for aromaticity in the first ππ* triplet and singlet excited states (T 1 and S 1 ). Baird's rule says that the π-electron counts for aromaticity and antiaromaticity in the T 1 and S 1 states are opposite to Hückel's rule in the ground state (S 0 ). Our hypothesis is that the cPr group, as a result of Baird's rule, will remain closed when attached to an excited-state aromatic ring, enabling it to be used as an indicator to distinguish excited-state aromatic rings from excited-state antiaromatic and nonaromatic rings. Quantum chemical calculations and photoreactivity experiments support our hypothesis; calculated aromaticity indices reveal that openings of cPr substituents on [4n]annulenes ruin the excited-state aromaticity in energetically unfavorable processes. Yet, polycyclic compounds influenced by excited-state aromaticity (e.g., biphenylene), as well as 4nπ-electron heterocycles with two or more heteroatoms represent limitations. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Stationary bound states of Dirac particles in collapsar's fields
Gorbatenko, M. V.; Neznamov, V. P.
2012-03-01
For a Schwarzschild gravitational field by use of a self-conjugate Hamiltonian with a flat scalar product in a wide interval of gravitational constant stationary non-decaiing in time bound states for spin 1/2 elementary particles have been obtained for a first time. To obtain a discrete energies spectrum a boundary condition was introduced, corresponding to null current density of Dirac partciles near the events horizon. The results obtained could lead to reevaluation of some existing representations of the standart cosmological model, related with the Universe's evolution and with collapsars interactions with encountering media.
Quarkonium-nucleus bound states from lattice QCD
Energy Technology Data Exchange (ETDEWEB)
Beane, S. R. [Univ. of Washington, Seattle, WA (United States); Chang, E. [Univ. of Washington, Seattle, WA (United States); Cohen, S. D. [Univ. of Washington, Seattle, WA (United States); Detmold, W. [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Lin, H. -W. [Univ. of Washington, Seattle, WA (United States); Orginos, K. [College of William and Mary, Williamsburg, VA (United States); Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States); Parreño, A. [Univ., de Barcelona, Marti Franques (Spain); Savage, M. J. [Univ. of Washington, Seattle, WA (United States)
2015-06-11
Quarkonium-nucleus systems are composed of two interacting hadronic states without common valence quarks, which interact primarily through multi-gluon exchanges, realizing a color van der Waals force. We present lattice QCD calculations of the interactions of strange and charm quarkonia with light nuclei. Both the strangeonium-nucleus and charmonium-nucleus systems are found to be relatively deeply bound when the masses of the three light quarks are set equal to that of the physical strange quark. Extrapolation of these results to the physical light-quark masses suggests that the binding energy of charmonium to nuclear matter is B < 40 MeV.
Bridge between bound state and reaction effective nucleon–nucleon ...
Indian Academy of Sciences (India)
Bridge between bound state and N–N potentials. Table 2. Parameters of the potential. v0 (MeV). 590. 432. 448. 495 c (fm). 1.34. 1.12. 1.03. 0.99 r0 (fm). 1.2. 1.2. 1.2. 1.2 σ (fm). 0.8. 1.0. 1.2. 1.4. BE (MeV). 128.4. 127.6. 127.5. 126.8. R (fm). 2.73. 2.73. 2.73. 2.73. It must be mentioned here that in our earlier detailed analysis ...
Relation between properties of long-range diatomic bound states
DEFF Research Database (Denmark)
Spirko, Vladimir; Sauer, Stephan P. A.; Szalewicz, Krzysztof
2013-01-01
Long-range states of diatomic molecules have average values of internuclear separations at least one order of magnitude larger than the equilibrium value of R. For example, the helium dimer 4He2 has a single bound state with of about 50 Å. We show that the properties of these states, such as ...>, the dissociation energy, or the s-wave scattering length, can be related by simple, yet very accurate formulas if a potential energy curve is known. By examining a range of ab initio and empirical helium dimer potentials, as well as scaling these potentials, we found that the formulas remain accurate even if very...
Helical liquids and Majorana bound states in quantum wires.
Oreg, Yuval; Refael, Gil; von Oppen, Felix
2010-10-22
We show that the combination of spin-orbit coupling with a Zeeman field or strong interactions may lead to the formation of a helical electron liquid in single-channel quantum wires, with spin and velocity perfectly correlated. We argue that zero-energy Majorana bound states are formed in various situations when such wires are situated in proximity to a conventional s-wave superconductor. This occurs when the external magnetic field, the superconducting gap, or, most simply, the chemical potential vary along the wire. These Majorana states do not require the presence of a vortex in the system. Experimental consequences of the helical liquid and the Majorana states are also discussed.
Excited state dynamics of liquid water near the surface
Directory of Open Access Journals (Sweden)
Schultz Thomas
2013-03-01
Full Text Available Time resolved photoelectron spectroscopy explores the excited state dynamics of liquid water in presence of cations close to the surface. A transient hydrated electroncation complex is observed.
Vibrational kinetics of electronically excited states in H2 discharges
Colonna, Gianpiero; Pietanza, Lucia D.; D'Ammando, Giuliano; Celiberto, Roberto; Capitelli, Mario; Laricchiuta, Annarita
2017-11-01
The evolution of atmospheric pressure hydrogen plasma under the action of repetitively ns electrical pulse has been investigated using a 0D state-to-state kinetic model that self-consistently couples the master equation of heavy particles and the Boltzmann equation for free electrons. The kinetic model includes, together with atomic hydrogen states and the vibrational kinetics of H2 ground state, vibrational levels of singlet states, accounting for the collisional quenching, having a relevant role because of the high pressure. The mechanisms of excitations, radiative decay and collisional quenching involving the excited H2 states and the corresponding cross sections, integrated over the non-equilibrium electron energy distribution function (EEDF) to obtain kinetic rates, are discussed in the light of the kinetic simulation results, i.e. the time evolution during the pulse of the plasma composition, of the EEDF and of the vibrational distributions of ground and singlet excited states.
Energy Technology Data Exchange (ETDEWEB)
Requardt, M.
1985-01-01
For a large class of potentials the author proves upper bounds on the number of bound states in the various angular momentum channels below a certain energy E. As by-product he derives estimates on the maximal angular momentum etc. The class of allowed potentials enclose as typical candidate potentials with infinitely many bound states below the essential spectrum, respectively potentials which go to infinity for r ..-->.. infinity as e.g. the model potentials used in quarkonium physics like V(r) = -a(1/r) + br. Generalizations to the case of N-body quantum mechanics seem to be possible. (Auth.).
In-medium bound states and pairing gap
Rubtsova, O. A.; Kukulin, V. I.; Pomerantsev, V. N.; Müther, H.
2017-09-01
The two-particle Green's function and T matrix including pphh correlations in infinite nuclear matter are evaluated by a diagonalization of the effective total Hamiltonian. This diagonalization procedure corresponds to the same eigenvalue problem as for the pphh Random Phase Approximation. The effective Hamiltonian is nonHermitian and, for specific density domains and partial waves, yields pairs of complex conjugated eigenvalues and eigenfunctions representing in-medium bound states of two nucleons. The occurrence of these complex poles of the two-particle in-medium Green's function indicates the well known pairing instability. It is shown that the corresponding bound-state wave functions contain momentum dependencies of the BCS gap function, so that the latter can be found from a single diagonalization procedure for the effective Hamiltonian matrix. The approach is illustrated by calculations for S10 and 2 3P F gap functions in neutron matter which essentially coincide with the results found by a direct solving of the BCS gap equation. However the developed approach shows a new interesting feature, i.e., the gap closure and a phase transition point at very low density in the case of coupled channels 1 3S D in symmetric nuclear matter. This finding goes beyond the conventional BCS treatment and is discussed in the context of transition from Bose-Einstein condensation of quasideuterons to the formation of BCS pairing.
Relaxation dynamics in the excited states of a ketocyanine dye ...
Indian Academy of Sciences (India)
WINTEC
Pramanik et al proposed the twisted intramolecular charge transfer (TICT) process in the S1 state, which .... trile clearly suggests that a photon of 400 nm light excites the molecule to its S2 state, the higher energy emission .... 400 nm photon as well as the dynamics of the re- laxation processes taking place in the S1 state. At.
Directory of Open Access Journals (Sweden)
Yongjun Wu
2011-01-01
Full Text Available We study the stochastic optimal bounded control for minimizing the stationary response of strongly nonlinear oscillators under combined harmonic and wide-band noise excitations. The stochastic averaging method and the dynamical programming principle are combined to obtain the fully averaged Itô stochastic differential equations which describe the original controlled strongly nonlinear system approximately. The stationary joint probability density of the amplitude and phase difference of the optimally controlled systems is obtained from solving the corresponding reduced Fokker-Planck-Kolmogorov (FPK equation. An example is given to illustrate the proposed procedure, and the theoretical results are verified by Monte Carlo simulation.
N2(+) bound quartet and sextet state potential energy curves
Partridge, H.; Bauschlicher, C. W., Jr.; Stallcop, J. R.
1985-01-01
The N2(+) potential energies have been determined from a complete active space self-consistent field calculation with active 2s and 2p electrons. A (6s 4p 3d 1f) Gaussian basis set was used together with additional higher angular momentum and diffuse functions. The calculated potential energy curves for the states 4Sigma(mu)(+), 4Pi(g), and 6Sigma(g)(+), for which there are no spectroscopic observations, are presented. The corresponding spectroscopic constants have been determined from a polynomial curve fit to the computed energies near the well minima and are shown. The 6Sigma(g)(+) state is found to be significantly bound, with a minimum at 1.72 A.
Robust zero-energy bound states in a helical lattice
Li, Pengke; Sau, Jay D.; Appelbaum, Ian
2017-09-01
Atomic-scale helices exist as motifs for several material lattices. We examine a tight-binding model for a single one-dimensional monatomic chain with a p -orbital basis coiled into a helix. A topologically nontrivial phase emerging from this model supports a chiral symmetry-protected zero-energy mode localized to a boundary, always embedded within a continuum band, regardless of termination site. We identify a topological invariant for this phase that is related to the number of zero energy end modes by means of the bulk-boundary correspondence, and give strict conditions for the existence of the bound state. An additional class of gapped edge modes in the model spectrum has practical consequences for surface states in, e.g., trigonal tellurium and selenium and other van der Waals-bonded one-dimensional semiconductors.
Nonvalence Correlation-Bound Anion States of Polycyclic Aromatic Hydrocarbons.
Voora, Vamsee K; Jordan, Kenneth D
2015-10-15
In this work, we characterize the nonvalence correlation-bound anion states of several polycyclic aromatic hydrocarbon (PAH) molecules. Unlike the analogous image potential states of graphene that localize the charge density of the excess electron above and below the plane of the sheet, we find that for PAHs, much of the charge distribution of the excess electron is localized around the periphery of the molecule. This is a consequence of the electrostatic interaction of the electron with the polar CH groups. By replacing the H atoms by F atoms or the CH groups by N atoms, the charge density of the excess electron shifts from the periphery to above and below the plane of the ring systems.
Metastable states of highly excited heavy ions
Pegg, D. J.; Griffin, P. M.; Sellin, I. A.; Smith, W. W.; Donnally, B.
1973-01-01
Description of the method used and results obtained in an experimental study of the metastable states of highly stripped heavy ions, aimed at determining the lifetimes of such states by the rates of autoionization and radiation. The significance and limitations of the results presented are discussed.
The excited state antiaromatic benzene ring: a molecular Mr Hyde?
Papadakis, Raffaello; Ottosson, Henrik
2015-09-21
The antiaromatic character of benzene in its first ππ* excited triplet state (T1) was deduced more than four decades ago by Baird using perturbation molecular orbital (PMO) theory [J. Am. Chem. Soc. 1972, 94, 4941], and since then it has been confirmed through a range of high-level quantum chemical calculations. With focus on benzene we now first review theoretical and computational studies that examine and confirm Baird's rule on reversal in the electron count for aromaticity and antiaromaticity of annulenes in their lowest triplet states as compared to Hückel's rule for the ground state (S0). We also note that the rule according to quantum chemical calculations can be extended to the lowest singlet excited state (S1) of benzene. Importantly, Baird, as well as Aihara [Bull. Chem. Soc. Jpn. 1978, 51, 1788], early put forth that the destabilization and excited state antiaromaticity of the benzene ring should be reflected in its photochemical reactivity, yet, today these conclusions are often overlooked. Thus, in the second part of the article we review photochemical reactions of a series of benzene derivatives that to various extents should stem from the excited state antiaromatic character of the benzene ring. We argue that benzene can be viewed as a molecular "Dr Jekyll and Mr Hyde" with its largely unknown excited state antiaromaticity representing its "Mr Hyde" character. The recognition of the "Jekyll and Hyde" split personality feature of the benzene ring can likely be useful in a range of different areas.
Direct observation of photoinduced bent nitrosyl excited-state complexes
Energy Technology Data Exchange (ETDEWEB)
Sawyer, Karma R.; Steele, Ryan P.; Glascoe, Elizabeth A.; Cahoon, James F.; Schlegel, Jacob P.; Head-Gordon, Martin; Harris, Charles B.
2008-06-28
Ground state structures with side-on nitrosyl ({eta}{sup 2}-NO) and isonitrosyl (ON) ligands have been observed in a variety of transition-metal complexes. In contrast, excited state structures with bent-NO ligands have been proposed for years but never directly observed. Here we use picosecond time-resolved infrared spectroscopy and density functional theory (DFT) modeling to study the photochemistry of Co(CO){sub 3}(NO), a model transition-metal-NO compound. Surprisingly, we have observed no evidence for ON and {eta}{sup 2}-NO structural isomers, but have observed two bent-NO complexes. DFT modeling of the ground and excited state potentials indicates that the bent-NO complexes correspond to triplet excited states. Photolysis of Co(CO){sub 3}(NO) with a 400-nm pump pulse leads to population of a manifold of excited states which decay to form an excited state triplet bent-NO complex within 1 ps. This structure relaxes to the ground triplet state in ca. 350 ps to form a second bent-NO structure.
Bethe–Salpeter bound-state structure in Minkowski space
Energy Technology Data Exchange (ETDEWEB)
Gutierrez, C. [Instituto de Física Teórica, Universidade Estadual Paulista, 01156-970 São Paulo, SP (Brazil); Gigante, V.; Frederico, T. [Instituto Tecnológico de Aeronáutica, DCTA, 12.228-900 São José dos Campos, SP (Brazil); Salmè, G. [Istituto Nazionale di Fisica Nucleare, Sezione di Roma, P.le A. Moro 2, 00185 Roma (Italy); Viviani, M. [Istituto Nazionale di Fisica Nucleare, Sezione di Pisa, Largo Pontecorvo 3, 56100 Pisa (Italy); Tomio, Lauro, E-mail: tomio@ift.unesp.br [Instituto de Física Teórica, Universidade Estadual Paulista, 01156-970 São Paulo, SP (Brazil); Instituto Tecnológico de Aeronáutica, DCTA, 12.228-900 São José dos Campos, SP (Brazil)
2016-08-10
The quantitative investigation of the scalar Bethe–Salpeter equation in Minkowski space, within the ladder-approximation framework, is extended to include the excited states. This study has been carried out for an interacting system composed by two massive bosons exchanging a massive scalar, by adopting (i) the Nakanishi integral representation of the Bethe–Salpeter amplitude, and (ii) the formally exact projection onto the null plane. Our analysis, on one hand, confirms the reliability of the method already applied to the ground state and, on the other one, extends the investigation from the valence distribution in momentum space to the corresponding quantity in the impact-parameter space, pointing out some relevant features, like (i) the equivalence between Minkowski and Euclidean transverse-momentum amplitudes, and (ii) the leading exponential fall-off of the valence wave function in the impact-parameter space.
Lasing action from photonic bound states in continuum
Kodigala, Ashok; Lepetit, Thomas; Gu, Qing; Bahari, Babak; Fainman, Yeshaiahu; Kanté, Boubacar
2017-01-01
In 1929, only three years after the advent of quantum mechanics, von Neumann and Wigner showed that Schrödinger’s equation can have bound states above the continuum threshold. These peculiar states, called bound states in the continuum (BICs), manifest themselves as resonances that do not decay. For several decades afterwards the idea lay dormant, regarded primarily as a mathematical curiosity. In 1977, Herrick and Stillinger revived interest in BICs when they suggested that BICs could be observed in semiconductor superlattices. BICs arise naturally from Feshbach’s quantum mechanical theory of resonances, as explained by Friedrich and Wintgen, and are thus more physical than initially realized. Recently, it was realized that BICs are intrinsically a wave phenomenon and are thus not restricted to the realm of quantum mechanics. They have since been shown to occur in many different fields of wave physics including acoustics, microwaves and nanophotonics. However, experimental observations of BICs have been limited to passive systems and the realization of BIC lasers has remained elusive. Here we report, at room temperature, lasing action from an optically pumped BIC cavity. Our results show that the lasing wavelength of the fabricated BIC cavities, each made of an array of cylindrical nanoresonators suspended in air, scales with the radii of the nanoresonators according to the theoretical prediction for the BIC mode. Moreover, lasing action from the designed BIC cavity persists even after scaling down the array to as few as 8-by-8 nanoresonators. BIC lasers open up new avenues in the study of light-matter interaction because they are intrinsically connected to topological charges and represent natural vector beam sources (that is, there are several possible beam shapes), which are highly sought after in the fields of optical trapping, biological sensing and quantum information.
Effect of substrate on optical bound states in the continuum in 1D photonic structures
DEFF Research Database (Denmark)
Sadrieva, Z. F.; Sinev, I. S.; Samusev, A. K.
2017-01-01
Optical bound states in the continuum (BIC) are localized states with energy lying above the light line and having infinite lifetime. Any losses taking place in real systems result in transformation of the bound states into resonant states with finite lifetime. In this work, we analyze properties...... into resonant states due to leakage into the diffraction channels opening in the substrate.......Optical bound states in the continuum (BIC) are localized states with energy lying above the light line and having infinite lifetime. Any losses taking place in real systems result in transformation of the bound states into resonant states with finite lifetime. In this work, we analyze properties...
Setiawan, D.; Sethio, D.; Martoprawiro, M.A.; Filatov, M.; Gaol, FL; Nguyen, QV
2012-01-01
Strong quenching of fluorescence was recently observed in pyridine solutions of 9,10-dicyanoanthracene chromophore. It was hypothesized that quenching may be attributed to the formation of bound charge transfer complexes in the excited states of the molecules. In this work, using time-dependent
Universal bounds on charged states in 2d CFT and 3d gravity
Energy Technology Data Exchange (ETDEWEB)
Benjamin, Nathan; Dyer, Ethan [Stanford Institute for Theoretical Physics, Via Pueblo, Stanford, CA, 94305 (United States); Fitzpatrick, A. Liam [Boston University Physics Department, Commonwealth Avenue, Boston, MA, 02215 (United States); Kachru, Shamit [Stanford Institute for Theoretical Physics, Via Pueblo, Stanford, CA, 94305 (United States)
2016-08-04
We derive an explicit bound on the dimension of the lightest charged state in two dimensional conformal field theories with a global abelian symmetry. We find that the bound scales with c and provide examples that parametrically saturate this bound. We also prove that any such theory must contain a state with charge-to-mass ratio above a minimal lower bound. We comment on the implications for charged states in three dimensional theories of gravity.
Acute excited states and sudden death
National Research Council Canada - National Science Library
Farnham, Frank R; Kennedy, Henry G
1997-01-01
... mortality. 2 Such deaths, often in police custody or other highly charged situations, commonly give rise to high profile coroner's hearings and inquiries. 3 In the era before neuroleptics death in such agitated states was attributed to exhaustion, though neuroleptic malignant syndrome and the cardiac effects of neuroleptics now often enter into considerat...
Excited states of muonium in atomic hydrogen
Indian Academy of Sciences (India)
Differential cross-section results are found to resemble positronium formation cross-section results of positron–hydrogen charge-exchange problem. Forward ... using velocity scaling are compared with the results of the present calculation. .... to carry out calculations for e− capture by muon into n = 2 and n = 3 states.
Entanglement entropy in excited states of the quantum Lifshitz model
Parker, Daniel E.; Vasseur, Romain; Moore, Joel E.
2017-06-01
We investigate the entanglement properties of an infinite class of excited states in the quantum Lifshitz model (QLM). The presence of a conformal quantum critical point in the QLM makes it unusually tractable for a model above one spatial dimension, enabling the ground state entanglement entropy for an arbitrary domain to be expressed in terms of geometrical and topological quantities. Here we extend this result to excited states and find that the entanglement can be naturally written in terms of quantities which we dub ‘entanglement propagator amplitudes’ (EPAs). EPAs are geometrical probabilities that we explicitly calculate and interpret. A comparison of lattice and continuum results demonstrates that EPAs are universal. This work shows that the QLM is an example of a 2 + 1d field theory where the universal behavior of excited-state entanglement may be computed analytically.
Two-neutron decay of excited states of 11Li
Smith, Jenna; MoNA Collaboration
2013-10-01
One prominent example of a Borromean nucleus is the two-neutron halo nucleus, 11Li. All excited states of this nucleus are unbound to two-neutron decay. Many theories propose that the two valence neutrons exhibit dineutron behavior in the ground state, but it is unclear what effect such a structure would have on the decay of the excited states. We have recently completed an experiment designed to study the decay of one of these excited states. Unbound 11Li was populated via a two-proton knockout from 13B. The two emitted neutrons were detected with the Modular Neutron Array (MoNA) and the Large-area multi-Institutional Scintillator Array (LISA) in coincidence with the daughter fragment, 9Li. Preliminary results will be discussed.
Quarkonium as a relativistic bound state on the light front
Li, Yang; Maris, Pieter; Vary, James P.
2017-07-01
We study charmonium and bottomonium as relativistic bound states in a light-front quantized Hamiltonian formalism. The effective Hamiltonian is based on light-front holography. We use a recently proposed longitudinal confinement to complete the soft-wall holographic potential for the heavy flavors. The spin structure is generated from the one-gluon exchange interaction with a running coupling. The adoption of asymptotic freedom improves the spectroscopy compared with previous light-front results. Within this model, we compute the mass spectroscopy, decay constants and the r.m.s. radii. We also present a detailed study of the obtained light-front wave functions and use the wave functions to compute the light-cone distributions, specifically the distribution amplitudes and parton distribution functions. Overall, our model provides a reasonable description of the heavy quarkonia.
Extended Eckart Theorem and New Variation Method for Excited States of Atoms
Xiong, Zhuang; Bacalis, N C; Zhou, Qin
2016-01-01
We extend the Eckart theorem, from the ground state to excited statew, which introduces an energy augmentation to the variation criterion for excited states. It is shown that the energy of a very good excited state trial function can be slightly lower than the exact eigenvalue. Further, the energy calculated by the trial excited state wave function, which is the closest to the exact eigenstate through Gram-Schmidt orthonormalization to a ground state approximant, is lower than the exact eigenvalue as well. In order to avoid the variation restrictions inherent in the upper bound variation theory based on Hylleraas, Undheim, and McDonald [HUM] and Eckart Theorem, we have proposed a new variation functional Omega-n and proved that it has a local minimum at the eigenstates, which allows approaching the eigenstate unlimitedly by variation of the trial wave function. As an example, we calculated the energy and the radial expectation values of Triplet-S(even) Helium atom by the new variation functional, and by HUM a...
Photoionization of excited states of neon-like Mg III
Indian Academy of Sciences (India)
The close coupling -matrix method is used to calculate cross-sections for photoionization of Mg III from its ﬁrst three excited states. Conﬁguration interaction wave functions are used to represent two target states of Mg III retained in the -matrix expansion. The positions and effective quantum numbers for the Rydberg ...
Beck, Warren F; Bishop, Michael M; Roscioli, Jerome D; Ghosh, Soumen; Frank, Harry A
2015-04-15
A consideration of the excited state potential energy surfaces of carotenoids develops a new hypothesis for the nature of the conformational motions that follow optical preparation of the S2 (1(1)Bu(+)) state. After an initial displacement from the Franck-Condon geometry along bond length alternation coordinates, it is suggested that carotenoids pass over a transition-state barrier leading to twisted conformations. This hypothesis leads to assignments for several dark intermediate states encountered in femtosecond spectroscopic studies. The Sx state is assigned to the structure reached upon the onset of torsional motions near the transition state barrier that divides planar and twisted structures on the S2 state potential energy surface. The X state, detected recently in two-dimensional electronic spectra, corresponds to a twisted structure well past the barrier and approaching the S2 state torsional minimum. Lastly, the S(∗) state is assigned to a low lying S1 state structure with intramolecular charge transfer character (ICT) and a pyramidal conformation. It follows that the bent and twisted structures of carotenoids that are found in photosynthetic light-harvesting proteins yield excited-state structures that favor the development of an ICT character and optimized energy transfer yields to (bacterio)chlorophyll acceptors. Copyright © 2015 Elsevier Inc. All rights reserved.
Johansen, J G; Borge, M J G; Cubero, M; Diriken, J; Elsevier, J; Fraile, L M; Fynbo, H O U; Gaffney, L P; Gernhäuser, R; Jonson, B; Koldste, G T; Konki, J; Kröll, T; Krücken, R; Mücher, D; Nilsson, T; Nowak, K; Pakarinen, J; Pesudo, V; Raabe, R; Riisager, K; Seidlitz, M; Tengblad, O; Törnqvist, H; Voulot, D; Warr, N; Wenander, F; Wimmer, K; De Witte, H
2013-01-01
The bound states of $^{12}$Be have been studied through a $^{11}$Be$(d,p)^{12}$Be transfer reaction experiment in inverse kinematics. A 2.8 MeV/u beam of $^{11}$Be was produced using the REX-ISOLDE facility at CERN. The outgoing protons were detected with the T-REX silicon detector array. The MINIBALL germanium array was used to detect $\\gamma$-rays from the excited states in $^{12}$Be. The $\\gamma$-ray detection enabled a clear identification of the four known bound states in $^{12}$Be, and each of the states has been studied individually. Differential cross sections over a large angular range have been extracted. Spectroscopic factors for each of the states have been determined from DWBA calculations and have been compared to previous experimental and theoretical results.
Probing the Dark Sector with Dark Matter Bound States.
An, Haipeng; Echenard, Bertrand; Pospelov, Maxim; Zhang, Yue
2016-04-15
A model of the dark sector where O(few GeV) mass dark matter particles χ couple to a lighter dark force mediator V, m_{V}≪m_{χ}, is motivated by the recently discovered mismatch between simulated and observed shapes of galactic halos. Such models, in general, provide a challenge for direct detection efforts and collider searches. We show that for a large range of coupling constants and masses, the production and decay of the bound states of χ, such as 0^{-+} and 1^{--} states, η_{D} and ϒ_{D}, is an important search channel. We show that e^{+}e^{-}→η_{D}+V or ϒ_{D}+γ production at B factories for α_{D}>0.1 is sufficiently strong to result in multiple pairs of charged leptons and pions via η_{D}→2V→2(l^{+}l^{-}) and ϒ_{D}→3V→3(l^{+}l^{-}) (l=e,μ,π). The absence of such final states in the existing searches performed at BABAR and Belle sets new constraints on the parameter space of the model. We also show that a search for multiple bremsstrahlung of dark force mediators, e^{+}e^{-}→χχ[over ¯]+nV, resulting in missing energy and multiple leptons, will further improve the sensitivity to self-interacting dark matter.
Bounds for entanglement of formation of two mode squeezed thermal states
Energy Technology Data Exchange (ETDEWEB)
Chen, Xiao-Yu; Qiu, Pei-Liang
2003-07-28
The upper and lower bounds of entanglement of formation are given for two mode squeezed thermal state. The bounds are compared with other entanglement measure or bounds. The entanglement distillation and the relative entropy of entanglement of infinitive squeezed state are obtained at the postulation of hashing inequality.
van Woerkom, David J.; Proutski, Alex; van Heck, Bernard; Bouman, Daniël; Väyrynen, Jukka I.; Glazman, Leonid I.; Krogstrup, Peter; Nygård, Jesper; Kouwenhoven, Leo P.; Geresdi, Attila
2017-09-01
The superconducting proximity effect in semiconductor nanowires has recently enabled the study of new superconducting architectures, such as gate-tunable superconducting qubits and multiterminal Josephson junctions. As opposed to their metallic counterparts, the electron density in semiconductor nanosystems is tunable by external electrostatic gates, providing a highly scalable and in situ variation of the device properties. In addition, semiconductors with large g-factor and spin-orbit coupling have been shown to give rise to exotic phenomena in superconductivity, such as φ0 Josephson junctions and the emergence of Majorana bound states. Here, we report microwave spectroscopy measurements that directly reveal the presence of Andreev bound states (ABS) in ballistic semiconductor channels. We show that the measured ABS spectra are the result of transport channels with gate-tunable, high transmission probabilities up to 0.9, which is required for gate-tunable Andreev qubits and beneficial for braiding schemes of Majorana states. For the first time, we detect excitations of a spin-split pair of ABS and observe symmetry-broken ABS, a direct consequence of the spin-orbit coupling in the semiconductor.
Thermally excited multiplet states in macerals separated from bituminous coal
Wieckowski; Pilawa; Swiatkowska; Wojtowicz; Slowik; Lewandowski
2000-07-01
Electron paramagnetic resonance searches of thermally excited multiplet states in macerals, exinite, vitrinite, and inertinite of Polish medium-rank coal (85.6 wt% C), were performed. Numerical analysis of lineshape indicates a multicomponent structure of the EPR spectra of macerals heated at 300 degrees and 650 degrees C. EPR spectra of exinite and vitrinite are a superposition of broad Gauss, broad Lorentz (Lorentz 1), and narrow Lorentz (Lorentz 3) lines. Two narrow Lorentz (Lorentz 2 and Lorentz 3) lines were observed in the resonance absorption curves of inertinite. The influence of the measuring temperature (100-300 K) on the EPR lines of the macerals was also studied. The experimentally obtained temperature dependence of the EPR line intensities were fitted by the theoretical functions characteristic for paramagnetic centers with ground doublet state (S = 12) and paramagnetic centers with thermally excited triplet (S = 1) and quadruplet (S = 32) states. Thermally excited multiplet states were found in exinite and vitrinite. Both paramagnetic centers with doublet ground state (S = 12) and paramagnetic centers with thermally excited states, probably quadruplet states (S = 32), exist in the group of paramagnetic centers of exinite and vitrinite with the broad Lorentz 1 lines. Intensities (I) of the broad Gauss and the narrow Lorentz 3 lines of exinite and vitrinite changes with temperature according to the Curie law (I = C/T). The existence of thermally excited multiplet states was not stated for inertinite. The two groups of paramagnetic centers of inertinite with Lorentz 2 and Lorentz 3 lines obey the Curie law. Copyright 2000 Academic Press.
Accurate Excited State Geometries within Reduced Subspace TDDFT/TDA.
Robinson, David
2014-12-09
A method for the calculation of TDDFT/TDA excited state geometries within a reduced subspace of Kohn-Sham orbitals has been implemented and tested. Accurate geometries are found for all of the fluorophore-like molecules tested, with at most all valence occupied orbitals and half of the virtual orbitals included but for some molecules even fewer orbitals. Efficiency gains of between 15 and 30% are found for essentially the same level of accuracy as a standard TDDFT/TDA excited state geometry optimization calculation.
Energy Technology Data Exchange (ETDEWEB)
Brune, D.C.; King, G.H.; Infosino, A.; Steiner, T.; Thewalt, M.L.W.; Blankenship, R.E.
1987-12-29
The photosynthetic antenna of Chloroflexus aurantiacus includes bacteriochlorophyll (BChl) c/sub 740/ and BChl a/sub 292/, both of which occur in chlorosomes, and B808-866 (containing BChl a/sub 808/ and BChl a/sub 866/), which is membrane-located (subscripts refer to near-infrared absorption maxima in vivo). BChl a/sub 792/ is thought to mediate excitation transfer from BChl c/sub 740/ to BChl a/sub 808/. Lifetimes of fluorescence from BChl c/sub 792/ and BChl a/sub 792/ were measured in isolated and membrane-bound chlorosomes in order to study energy transfer from these pigments. In both preparations, the lifetime of BChl c/sub 740/ fluorescence was at or below the instrumental limit of temporal resolution (about 30-50 ps), implying extremely fast excitation transfer from this pigment. Attempts to disrupt excitation transfer from BChl c/sub 740/, either by conversion of part of this pigment to a monomeric form absorbing at 671 nm or by partial destruction of BChl a/sub 792/ by oxidation with K/sub 3/Fe(CN)/sub 6/, had no discernible effects on the lifetime of BChl c/sub 740/ fluorescence. Most of the fluorescence from BChl a/sub 792/ decayed with a lifetime of 93 +/- 21 ps in membrane-attached chlorosomes and 155 +/- 22 ps in isolated chlorosomes at room temperature. Assuming that the only difference between these preparations is the occurrence of excitation transfer from BChl a/sub 792/ to B808-866, a 41% efficiency was calculated for this process. These results imply either that BChl a/sub 792/ is not an obligatory intermediate in energy transfer from BChl c/sub 7/$/sub 0/ to B808-866 or (more probably) that chlorosome isolation introduces new processes for quenching fluorescence from BChl a/sub 792/.
Excited state carbene formation from UV irradiated diazomethane.
Lee, Hosik; Miyamoto, Yoshiyuki; Tateyama, Yoshitaka
2009-01-16
The laser flash photolysis process of diazomethane has been studied by using a real time propagation time-dependent density functional theory (RTP-TDDFT) combined with molecular dynamics. The activation energy barrier for disintegrating diazomethane into nitrogen (N(2)) and carbene (CH(2)) molecules significantly decreases in the electronic excited S(1) state compared to that in the S(0) ground state. Furthermore, the produced carbene molecule can be in the electronic excited state of (1)CH(2) ((1)B(1)) instead of the lowest state among singlet states (1)CH(2) ((1)A(1)), which is evident in the wave function characteristics of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) throughout the disintegration. This is regarded as the initial stage of the rearrangement in the excited state (RIES), the evidence of which has been given by experiments in the past decade. In the RIES mechanism scheme, we suggest that the photoreaction in the S(1) state contributes considerably to the photochemistry of carbene formation. The passing near the S(1)/S(0) conical intersection, which allows the transition to ground state diazomethane producing the lowest singlet state carbene molecule, is considered a rare event from our molecular dynamics, although this has been regarded as the dominant mechanism in previous theoretical studies.
Multiple-Pulse Operation and Bound States of Solitons in Passive Mode-Locked Fiber Lasers
Directory of Open Access Journals (Sweden)
A. Komarov
2012-01-01
Full Text Available We present results of our research on a multiple-pulse operation of passive mode-locked fiber lasers. The research has been performed on basis of numerical simulation. Multihysteresis dependence of both an intracavity energy and peak intensities of intracavity ultrashort pulses on pump power is found. It is shown that the change of a number of ultrashort pulses in a laser cavity can be realized by hard as well as soft regimes of an excitation and an annihilation of new solitons. Bound steady states of interacting solitons are studied for various mechanisms of nonlinear losses shaping ultrashort pulses. Possibility of coding of information on basis of soliton trains with various bonds between neighboring pulses is discussed. The role of dispersive wave emitted by solitons because of lumped intracavity elements in a formation of powerful soliton wings is analyzed. It is found that such powerful wings result in large bounding energies of interacting solitons in steady states. Various problems of a soliton interaction in passive mode-locked fiber lasers are discussed.
Wu, Hai-Dan; Zhou, Tao
2017-11-01
We propose theoretically an effective scheme for braiding Majorana bound states by manipulating the point potential. The vortex pinning effect is carefully elucidated. This effect can be used to control the vortices and Majorana bound states in topological superconductors. The exchange of two vortices induced by moving the potentials is simulated numerically. The zero-energy state in the vortex core is robust with respect to the strength of the potential. The Majorana bound states in a pinned vortex are identified numerically.
Photoionization of excited states of neon-like Mg III
Indian Academy of Sciences (India)
. In the present work we have used the close coupling R-matrix method [8,11] to ob- tain accurate photoionization cross-section from the first three excited 1s22s22p53s 3 1P0,. 1s22s22p53p 3Se states of Mg III, allowing for the residual ion to ...
Excited electronic state decomposition mechanisms of clusters of ...
Indian Academy of Sciences (India)
In this report, electronically non-adiabatic decomposition pathways of clusters of dimethylnitramine and aluminum (DMNA-Al and DMNA-Al2) are discussed in comparison to isolated dimethylnitramine (DMNA). Electronically excited state processes of DMNA-Al and DMNA-Al2 are explored using the complete active space ...
Size dependent deactivation of the excited state of DHICA
DEFF Research Database (Denmark)
Gauden, Magdalena; Pezzella, Alessandro; Panzella, Lucia
2008-01-01
Melanin is a natural pigment mainly responsible for the protection of skin and eyes from UV damage. 5,6- dihydroxyindole- 2 carboxylic acid (DHICA) is a key melanin building block. We have investigated the excited state dynamics of DHICA as well as its derivatives and oligomeric units using...
Excited state intramolecular charge transfer reaction in 4-(1 ...
Indian Academy of Sciences (India)
Administrator
Abstract. Excited state intramolecular charge transfer reaction of 4-(1-azetidinyl) benzonitrile (P4C) in deuterated and normal methanol, ethanol and acetonitrile has been studied in order to investigate the solvent isotope effects on reaction rates and yields. These quantities (reaction rates and yields) along with several.
Excited state intramolecular charge transfer reaction in 4-(1 ...
Indian Academy of Sciences (India)
Excited state intramolecular charge transfer reaction of 4-(1-azetidinyl) benzonitrile (P4C) in deuterated and normal methanol, ethanol and acetonitrile has been studied in order to investigate the solvent isotope effects on reaction rates and yields. These quantities (reaction rates and yields) along with several other ...
Lattice QCD determination of patterns of excited baryon states
Basak, Subhasish; Fleming, G T; Juge, K J; Lichtl, A; Morningstar, C; Richards, D G; Sato, I; Wallace, S J
2007-01-01
Energies for excited isospin I=1/2 and I=3/2 states that include the nucleon and Delta families of baryons are computed using quenched, anisotropic lattices. Baryon interpolating field operators that are used include nonlocal operators that provide G_2 irreducible representations of the octahedral group. The decomposition of spin 5/2 or higher spin states is realized for the first time in a lattice QCD calculation. We observe patterns of degenerate energies in the irreducible representations of the octahedral group that correspond to the subduction of the continuum spin 5/2 or higher. The overall pattern of low-lying excited states corresponds well to the pattern of physical states subduced to the irreducible representations of the octahedral group.
Sub-50 fs excited state dynamics of 6-chloroguanine upon deep ultraviolet excitation.
Mondal, Sayan; Puranik, Mrinalini
2016-05-18
The photophysical properties of natural nucleobases and their respective nucleotides are ascribed to the sub-picosecond lifetime of their first singlet states in the UV-B region (260-350 nm). Electronic transitions of the ππ* type, which are stronger than those in the UV-B region, lie at the red edge of the UV-C range (100-260 nm) in all isolated nucleobases. The lowest energetic excited states in the UV-B region of nucleobases have been investigated using a plethora of experimental and theoretical methods in gas and solution phases. The sub-picosecond lifetime of these molecules is not a general attribute of all nucleobases but specific to the five primary nucleobases and a few xanthine and methylated derivatives. To determine the overall UV photostability, we aim to understand the effect of more energetic photons lying in the UV-C region on nucleobases. To determine the UV-C initiated photophysics of a nucleobase system, we chose a halogen substituted purine, 6-chloroguanine (6-ClG), that we had investigated previously using resonance Raman spectroscopy. We have performed quantitative measurements of the resonance Raman cross-section across the Bb absorption band (210-230 nm) and constructed the Raman excitation profiles. We modeled the excitation profiles using Lee and Heller's time-dependent theory of resonance Raman intensities to extract the initial excited state dynamics of 6-ClG within 30-50 fs after photoexcitation. We found that imidazole and pyrimidine rings of 6-ClG undergo expansion and contraction, respectively, following photoexcitation to the Bb state. The amount of distortions of the excited state structure from that of the ground state structure is reflected by the total internal reorganization energy that is determined at 112 cm(-1). The contribution of the inertial component of the solvent response towards the total reorganization energy was obtained at 1220 cm(-1). In addition, our simulation also yields an instantaneous response of the first
Optimized resonating valence bond state in square lattice: correlations & excitations
Directory of Open Access Journals (Sweden)
Z Nourbakhsh
2009-09-01
Full Text Available We consider RVB state as a variational estimate for the ground state of Heisenberg antiferromagnet in square lattice. We present numerical calculation of energy, spin-spin correlation function and spin excitation spectrum. We show, that the quantum flactuations reduce of magnetization respect to Neel order. Our results are in good agreement with other methods such as spin-wave calculation and series expansions.
Excited S-symmetry states of positronic lithium and beryllium.
Strasburger, Krzysztof
2016-04-14
The possibility of the existence of excited S-symmetry states of positronic lithium and beryllium, resulting from the positron attachment to high-spin P parent atomic states, is examined and confirmed with variational calculations in the basis of explicitly correlated Gaussian functions. The unexpectedly different order of the energies of the S and P states is explained by the formation of the positronium cluster structure and associated disappearance of the destabilizing centrifugal force. The annihilation properties of newly discovered states are discussed in the context of prospective experimental detection.
Majorana bound states in a coupled quantum-dot hybrid-nanowire system
DEFF Research Database (Denmark)
Deng, M. T.; Vaitiekenas, S.; Hansen, E. B.
2017-01-01
Hybrid nanowires combining semiconductor and superconductor materials appear well suited for the creation, detection, and control of Majorana bound states (MBSs). We demonstrate the emergence of MBSs from coalescing Andreev bound states (ABSs) in a hybrid InAs nanowire with epitaxial Al, using...... with the end-dot bound state, which is in agreement with a numerical model. The ABS/MBS spectra provide parameters that are useful for understanding topological superconductivity in this system....
Mashhadi, L.
2017-12-01
Optical vortices are currently one of the most intensively studied topics in light–matter interaction. In this work, a three-step axial Doppler- and recoil-free Gaussian–Gaussian-Laguerre–Gaussian (GGLG) excitation of a localized atom to the highly excited Rydberg state is presented. By assuming a large detuning for intermediate states, an effective quadrupole excitation related to the Laguerre–Gaussian (LG) excitation to the highly excited Rydberg state is obtained. This special excitation system radially confines the single highly excited Rydberg atom independently of the trapping system into a sharp potential landscape into the so-called ‘far-off-resonance optical dipole-quadrupole trap’ (FORDQT). The key parameters of the Rydberg excitation to the highly excited state, namely the effective Rabi frequency and the effective detuning including a position-dependent AC Stark shift, are calculated in terms of the basic parameters of the LG beam and of the polarization of the excitation lasers. It is shown that the obtained parameters can be tuned to have a precise excitation of a single atom to the desired Rydberg state as well. The features of transferring the optical orbital and spin angular momentum of the polarized LG beam to the atom via quadrupole Rydberg excitation offer a long-lived and controllable qudit quantum memory. In addition, in contrast to the Gaussian laser beam, the doughnut-shaped LG beam makes it possible to use a high intensity laser beam to increase the signal-to-noise ratio in quadrupole excitation with minimized perturbations coming from stray light broadening in the last Rydberg excitation process.
Super-atom molecular orbital excited states of fullerenes.
Johansson, J Olof; Bohl, Elvira; Campbell, Eleanor E B
2016-09-13
Super-atom molecular orbitals are orbitals that form diffuse hydrogenic excited electronic states of fullerenes with their electron density centred at the centre of the hollow carbon cage and a significant electron density inside the cage. This is a consequence of the high symmetry and hollow structure of the molecules and distinguishes them from typical low-lying molecular Rydberg states. This review summarizes the current experimental and theoretical studies related to these exotic excited electronic states with emphasis on femtosecond photoelectron spectroscopy experiments on gas-phase fullerenes.This article is part of the themed issue 'Fullerenes: past, present and future, celebrating the 30th anniversary of Buckminster Fullerene'. © 2016 The Author(s).
Electronic excited states at ultrathin dielectric-metal interfaces
Sementa, L.; Marini, A.; Barcaro, G.; Negreiros, F. R.; Fortunelli, A.
2013-09-01
Electronic excited states at a bcc(110) lithium surface, both bare and covered by ionic ultrathin (1-2 monolayers) LiF epitaxial films, are investigated via many-body perturbation theory calculations achieving an atomistic level of detail. The full self-consistent solution of the GW equations is used to account for correlation effects and to properly describe the screened potential in the vacuum. In addition to the correct prediction of image-potential states, we find that the mixing between resonances and image states and the charge compression due to the dielectric ultrathin overlayer give rise to excitations with a hybrid localized but low-lying character whose accurate description cannot intrinsically be achieved via simple models or low-level calculations, but which are expected to play a crucial role in determining the electronic response and transport properties of these systems.
Babaev, A.; Pivovarov, Yu. L.
2012-03-01
The presented program is designed to simulate the characteristics of resonant coherent excitation of hydrogen-like ions planar-channeled in a crystal. The program realizes the numerical algorithm to solve the Schrödinger equation for the ion-bound electron at a special resonance excitation condition. The calculated wave function of the bound electron defines probabilities for the ion to be in the either ground or first excited state, or to be ionized. Finally, in the outgoing beam the fractions of ions in the ground state, in the first excited state, and ionized by collisions with target electrons, are defined. The program code is written on C++ and is designed for multiprocessing systems (clusters). The output data are presented in the table. Program summaryProgram title: RCE_H-like_1 Catalogue identifier: AEKX_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKX_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 2813 No. of bytes in distributed program, including test data, etc.: 34 667 Distribution format: tar.gz Programming language: C++ (g++, icc compilers) Computer: Multiprocessor systems (clusters) Operating system: Any OS based on LINUX; program was tested under Novell SLES 10 Has the code been vectorized or parallelized?: Yes. Contains MPI directives RAM: C++, Intel C++ compilers Nature of problem: When relativistic hydrogen-like ion moves in the crystal in the planar channeling regime, in the ion rest frame the time-periodic electric field acts on the bound electron. If the frequency of this field matches the transition frequency between electronic energy levels, the resonant coherent excitation can take place. Therefore, ions in the different states may be observed in the outgoing beam behind the crystal. To get the probabilities for the ion to be
Controlling excited-state contamination in nucleon matrix elements
Energy Technology Data Exchange (ETDEWEB)
Yoon, Boram; Gupta, Rajan; Bhattacharya, Tanmoy; Engelhardt, Michael; Green, Jeremy; Joó, Bálint; Lin, Huey-Wen; Negele, John; Orginos, Kostas; Pochinsky, Andrew; Richards, David; Syritsyn, Sergey; Winter, Frank
2016-06-01
We present a detailed analysis of methods to reduce statistical errors and excited-state contamination in the calculation of matrix elements of quark bilinear operators in nucleon states. All the calculations were done on a 2+1 flavor ensemble with lattices of size $32^3 \\times 64$ generated using the rational hybrid Monte Carlo algorithm at $a=0.081$~fm and with $M_\\pi=312$~MeV. The statistical precision of the data is improved using the all-mode-averaging method. We compare two methods for reducing excited-state contamination: a variational analysis and a two-state fit to data at multiple values of the source-sink separation $t_{\\rm sep}$. We show that both methods can be tuned to significantly reduce excited-state contamination and discuss their relative advantages and cost-effectiveness. A detailed analysis of the size of source smearing used in the calculation of quark propagators and the range of values of $t_{\\rm sep}$ needed to demonstrate convergence of the isovector charges of the nucleon to the $t_{\\rm sep} \\to \\infty $ estimates is presented.
Bound states and perfect transmission scattering states in P T -symmetric open quantum systems
Garmon, Savannah; Gianfreda, Mariagiovanna; Hatano, Naomichi
2014-03-01
We study the point spectrum and transmission scattering spectrum in P T -symmetric open quantum systems containing balanced regions of energy amplification and attenuation, using tight-binding chains with matching sink and source sites as prototype models. For a given system geometry, we write the boundary conditions that permit scattering state and bound state solutions with wave functions that likewise satisfy P T symmetry; we further demonstrate the P T -symmetric scattering states give rise to perfect transmission through the scattering region. We also discuss bound states in continuum and other spectral effects that may be discovered in P T -symmetric open quantum systems. Finally we discuss the potential for experimental realization of our models in systems containing whispering gallery mode resonators with balanced loss and gain. S. G. acknowledges support from the Japan Society for the Promotion of Science.
Interaction of rigid C3N- with He: Potential energy surface, bound states, and rotational spectrum
Lara-Moreno, Miguel; Stoecklin, Thierry; Halvick, Philippe
2017-06-01
A two-dimensional rigid rotor model of the potential energy surface is developed for the collision of C3N- with He. Ab initio calculations are performed at the coupled cluster level with single and double excitations and using a perturbative treatment of triple excitations. An augmented correlation consistent polarized valence quadruple zeta basis set complemented with a set of mid-bond functions is chosen for these calculations. The global T-shaped minimum (De = 62.114 cm-1) is found at the intermolecular distance R = 6.42 a0. A secondary minimum (De = 41.384 cm-1) is obtained for the linear configuration C3N--He and for R = 9.83 a0. Calculations of the rovibrational bound states are carried out by using a discrete variable representation method based on Sturmian functions. The first theoretical prediction of the absorption spectra for the He-C3N- complex in the microwave region is also provided.
Equation of state and self-bound droplet in Rabi-coupled Bose mixtures.
Cappellaro, Alberto; Macrì, Tommaso; Bertacco, Giovanni F; Salasnich, Luca
2017-10-17
Laser induced transitions between internal states of atoms have been playing a fundamental role to manipulate atomic clouds for many decades. In absence of interactions each atom behaves independently and their coherent quantum dynamics is described by the Rabi model. Since the experimental observation of Bose condensation in dilute gases, static and dynamical properties of multicomponent quantum gases have been extensively investigated. Moreover, at very low temperatures quantum fluctuations crucially affect the equation of state of many-body systems. Here we study the effects of quantum fluctuations on a Rabi-coupled two-component Bose gas of interacting alkali atoms. The divergent zero-point energy of gapless and gapped elementary excitations of the uniform system is properly regularized obtaining a meaningful analytical expression for the beyond-mean-field equation of state. In the case of attractive inter-particle interaction we show that the quantum pressure arising from Gaussian fluctuations can prevent the collapse of the mixture with the creation of a self-bound droplet. We characterize the droplet phase and discover an energetic instability above a critical Rabi frequency provoking the evaporation of the droplet. Finally, we suggest an experiment to observe such quantum droplets using Rabi-coupled internal states of K 39 atoms.
Signature of nonadiabatic coupling in excited-state vibrational modes.
Soler, Miguel A; Nelson, Tammie; Roitberg, Adrian E; Tretiak, Sergei; Fernandez-Alberti, Sebastian
2014-11-13
Using analytical excited-state gradients, vibrational normal modes have been calculated at the minimum of the electronic excited-state potential energy surfaces for a set of extended conjugated molecules with different coupling between them. Molecular model systems composed of units of polyphenylene ethynylene (PPE), polyphenylenevinylene (PPV), and naphthacene/pentacene (NP) have been considered. In all cases except the NP model, the influence of the nonadiabatic coupling on the excited-state equilibrium normal modes is revealed as a unique highest frequency adiabatic vibrational mode that overlaps with the coupling vector. This feature is removed by using a locally diabatic representation in which the effect of NA interaction is removed. Comparison of the original adiabatic modes with a set of vibrational modes computed in the locally diabatic representation demonstrates that the effect of nonadiabaticity is confined to only a few modes. This suggests that the nonadiabatic character of a molecular system may be detected spectroscopically by identifying these unique state-specific high frequency vibrational modes.
On the bound state of the antiproton-deuterium-tritium ion
Frolov, Alexei M
2012-01-01
It is shown that the ground state in the Coulomb three-body $\\bar{p}dt$ ion is bound. This ion consists of the positevely charged deuterium $d$ and tritum $t$ nuclei and one negatively charged antirpoton $\\bar{p}$. The $\\bar{p}dt$ ion has only one bound $S(L = 0)-$state which is weakly-bound. The properties of this weakly-bound state are investigated with the use of the results of recent highly accurate computations. Very likely, the actual proparties of the $\\bar{p}dt$ ion will be different from the results of our predictions due to additional contributions from strong interactions between particles.
Minimal-excitation states for electron quantum optics using levitons.
Dubois, J; Jullien, T; Portier, F; Roche, P; Cavanna, A; Jin, Y; Wegscheider, W; Roulleau, P; Glattli, D C
2013-10-31
The on-demand generation of pure quantum excitations is important for the operation of quantum systems, but it is particularly difficult for a system of fermions. This is because any perturbation affects all states below the Fermi energy, resulting in a complex superposition of particle and hole excitations. However, it was predicted nearly 20 years ago that a Lorentzian time-dependent potential with quantized flux generates a minimal excitation with only one particle and no hole. Here we report that such quasiparticles (hereafter termed levitons) can be generated on demand in a conductor by applying voltage pulses to a contact. Partitioning the excitations with an electronic beam splitter generates a current noise that we use to measure their number. Minimal-excitation states are observed for Lorentzian pulses, whereas for other pulse shapes there are significant contributions from holes. Further identification of levitons is provided in the energy domain with shot-noise spectroscopy, and in the time domain with electronic Hong-Ou-Mandel noise correlations. The latter, obtained by colliding synchronized levitons on a beam splitter, exemplifies the potential use of levitons for quantum information: using linear electron quantum optics in ballistic conductors, it is possible to imagine flying-qubit operation in which the Fermi statistics are exploited to entangle synchronized electrons emitted by distinct sources. Compared with electron sources based on quantum dots, the generation of levitons does not require delicate nanolithography, considerably simplifying the circuitry for scalability. Levitons are not limited to carrying a single charge, and so in a broader context n-particle levitons could find application in the study of full electron counting statistics. But they can also carry a fraction of charge if they are implemented in Luttinger liquids or in fractional quantum Hall edge channels; this allows the study of Abelian and non-Abelian quasiparticles in the
Ultrafast excited state dynamics in 9,9'-bifluorenylidene.
Conyard, Jamie; Heisler, Ismael A; Browne, Wesley R; Feringa, Ben L; Amirjalayer, Saeed; Buma, Wybren Jan; Woutersen, Sander; Meech, Stephen R
2014-08-07
9,9'-Bifluorenylidene has been proposed as an alternative and flexible electron acceptor in organic photovoltaic cells. Here we characterize its excited state properties and photokinetics, combining ultrafast fluorescence and transient IR measurements with quantum chemical calculations. The fluorescence decay is ultrafast (sub-100 fs) and remarkably independent of viscosity. This suggests that large scale structure change is not the primary relaxation mode. The ultrafast decay populates a dark state characterized by distinct vibrational and electronic spectra. This state decays with a 6 ps time constant to a hot ground state that ultimately populates the initial state with a 20 ps time constant; these times are also insensitive to solvent viscosity. No metastable intermediate structures are resolved in the photocycle after population of the dark state. The implications of these results for the operation of 9,9'-bifluorenylidene as an electron acceptor and as a potential molecular switch are discussed.
Sunlight-Initiated Photochemistry: Excited Vibrational States of Atmospheric Chromophores
Veronica Vaida; Karl J. Feierabend; Nabilah Rontu; Kaito Takahashi
2008-01-01
Atmospheric chemical reactions are often initiated by ultraviolet (UV) solar radiation since absorption in that wavelength range coincides to typical chemical bond energies. In this review, we present an alternative process by which chemical reactions occur with the excitation of vibrational levels in the ground electronic state by red solar photons. We focus on the O–H vibrational manifold which can be an atmospheric chromophore for driving vibrationally mediated overtone-induced chemical re...
Probing excited electronic states and ionisation mechanisms of fullerenes
Johansson, Olof; Campbell, Eleanor E. B.
2013-01-01
Fullerenes are interesting model systems for probing the complex, fundamental electron dynamics and ionisation mechanisms of large molecules and nanoparticles. In this Tutorial Review we explain how recent experimental and theoretical advances are providing insight into the interesting phenomenon of thermal electron emission from molecular systems and the properties of hydrogenic, diffuse, excited electronic states, known as superatom molecular orbitals, which are responsible for relatively s...
Lifetimes of excited states in neutron-rich Xe isotopes
Energy Technology Data Exchange (ETDEWEB)
Ilieva, Stoyanka; Kroell, Thorsten [Institut fuer Kernphysik, TU Darmstadt (Germany); Collaboration: EXILL-FATIMA-Collaboration
2016-07-01
The EXILL and FATIMA campaign at ILL, Grenoble is the first prompt-fission γ-ray spectroscopy experiment performed with a mixed array of Ge detectors (EXILL) and fast LaBr{sub 3}(Ce) scintillators (FATIMA). The lifetimes of excited states, populated by neutron-induced fission of {sup 235}U and {sup 241}Pu targets, were directly measured. The high-resolution EXILL detector gives us the possibility to identify the nuclides of interest among the large amount of produced fission fragments. Using the generalized centroid difference method to analyse the data from FATIMA we could measure lifetimes down to ∼ 10 ps. The lifetime of an excited state is a direct measure for the strength (collectivity) of a transition. The properties of the excited states in even-even nuclei can be largely described by quadrupole and octupole degrees of freedom. This contribution will present the current status of the analysis for the neutron-rich even-even {sup 138,140,142}Xe isotopes which lie in the vicinity of the double shell closure Z=50 and N=82. Through the direct lifetime measurement we aim to study the evolution of quadrupole and octupole collectivity above {sup 132}Sn.
A study of the bound states for square potential wells with position-dependent mass
Energy Technology Data Exchange (ETDEWEB)
Ganguly, A. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, 47071 Valladolid (Spain)]. E-mail: gangulyasish@rediffmail.com; Kuru, S. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, 47071 Valladolid (Spain)]. E-mail: kuru@science.ankara.edu.tr; Negro, J. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, 47071 Valladolid (Spain)]. E-mail: jnegro@fta.uva.es; Nieto, L.M. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, 47071 Valladolid (Spain)]. E-mail: luismi@metodos.fam.cie.uva.es
2006-12-25
A potential well with position-dependent mass is studied for bound states. Applying appropriate matching conditions, a transcendental equation is derived for the energy eigenvalues. Numerical results are presented graphically and the variation of the energy of the bound states are calculated as a function of the well-width and mass.
The bound state S-matrix for AdS5×S5 superstring
Arutyunov, G.E.; de Leeuw, M.; Torrielli, A.
2009-01-01
We determine the S-matrix that describes scattering of arbitrary bound states in the light-cone string theory in AdS5×S5. The corresponding construction relies on the Yangian symmetry and the superspace formalism for the bound state representations. The basic analytic structure supporting the
Rotational Spectra in 29 Vibrationally Excited States of Interstellar Aminoacetonitrile
Energy Technology Data Exchange (ETDEWEB)
Kolesniková, L.; Alonso, E. R.; Mata, S.; Alonso, J. L. [Grupo de Espectroscopia Molecular (GEM), Edificio Quifima, Área de Química-Física, Laboratorios de Espectroscopia y Bioespectroscopia, Parque Científico UVa, Unidad Asociada CSIC, Universidad de Valladolid, E-47011 Valladolid (Spain)
2017-04-01
We report a detailed spectroscopic investigation of the interstellar aminoacetonitrile, a possible precursor molecule of glycine. Using a combination of Stark and frequency-modulation microwave and millimeter wave spectroscopies, we observed and analyzed the room-temperature rotational spectra of 29 excited states with energies up to 1000 cm{sup −1}. We also observed the {sup 13}C isotopologues in the ground vibrational state in natural abundance (1.1%). The extensive data set of more than 2000 new rotational transitions will support further identifications of aminoacetonitrile in the interstellar medium.
Modular Hamiltonian for Excited States in Conformal Field Theory.
Lashkari, Nima
2016-07-22
We present a novel replica trick that computes the relative entropy of two arbitrary states in conformal field theory. Our replica trick is based on the analytic continuation of partition functions that break the Z_{n} replica symmetry. It provides a method for computing arbitrary matrix elements of the modular Hamiltonian corresponding to excited states in terms of correlation functions. We show that the quantum Fisher information in vacuum can be expressed in terms of two-point functions on the replica geometry. We perform sample calculations in two-dimensional conformal field theories.
Meson-nucleus potentials and the search for meson-nucleus bound states
Metag, V.; Nanova, M.; Paryev, E. Ya.
2017-11-01
Recent experiments studying the meson-nucleus interaction to extract meson-nucleus potentials are reviewed. The real part of the potentials quantifies whether the interaction is attractive or repulsive while the imaginary part describes the meson absorption in nuclei. The review is focused on mesons which are sufficiently long-lived to potentially form meson-nucleus quasi-bound states. The presentation is confined to meson production off nuclei in photon-, pion-, proton-, and light-ion induced reactions and heavy-ion collisions at energies near the production threshold. Tools to extract the potential parameters are presented. In most cases, the real part of the potential is determined by comparing measured meson momentum distributions or excitation functions with collision model or transport model calculations. The imaginary part is extracted from transparency ratio measurements. Results on K+ ,K0 ,K- , η ,η‧ , ω, and ϕ mesons are presented and compared with theoretical predictions. The interaction of K+ and K0 mesons with nuclei is found to be weakly repulsive, while the K- , η ,η‧ , ω and ϕ meson-nucleus potentials are attractive, however, with widely different strengths. Because of meson absorption in the nuclear medium the imaginary parts of the meson-nucleus potentials are all negative, again with a large spread. An outlook on planned experiments in the charm sector is given. In view of the determined potential parameters, the criteria and chances for experimentally observing meson-nucleus quasi-bound states are discussed. The most promising candidates appear to be the η and η‧ mesons.
Calculations on the electronic excited states of ureas and oligoureas.
Oakley, Mark T; Guichard, Gilles; Hirst, Jonathan D
2007-03-29
We report CASPT2 calculations on the electronic excited states of several ureas. For monoureas, we find an electric dipole forbidden n --> pi* transition between 180 and 210 nm, dependent on the geometry and substituents of the urea. We find two intense pinb --> pi* transitions between 150 and 210 nm, which account for the absorptions seen in the experimental spectra. The n' --> pi* and pib --> pi* transitions are at wavelengths below 125 nm, which is below the lower limit of the experimental spectra. Parameter sets modeling the charge densities of the electronic transitions have been derived and permit calculations on larger oligoureas, using the exciton matrix method. For glycouril, a urea dimer, both the CASPT2 method and the matrix method yield similar results. Calculations of the electronic circular dichroism spectrum of an oligourea containing eight urea groups indicate that the experimental spectrum cannot be reproduced without the inclusion of electronic excitations involving the side chains. These calculations are one of the first attempts to understand the relationship between the structure and excited states of this class of macromolecule.
Chemical modulation of electronic structure at the excited state
Li, F.; Song, C.; Gu, Y. D.; Saleem, M. S.; Pan, F.
2017-12-01
Spin-polarized electronic structures are the cornerstone of spintronics, and have thus attracted a significant amount of interest; in particular, researchers are looking into how to modulate the electronic structure to enable multifunctional spintronics applications, especially in half-metallic systems. However, the control of the spin polarization has only been predicted in limited two-dimensional systems with spin-polarized Dirac structures and is difficult to achieve experimentally. Here, we report the modulation of the electronic structure in the light-induced excited state in a typical half-metal, L a1 /2S r1 /2Mn O3 -δ . According to the spin-transport measurements, there appears a light-induced increase in magnetoresistance due to the enhanced spin scattering, which is closely associated with the excited spin polarization. Strikingly, the light-induced variation can be enhanced via alcohol processing and reduced by oxygen annealing. X-ray photoelectron spectroscopy measurements show that in the chemical process, a redox reaction occurs with a change in the valence of Mn. Furthermore, first-principles calculations reveal that the change in the valence of Mn alters the electronic structure and consequently modulates the spin polarization in the excited state. Our findings thus report a chemically tunable electronic structure, demonstrating interesting physics and the potential for multifunctional applications and ultrafast spintronics.
Excited State Atom-Ion Charge-Exchange
Li, Ming; Makrides, Constantinos; Petrov, Alexander; Kotochigova, Svetlana
2017-04-01
We theoretically investigate the exothermic charge-exchange reaction between an excited atom and a ground-state positive ion. In particular, we focus on MOT-excited Ca*(4s4p 1P) atoms colliding with ground-state Yb+ ions, which are under active study by the experimental group of E. Hudson at UCLA. Collisions between an excited atom and an ion are guided by two major contributions to the long-range interaction potentials, the induction C4 /R4 and charge-quadrupole C3 /R3 potentials, and their coupling by the electron-exchange interaction. Our model of these forces leads to close-coupling equations for multiple reaction channels. We find several avoided crossings between the potentials that couple to the nearby asymptotic limits of Yb*+Ca+, some of which can possibly provide large charge exchange rate coefficients above 10-10 cm3 / s. We acknowledge support from the US Army Research Office, MURI Grants W911NF-14-1-0378 and the US National Science Foundation, Grant PHY-1619788.
Excited states using semistochastic heat-bath configuration interaction
Holmes, Adam A.; Umrigar, C. J.; Sharma, Sandeep
2017-10-01
We extend our recently developed heat-bath configuration interaction (HCI) algorithm, and our semistochastic algorithm for performing multireference perturbation theory, to calculate excited-state wavefunctions and energies. We employ time-reversal symmetry, which reduces the memory requirements by more than a factor of two. An extrapolation technique is introduced to reliably extrapolate HCI energies to the full CI limit. The resulting algorithm is used to compute fourteen low-lying potential energy surfaces of the carbon dimer using the cc-pV5Z basis set, with an estimated error in energy of 30-50 μHa compared to full CI. The excitation energies obtained using our algorithm have a mean absolute deviation of 0.02 eV compared to experimental values.
Stieltjes electrostatic model interpretation for bound state problems
Indian Academy of Sciences (India)
+ iQ(xk) = 0, 1 ≤ k ≤ n. (17) the solution for the differential eq. (17), for an exactly solvable potential that is for cer- tain Q(xk), are the zeros of appropriate orthogonal polynomials. The interval is fixed by the fixed poles of the potential. It is well known that the classical orthogonal poly- nomials arise as solutions to the bound ...
Niedzwiedzki, Dariusz M; Swainsbury, David J K; Martin, Elizabeth C; Hunter, C Neil; Blankenship, Robert E
2017-08-17
This spectroscopic study investigates the origin of the transient feature of the S* excited state of carotenoids bound in LH1 complexes from purple bacteria. The studies were performed on two RC-LH1 complexes from Rba. sphaeroides strains that bound carotenoids with different carbon-carbon double bond conjugation N, neurosporene (N = 9) and spirilloxanthin (N = 13). The S* transient spectral feature, originally associated with an elusive and optically silent excited state of spirilloxanthin in the LH1 complex, may be successfully explained and mimicked without involving any unknown electronic state. The spectral and temporal characteristics of the S* feature suggest that it is associated with triplet-triplet annihilation of carotenoid triplets formed after direct excitation of the molecule via a singlet fission mechanism. Depending on pigment homogeneity and carotenoid assembly in the LH1 complex, the spectro-temporal component associated with triplet-triplet annihilation may simply resolve a pure T-S spectrum of a carotenoid. In some cases (like spirilloxanthin), the T-S feature will also be accompanied by a carotenoid Stark spectrum and/or residual transient absorption of minor carotenoid species bound into LH1 antenna complex.
Electron-electron bound states in Maxwell-Chern-Simons-Proca QED sub 3
Belich, H; Ferreira, M M J; Helayel-Neto, J A
2002-01-01
We start from a parity-breaking MCS QED sub 3 model with spontaneous breaking of the gauge symmetry as a framework for evaluation of the electron-electron interaction potential and for attainment of numerical values for the e sup - e sup - - bound state. Three expressions V sub e sub f sub f subarrow down subarrow down, V sub e sub f sub f subarrow down subarrow up, V sub e sub f sub f subarrow down subarrow down) are obtained according to the polarization state of the scattered electrons. In an energy scale compatible with condensed matter electronic excitations, these potentials become degenerated. The resulting potential is implemented in the Schroedinger equation and the variational method is applied to carry out the electronic binding energy. The resulting binding energies in the scale of 10-100 meV and a correlation length in the scale of 10 - 30 Angstrom are possible indications that the MCS-QED sub 3 model adopted may be suitable to address an eventual case of e sup - e sup - pairing in the presence o...
Controlling multipolar radiation with symmetries for electromagnetic bound states in the continuum
Lepetit, Thomas; Kanté, Boubacar
2014-12-01
Interferences in open systems embedded in a continuum can lead to states that are bound within the continuum itself. An electromagnetic state that naturally decays becomes bound at a unique point in phase space. We demonstrate the striking occurrence of multiple such peculiar states in coupled deep subwavelength resonators. The bound states in the continuum originate from the control of multipolar radiation and their symmetries. The architectures investigated here, using all-dielectric resonators, constitute a flexible and readily achievable platform for applications requiring strong light-matter interaction and light localization.
Application of spectroscopy and super-resolution microscopy: Excited state
Energy Technology Data Exchange (ETDEWEB)
Bhattacharjee, Ujjal [Iowa State Univ., Ames, IA (United States)
2016-02-19
Photophysics of inorganic materials and organic molecules in complex systems have been extensively studied with absorption and emission spectroscopy.1-4 Steady-state and time-resolved fluorescence studies are commonly carried out to characterize excited-state properties of fluorophores. Although steady-state fluorescence measurements are widely used for analytical applications, time-resolved fluorescence measurements provide more detailed information about excited-state properties and the environment in the vicinity of the fluorophore. Many photophysical processes, such as photoinduced electron transfer (PET), rotational reorientation, solvent relaxation, and energy transfer, occur on a nanosecond (10^{-9} s) timescale, thus affecting the lifetime of the fluorophores. Moreover, time-resolved microscopy methods, such as lifetimeimaging, combine the benefits of the microscopic measurement and information-rich, timeresolved data. Thus, time-resolved fluorescence spectroscopy combined with microscopy can be used to quantify these processes and to obtain a deeper understanding of the chemical surroundings of the fluorophore in a small area under investigation. This thesis discusses various photophysical and super-resolution microscopic studies of organic and inorganic materials, which have been outlined below.
DEFF Research Database (Denmark)
Bohr, Henrik; Malik, F. Bary
2013-01-01
The observed multiple de-excitation pathways of photo-absorbed electronic excited state in the peridinin–chlorophyll complex, involving both energy and charge transfers among its constituents, are analyzed using the bio-Auger (B-A) theory. It is also shown that the usually used F¨orster–Dexter th...
Controlling the bound states in a quantum-dot hybrid nanowire
Ptok, Andrzej; Kobiałka, Aksel; Domański, Tadeusz
2017-11-01
Recent experiments using the quantum dot coupled to the topological superconducting nanowire [Deng et al., Science 354, 1557 (2016), 10.1126/science.aaf3961] revealed that the zero-energy bound state coalesces from the Andreev bound states. Such quasiparticle states, present in the quantum dot, can be controlled by magnetic and electrostatic means. We use a microscopic model of the quantum-dot-nanowire structure to reproduce the experimental results, applying the Bogoliubov-de Gennes technique. This is done by studying the gate voltage dependence of the various types of bound states and mutual influence between them. We show that the zero-energy bound states can emerge from the Andreev bound states in the topologically trivial phase and can be controlled using various means. In the nontrivial topological phase we show the possible resonance between these zero-energy levels with Majorana bound states. We discuss and explain this phenomenon as a result of dominant spin character of discussed bound states. Presented results can be applied in experimental studies by using the proposed nanodevice.
Versatile mode-locked fiber laser with switchable operation states of bound solitons.
Zou, Xin; Qiu, Jifang; Wang, Xiaodong; Ye, Zi; Shi, Jindan; Wu, Jian
2016-06-01
Bound states of two solitons are among the typical forms of bound states and can be observed in various operation states of mode-locked fiber lasers. We experimentally investigated bound solitons (BSs) in a passively mode-locked erbium-doped fiber laser based on a semiconductor saturable absorber mirror, whose operation states can be switched among multiple pulses, passively harmonic mode-locking, and "giant pulses" by simply adjusting the in-line polarization controller with the pump power fixed. Up to four pulses, fourth-order harmonic mode-locking (HML), and a "giant pulse" with four BSs were obtained with increasing pump power. Experimental results showed a correlative relationship among those operation states (N pulses/Nth-order HML/"giant pulses" of N bound solitons) at different pump power levels. The birefringence induced by the erbium-doped fiber inside the laser cavity played a vital role in the transitions of those operation states.
Dzyaloshinskii-Moriya interaction as an agent to free the bound entangled states
Sharma, Kapil K.; Pandey, S. N.
2016-04-01
In the present paper, we investigate the efficacy of Dzyaloshinskii-Moriya (DM) interaction to convert the bound entangled states into free entangled states. We consider the tripartite hybrid system as a pair of non interacting two qutrits initially prepared in bound entangled states and one auxiliary qubit. Here, we consider two types of bound entangled states investigated by Horodecki. The auxiliary qubit interacts with any one of the qutrit of the pair through DM interaction. We show that by tuning the probability amplitude of auxiliary qubit and DM interaction strength, one can free the bound entangled states, which can be further distilled. We use the reduction criterion to find the range of the parameters of probability amplitude of auxiliary qubit and DM interaction strength, for which the states are distillable. The realignment criterion and negativity have been used for detection and quantification of entanglement.
Laguerre polynomial excited coherent state: generation and nonclassical properties
Ye, Wei; Zhou, Weidong; Zhang, Haoliang; Liu, Cunjin; Huang, Jiehui; Hu, Liyun
2017-11-01
We propose a theoretical protocol to generate a kind of non-Gaussian state—a Laguerre polynomial excited coherent state (LPECS) by exploiting a two-mode squeezing transformation and a conditional measurement with a coherent state input. Then we investigate the nonclassical features of the LPECS according to the Glauber-Sudarshan P(α ) function, photon number distribution, Mandel’s Q parameter, second-order correlation function, and squeezing properties as well as negative Wigner distribution. Our results show that the generated output state presents obvious nonclassical properties which can be modulated by a coherent amplitude, a squeezing parameter and a conditional measurement. In particular, the squeezing and negative Wigner function are clear.
Excited state mass spectra of doubly heavy Ξ baryons
Energy Technology Data Exchange (ETDEWEB)
Shah, Zalak; Rai, Ajay Kumar [Sardar Vallabhbhai National Institute of Technology, Department of Applied Physics, Surat, Gujarat (India)
2017-02-15
In this paper, the mass spectra are obtained for doubly heavy Ξ baryons, namely, Ξ{sub cc}{sup +}, Ξ{sub cc}{sup ++}, Ξ{sub bb}{sup -}, Ξ{sub bb}{sup 0}, Ξ{sub bc}{sup 0} and Ξ{sub bc}{sup +}. These baryons consist of two heavy quarks (cc, bb, and bc) with a light (d or u) quark. The ground, radial, and orbital states are calculated in the framework of the hypercentral constituent quark model with Coulomb plus linear potential. Our results are also compared with other predictions, thus, the average possible range of excited states masses of these Ξ baryons can be determined. The study of the Regge trajectories is performed in (n, M{sup 2}) and (J, M{sup 2}) planes and their slopes and intercepts are also determined. Lastly, the ground state magnetic moments of these doubly heavy baryons are also calculated. (orig.)
Excited-State Dynamics of Oxyluciferin in Firefly Luciferase.
Snellenburg, Joris J; Laptenok, Sergey P; DeSa, Richard J; Naumov, Panče; Solntsev, Kyril M
2016-12-21
The color variations of light emitted by some natural and mutant luciferases are normally attributed to collective factors referred to as microenvironment effects; however, the exact nature of these interactions between the emitting molecule (oxyluciferin) and the active site remains elusive. Although model studies of noncomplexed oxyluciferin and its variants have greatly advanced the understanding of its photochemistry, extrapolation of the conclusions to the real system requires assumptions about the polarity and proticity of the active site. To decipher the intricate excited-state dynamics, global and target analysis is performed here for the first time on the steady-state and time-resolved spectra of firefly oxyluciferin complexed with luciferase from the Japanese firefly (Luciola cruciata). The experimental steady-state and time-resolved luminescence spectra of the oxyluciferin/luciferase complex in solution are compared with the broadband time-resolved firefly bioluminescence recorded in vivo. The results demonstrate that de-excitation of the luminophore results in a complex cascade of photoinduced proton transfer processes and can be interpreted by the pH dependence of the emitted light. It is confirmed that proton transfer is the central event in the spectrochemistry of this system for which any assignment of the pH-dependent emission to a single chemical species would be an oversimplification.
Excited-State Dynamics of Oxyluciferin in Firefly Luciferase
Snellenburg, Joris J.
2016-11-23
The color variations of light emitted by some natural and mutant luciferases are normally attributed to collective factors referred to as microenvironment effects; however, the exact nature of these interactions between the emitting molecule (oxyluciferin) and the active site remains elusive. Although model studies of noncomplexed oxyluciferin and its variants have greatly advanced the understanding of its photochemistry, extrapolation of the conclusions to the real system requires assumptions about the polarity and proticity of the active site. To decipher the intricate excited-state dynamics, global and target analysis is performed here for the first time on the steady-state and time-resolved spectra of firefly oxyluciferin complexed with luciferase from the Japanese firefly (Luciola cruciata). The experimental steady-state and time resolved luminescence spectra of the oxyluciferin/luciferase complex in solution are compared with the broadband time-resolved firefly bioluminescence recorded in vivo. The results demonstrate that de-excitation of the luminophore results in a complex cascade of photoinduced proton transfer processes and can be interpreted by the pH dependence of the emitted light. It is confirmed that proton transfer is the central event in the spectrochemistry of this system for which any assignment of the pH dependent emission to a single chemical species would be an oversimplification.
Probing excited electronic states and ionisation mechanisms of fullerenes.
Johansson, J Olof; Campbell, Eleanor E B
2013-07-07
Fullerenes are interesting model systems for probing the complex, fundamental electron dynamics and ionisation mechanisms of large molecules and nanoparticles. In this Tutorial Review we explain how recent experimental and theoretical advances are providing insight into the interesting phenomenon of thermal electron emission from molecular systems and the properties of hydrogenic, diffuse, excited electronic states, known as superatom molecular orbitals, which are responsible for relatively simple, well-resolved structure in fs laser photoelectron spectra of fullerenes. We focus on the application of velocity map imaging combined with fs laser photoionisation to study angular-resolved photoelectron emission.
Triaxiality near the 110Ru ground state from Coulomb excitation
Directory of Open Access Journals (Sweden)
D.T. Doherty
2017-03-01
Full Text Available A multi-step Coulomb excitation measurement with the GRETINA and CHICO2 detector arrays was carried out with a 430-MeV beam of the neutron-rich 110Ru (t1/2=12 s isotope produced at the CARIBU facility. This represents the first successful measurement following the post-acceleration of an unstable isotope of a refractory element. The reduced transition probabilities obtained for levels near the ground state provide strong evidence for a triaxial shape; a conclusion confirmed by comparisons with the results of beyond-mean-field and triaxial rotor model calculations.
Accidental bound states in the continuum in an open Sinai billiard
Energy Technology Data Exchange (ETDEWEB)
Pilipchuk, A.S. [Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk (Russian Federation); Siberian Federal University, 660080 Krasnoyarsk (Russian Federation); Sadreev, A.F., E-mail: almas@tnp.krasn.ru [Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk (Russian Federation)
2017-02-19
The fundamental mechanism of the bound states in the continuum is the full destructive interference of two resonances when two eigenlevels of the closed system are crossing. There is, however, a wide class of quantum chaotic systems which display only avoided crossings of eigenlevels. As an example of such a system we consider the Sinai billiard coupled with two semi-infinite waveguides. We show that notwithstanding the absence of degeneracy bound states in the continuum occur due to accidental decoupling of the eigenstates of the billiard from the waveguides. - Highlights: • Bound states in the continuum in open chaotic billiards occur to accidental vanishing of coupling of eigenstate of billiard with waveguides.
Transport signatures of top-gate bound states with strong Rashba-Zeeman effect
Tang, Chi-Shung; Yu, Yun-Hsuan; Abdullah, Nzar Rauf; Gudmundsson, Vidar
2017-12-01
We suggest a single-mode spin injection scheme in non-ferromagnetic quantum channels utilizing perpendicular strong Rashba spin-orbit and Zeeman fields. By applying a positive top-gate potential in order to inject electrons from the spin-orbit gap to the low-energy regime, we observe coherent destruction of transport signatures of a hole-like quasi-bound state, an electron-like quasi-bound state, or a hole-like bound state features that are sensitive to the selection of the top-gate length along the transport direction.
Kondo, Jorge M; Guttridge, Alex; Wade, Christopher G; De Melo, Natalia R; Adams, Charles S; Weatherill, Kevin J
2015-01-01
We report on the observation of Electromagnetically Induced Transparency (EIT) and Absorption (EIA) of highly-excited Rydberg states in thermal Cs vapor using a 4-step excitation scheme. The advantage of this 4-step scheme is that the final transition to the Rydberg state has a large dipole moment and one can achieve similar Rabi frequencies to 2 or 3 step excitation schemes using two orders of magnitude less laser power. Consequently each step is driven by a relatively low power infra-red diode laser opening up the prospect for new applications. The observed lineshapes are in good agreement with simulations based on multilevel optical Bloch equations.
Energy Technology Data Exchange (ETDEWEB)
Egidi, Franco, E-mail: franco.egidi@sns.it; Segado, Mireia; Barone, Vincenzo, E-mail: vincenzo.barone@sns.it [Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa (Italy); Koch, Henrik [Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim (Norway); Cappelli, Chiara [Dipartimento di Chimica e Chimica Industriale, Università di Pisa, via G. Moruzzi, 3 I-56124 Pisa (Italy)
2014-12-14
In this work, we report a comparative study of computed excitation energies, oscillator strengths, and excited-state energy gradients of (S)-nicotine, chosen as a test case, using multireference methods, coupled cluster singles and doubles, and methods based on time-dependent density functional theory. This system was chosen because its apparent simplicity hides a complex electronic structure, as several different types of valence excitations are possible, including n-π{sup *}, π-π{sup *}, and charge-transfer states, and in order to simulate its spectrum it is necessary to describe all of them consistently well by the chosen method.
Lee, Timothy J.; Dateo, Christopher E.
2001-01-01
Vertical electronic excitation energies for single states have been computed for the high energy density material (HEDM) Td N4 in order to assess possible synthetic routes that originate from excited electronic states of N2 molecules. Several ab initio theoretical approaches have been used, including complete active space self-consistent field (CASSCF), state averaged CASSCF (SA-CASSCF), singles configuration interaction (CIS), CIS with second-order and third-order correlation corrections [CIS(D)) and CIS(3)], and linear response singles and doubles coupled-cluster (LRCCSD), which is the highest level of theory employed. Standard double zeta polarized (DZP) and triple zeta double polarized (TZ2P) one-particle basis sets were used. The CASSCF calculations are found to overestimate the excitation energies, while the SA-CASSCF approach rectifies this error to some extent, but not completely. The accuracy of the CIS calculations varied depending on the particular state, while the CIS(D), CIS(3), and LRCCSD results are in generally good agreement. Based on the LRCCSD calculations, the lowest six excited singlet states are 9.35(l(sup)T1), 10.01(l(sup)T2), 10.04(1(sup)A2), 10.07(1(sup)E), 10.12(2(sup)T1), and 10.42(2(sup)T2) eV above the ground state, respectively. Comparison of these excited state energies with the energies of possible excited states of N2+N2 fragments, leads us to propose that the most likely synthetic route for Td N4 involving this mechanism arises from combination of two bound quintet states of N2.
The Astrophysical Weeds: Rotational Transitions in Excited Vibrational States
Alonso, José L.; Kolesniková, Lucie; Alonso, Elena R.; Mata, Santiago
2017-06-01
The number of unidentified lines in the millimeter and submillimeter wave surveys of the interstellar medium has grown rapidly. The major contributions are due to rotational transitions in excited vibrational states of a relatively few molecules that are called the astrophysical weeds. necessary data to deal with spectral lines from astrophysical weeds species can be obtained from detailed laboratory rotational measurements in the microwave and millimeter wave region. A general procedure is being used at Valladolid combining different time and/or frequency domain spectroscopic tools of varying importance for providing the precise set of spectroscopic constants that could be used to search for this species in the ISM. This is illustrated in the present contribution through its application to several significant examples. Fortman, S. M., Medvedev, I. R., Neese, C.F., & De Lucia, F.C. 2010, ApJ,725, 1682 Rotational Spectra in 29 Vibrationally Excited States of Interstellar Aminoacetonitrile, L. Kolesniková, E. R. Alonso, S. Mata, and J. L. Alonso, The Astrophysical Journal Supplement Series 2017, (in press).
Excited state mass spectra of singly charmed baryons
Energy Technology Data Exchange (ETDEWEB)
Shah, Zalak; Kumar Rai, Ajay [Sardar Vallabhbhai National Institute of Technology, Department of Applied Physics, Surat, Gujarat (India); Thakkar, Kaushal [GIDC Degree Engineering College, Department of Applied Sciences and Humanities, Abrama (India); Vinodkumar, P.C. [Sardar Patel University, Department of Physics, V.V. Nagar (India)
2016-10-15
Mass spectra of excited states of the singly charmed baryons are calculated using the hypercentral description of the three-body system. The baryons consist of a charm quark and light quarks (u, d and s) are studied in the framework of QCD motivated constituent quark model. The form of the confinement potential is hyper-Coloumb plus power potential with potential index ν, varying from 0.5 to 2.0. The first-order correction to the confinement potential is also incorporated in this approach. The radial as well as orbital excited state masses of Σ{sub c}{sup ++}, Σ{sub c}{sup +}, Σ{sub c}{sup 0}, Ξ{sub c}{sup +}, Ξ{sub c}{sup 0}, Λ{sub c}{sup +}, Ω{sub c}{sup 0} baryons, are reported in this paper. We have incorporated spin-spin, spin-orbit and tensor interactions perturbatively in the present study. The semi-electronic decay of Ω{sub c} and Ξ{sub c} are also calculated using the spectroscopic parameters of these baryons. The computed results are compared with other theoretical predictions as well as with the available experimental observations. We also construct the Regge trajectory in (n{sub r},M{sup 2}) and (J,M{sup 2}) planes for these baryons. (orig.)
Probing the Locality of Excited States with Linear Algebra.
Etienne, Thibaud
2015-04-14
This article reports a novel theoretical approach related to the analysis of molecular excited states. The strategy introduced here involves gathering two pieces of physical information, coming from Hilbert and direct space operations, into a general, unique quantum mechanical descriptor of electronic transitions' locality. Moreover, the projection of Hilbert and direct space-derived indices in an Argand plane delivers a straightforward way to visually probe the ability of a dye to undergo a long- or short-range charge-transfer. This information can be applied, for instance, to the analysis of the electronic response of families of dyes to light absorption by unveiling the trend of a given push-pull chromophore to increase the electronic cloud polarization magnitude of its main transition with respect to the size extension of its conjugated spacer. We finally demonstrate that all the quantities reported in this article can be reliably approximated by a linear algebraic derivation, based on the contraction of detachment/attachment density matrices from canonical to atomic space. This alternative derivation has the remarkable advantage of a very low computational cost with respect to the previously used numerical integrations, making fast and accurate characterization of large molecular systems' excited states easily affordable.
Unbound excited states in $^{19}$,$^{17}$C
Satou, Y; Fukuda, N; Sugimoto, T; Kondo, Y; Matsui, N; Hashimoto, Y; Nakabayashi, T; Okumura, T; Shinohara, M; Motobayashi, T; Yanagisawa, Y; Aoi, N; Takeuchi, S; Gomi, T; Togano, Y; Kawai, S; Sakuraï, H; Ong, H J; Onishi, T K; Shimoura, S; Tamaki, M; Kobayashi, T; Otsu, H; Matsuda, Y; Endo, N; Kitayama, M; Ishihara, M
2008-01-01
The neutron-rich carbon isotopes 19,17C have been investigated via proton inelastic scattering on a liquid hydrogen target at 70 MeV/nucleon. The invariant mass method in inverse kinematics was employed to reconstruct the energy spectrum, in which fast neutrons and charged fragments were detected in coincidence using a neutron hodoscope and a dipole magnet system. A peak has been observed with an excitation energy of 1.46(10) MeV in 19C, while three peaks with energies of 2.20(3), 3.05(3), and 6.13(9) MeV have been observed in 17C. Deduced cross sections are compared with microscopic DWBA calculations based on p-sd shell model wave functions and modern nucleon-nucleus optical potentials. Jpi assignments are made for the four observed states as well as the ground states of both nuclei.
Khan, Mayukh Nilay; Teo, Jeffrey C. Y.; Hughes, Taylor L.; Vishveshwara, Smitha
2017-05-01
flip and charge conjugation are considered, they lead to Z2 n +1 parafermions in Laughlin 1 /(2 n +1 ) states. Our formalism also reproduces known results such as Majorana/parafermionic bound states at superconducting domain walls of topological/fractional Chern insulators when twist defects are constructed based on charge conjugation symmetry. Finally, we briefly describe more exotic twist liquid phases obtained by gauging the AS where the twist defects become deconfined anyonic excitations.
Disorder-induced bound states within an adatom-quantum wire system
Magnetta, Bradley; Ordonez, Gonzalo
2014-03-01
Bound states induced by disorder are theoretically observed within a quantum wire and adatom system. The quantum wire is modeled as an array of quantum wells with random energies and exhibits Anderson Localization. By varying the energy of our adatom and adjusting the tunneling strength between the adatom and the quantum wire we observe disorder-induced bound states between the the adatom and its attached point. The characteristics of these disorder-induced bound states are greatly influenced by the site of interest on the quantum wire. Utilizing random quantum wires and disordered superlattices to produce bound states may offer flexibility in fabrication as well as provide grounds for energy transmission in photovoltaics.
Ultrasensitive optical absorption in graphene based on bound states in the continuum
National Research Council Canada - National Science Library
Zhang, Mingda; Zhang, Xiangdong
2015-01-01
We have designed a sphere-graphene-slab structure so that the electromagnetic wave can be well confined in the graphene due to the formation of a bound state in a continuum (BIC) of radiation modes...
Epée Epée, M. D.; Motapon, O.; Darby-Lewis, D.; Tennyson, J.
2017-06-01
The UK molecular R-matrix codes are used to study electron collisions with the {{He}}2+ molecular ion. Full configuration interaction calculations are performed to obtain the potential energy curves of the ground X {}2{{{Σ }}}u+ and the first excited A {}2{{{Σ }}}g+ electronic states of {{He}}2+. Resonances, effective quantum numbers, and resonance widths as a function of the internuclear separation are determined for the lowest singlet {}1{{{Σ }}}g+,{}1{{{Σ }}}u+,{}1{{{\\Pi }}}g and {}1{{{\\Pi }}}u and triplet {}3{{{Σ }}}g+,{}3{{{Σ }}}u+,{}3{{{\\Pi }}}g,{}3{{{\\Pi }}}u and {}3{{{Δ }}}u states, which are relevant for the study of the reactive collision of {{He}}2+ with low-energy electrons. In addition, bound states are also calculated for each symmetry of {{He}}2 at several geometries.
An Improved Lower Bound Limit State Optimisation Algorithm
DEFF Research Database (Denmark)
Frier, Christian; Damkilde, Lars
2010-01-01
Limit State analysis has been used in manual design methods for decades e.g. the yield line theory for concrete slabs.......Limit State analysis has been used in manual design methods for decades e.g. the yield line theory for concrete slabs....
Quark-antiquark bound-state spectroscopy and QCD
Energy Technology Data Exchange (ETDEWEB)
Bloom, E.D.
1982-11-01
The discussion covers quarks as we know them, the classification of ordinary mesons in terms of constituent quarks, hidden charm states and charmed mesons, bottom quarks, positronium as a model for quarti q, quantum chromodynamics and its foundation in experiment, the charmonium model, the mass of states, fine structure and hyperfine structure, classification, widths of states, rate and multipolarity of gamma transitions, questions about bottom, leptonic widths and the determination of Q/sub b/, the mass splitting of the n/sup 3/S/sub 1/ states, the center of gravity of the masses of the n/sup 3/P; states, n/sup 3/ P; fine structure and classification, branching ratios for upsilon' ..-->.. tau chi/sub 6j/ and the tau cascade reactions, hyperfine splitting, and top. (GHT)
Spectroscopy of η′-nucleus bound states at GSI-SIS
Directory of Open Access Journals (Sweden)
Outa Haruhiko
2012-12-01
Full Text Available The η′ meson mass may be reduced due to partial restoration of chiral symmetry. If this is the case, an η′-nucleus system may form a nuclear bound state.We plan to carry out a missing-mass spectroscopy experiment with the 12C(p,d reaction at GSI-SIS. Peak structures corresponding to such a bound state may be observed even in an inclusive measurement, if the decay width is narrow enough.
Transfer Function Bounds for Partial-unit-memory Convolutional Codes Based on Reduced State Diagram
Lee, P. J.
1984-01-01
The performance of a coding system consisting of a convolutional encoder and a Viterbi decoder is analytically found by the well-known transfer function bounding technique. For the partial-unit-memory byte-oriented convolutional encoder with m sub 0 binary memory cells and (k sub 0 m sub 0) inputs, a state diagram of 2(K) (sub 0) was for the transfer function bound. A reduced state diagram of (2 (m sub 0) +1) is used for easy evaluation of transfer function bounds for partial-unit-memory codes.
Nuclear structure of bound states of asymmetric dark matter
Gresham, Moira I.; Lou, Hou Keong; Zurek, Kathryn M.
2017-11-01
Models of asymmetric dark matter (ADM) with a sufficiently attractive and long-range force give rise to stable bound objects, analogous to nuclei in the Standard Model, called nuggets. We study the properties of these nuggets and compute their profiles and binding energies. Our approach, applicable to both elementary and composite fermionic ADM, utilizes relativistic mean field theory, and allows a more systematic computation of nugget properties, over a wider range of sizes and force mediator masses, compared to previous literature. We identify three separate regimes of nugget property behavior corresponding to (1) nonrelativistic and (2) relativistic constituents in a Coulomb-like limit, and (3) saturation in an anti-Coulomb limit when the nuggets are large compared to the force range. We provide analytical descriptions for nuggets in each regime. Through numerical calculations, we are able to confirm our analytic descriptions and also obtain smooth transitions for the nugget profiles between all three regimes. We also find that over a wide range of parameter space, the binding energy in the saturation limit is an O (1 ) fraction of the constituent's mass, significantly larger than expectations in the nonrelativistic case. In a companion paper, we apply our results to the synthesis of ADM nuggets in the early Universe.
Scaling and universality in two dimensions: three-body bound states with short-ranged interactions
Energy Technology Data Exchange (ETDEWEB)
Bellotti, F F; Frederico, T [Instituto Tecnologico de Aeronautica, DCTA, 12.228-900 Sao Jose dos Campos, SP (Brazil); Yamashita, M T [Instituto de Fisica Teorica, UNESP-Univ Estadual Paulista, CP 70532-2, CEP 01156-970, Sao Paulo, SP (Brazil); Fedorov, D V; Jensen, A S; Zinner, N T, E-mail: zinner@phys.au.dk [Department of Physics and Astronomy-Aarhus University, Ny Munkegade, bygn. 1520, DK-8000 Arhus C (Denmark)
2011-10-28
The momentum space zero-range model is used to investigate universal properties of three interacting particles confined to two dimensions. The pertinent equations are first formulated for a system of two identical and one distinct particle and the two different two-body subsystems are characterized by two-body energies and masses. The three-body energy in units of one of the two-body energies is a universal function of the other two-body energy and the mass ratio. We derive convenient analytical formulae for calculations of the three-body energy as a function of these two independent parameters and exhibit the results as universal curves. In particular, we show that the three-body system can have any number of stable bound states. When the mass ratio of the distinct to identical particles is greater than 0.22, we find that at most two stable bound states exist, while for two heavy and one light mass an increasing number of bound states is possible. The specific number of stable bound states depends on the ratio of two-body bound state energies and on the mass ratio, and we map out an energy-mass phase diagram of the number of stable bound states. Realizable systems of both fermions and bosons are discussed in this framework.
Sen, Ananya; Matthews, Edward M.; Hou, Gao-Lei; Wang, Xue-Bin; Dessent, Caroline E. H.
2015-11-01
We report low-temperature photoelectron spectra of isolated gas-phase complexes of the hexachloroplatinate dianion bound to the nucleobases uracil, thymine, cytosine, and adenine. The spectra display well-resolved, distinct peaks that are consistent with complexes where the hexachloroplatinate dianion is largely intact. Adiabatic electron detachment energies for the hexachloroplatinate-nucleobase complexes are measured as 2.26-2.36 eV. The magnitudes of the repulsive Coulomb barriers (RCBs) of the complexes are all ˜1.7 eV, values that are lower than the RCB of the uncomplexed PtCl62- dianion as a result of charge solvation by the nucleobases. In addition to the resolved spectral features, broad featureless bands indicative of delayed electron detachment are observed in the 193 nm photoelectron spectra of the four clusters. The 266 nm spectra of the PtCl62- ṡ thymine and PtCl62- ṡ adenine complexes also display very prominent delayed electron emission bands. These results mirror recent results on the related Pt(CN)42- ṡ nucleobase complexes [A. Sen et al., J. Phys. Chem. B 119, 11626 (2015)]. The observation of delayed electron emission bands in the PtCl62- ṡ nucleobase spectra obtained in this work, as for the previously studied Pt(CN)42- ṡ nucleobase complexes, is attributed to one-photon excitation of nucleobase-centred excited states that can effectively couple to the electron detachment continuum, producing strong electron detachment. Moreover, the selective, strong excitation of the delayed emission bands in the 266 nm spectra is linked to fundamental differences in the individual nucleobase photophysics at this excitation energy. This strongly supports our previous suggestion that the dianion within these clusters can be viewed as a "dynamic tag" which has the propensity to emit electrons when the attached nucleobase decays over a time scale long enough to allow autodetachment.
Energy Technology Data Exchange (ETDEWEB)
Dobryakov, A. L.; Quick, M.; Ioffe, I. N.; Granovsky, A. A.; Ernsting, N. P.; Kovalenko, S. A. [Department of Chemistry, Humboldt-Universität zu Berlin, Brook-Taylor-Str. 2, D-12489 Berlin (Germany)
2014-05-14
We show that femtosecond stimulated Raman spectroscopy can record excited-state spectra in the absence of actinic excitation, if the Raman pump is in resonance with an electronic transition. The approach is illustrated by recording S{sub 1} and S{sub 0} spectra of trans-azobenzene in n-hexane. The S{sub 1} spectra were also measured conventionally, upon nπ* (S{sub 0} → S{sub 1}) actinic excitation. The results are discussed and compared to earlier reports.
DEFF Research Database (Denmark)
Sadrieva, Zarina F.; Sinev, Ivan S.; Koshelev, Kirill L.
2017-01-01
into resonant states due to leakage into the diffraction channels opening in the substrate. We show how two concurrent loss mechanisms, scattering due to surface roughness and leakage into substrate, contribute to the suppression of the resonance lifetime and specify the condition when one of the mechanisms......Optical bound states in the continuum (BIC) are localized states with energy lying above the light line and having infinite lifetime. Any losses taking place in real systems result in transformation of the bound states into resonant states with finite lifetime. In this Letter, we analyze properties...... becomes dominant. The obtained results provide useful guidelines for practical implementations of structures supporting optical bound states in the continuum....
Excited state mass spectra and Regge trajectories of bottom baryons
Thakkar, Kaushal; Shah, Zalak; Rai, Ajay Kumar; C. Vinodkumar, P.
2017-09-01
We present the mass spectra of radial and orbital excited states of singly heavy bottom baryons; Σb+, Σb-, Ξb-, Ξb0, Λb0 and Ωb-. The QCD motivated hypercentral quark model is employed for the three body description of baryons and the form of confinement potential is hyper Coulomb plus linear. The first order correction to the confinement potential is also incorporated in this work. The semi-electronic decay of Ωb and Ξb are calculated using the spectroscopic parameters of the baryons. The computed results are compared with other theoretical predictions as well as with the available experimental observations. The Regge trajectories are plotted in (n ,M2) plane.
Sunlight-Initiated Photochemistry: Excited Vibrational States of Atmospheric Chromophores
Directory of Open Access Journals (Sweden)
Veronica Vaida
2008-01-01
Full Text Available Atmospheric chemical reactions are often initiated by ultraviolet (UV solar radiation since absorption in that wavelength range coincides to typical chemical bond energies. In this review, we present an alternative process by which chemical reactions occur with the excitation of vibrational levels in the ground electronic state by red solar photons. We focus on the O–H vibrational manifold which can be an atmospheric chromophore for driving vibrationally mediated overtone-induced chemical reactions. Experimental and theoretical O–H intensities of several carboxylic acids, alcohols, and peroxides are presented. The importance of combination bands in spectra at chemically relevant energies is examined in the context of atmospheric photochemistry. Candidate systems for overtone-initiated chemistry are provided, and their lowest energy barrier for reaction and the minimum quanta of O–H stretch required for reaction are calculated. We conclude with a discussion of the major pathways available for overtone-induced reactions in the atmosphere.
Energy Technology Data Exchange (ETDEWEB)
Li, Shihong [Department of Radiology, University of California, San Diego, California 92103-8226 (United States); Department of Radiology, Hua Dong Hospital, Fudan University, Shanghai 200040 (China); Yancheng Medical College, Jiangsu (China); The First People' s Hospital of Yancheng City, Jiangsu 224005 (China); Chang, Eric Y.; Chung, Christine B. [VA San Diego Healthcare System, San Diego, California 92161 and Department of Radiology, University of California, San Diego, California 92103-8226 (United States); Bae, Won C.; Du, Jiang, E-mail: jiangdu@ucsd.edu [Department of Radiology, University of California, San Diego, California 92103-8226 (United States); Hua, Yanqing [Department of Radiology, Hua Dong Hospital, Fudan University, Shanghai 200040 (China); Zhou, Yi [The First People' s Hospital of Yancheng City, Jiangsu 224005 (China)
2014-02-15
Purpose: The purpose of this study was to investigate the effect of excitation, fat saturation, long T2 saturation, and adiabatic inversion pulses on ultrashort echo time (UTE) imaging with bicomponent analysis of bound and free water in cortical bone for potential applications in osteoporosis. Methods: Six bovine cortical bones and six human tibial midshaft samples were harvested for this study. Each bone sample was imaged with eight sequences using 2D UTE imaging at 3T with half and hard excitation pulses, without and with fat saturation, long T2 saturation, and adiabatic inversion recovery (IR) preparation pulses. Single- and bicomponent signal models were utilized to calculate the T2{sup *}s and/or relative fractions of short and long T2{sup *}s. Results: For all bone samples UTE T2{sup *} signal decay showed bicomponent behavior. A higher short T2{sup *} fraction was observed on UTE images with hard pulse excitation compared with half pulse excitation (75.6% vs 68.8% in bovine bone, 79.9% vs 73.2% in human bone). Fat saturation pulses slightly reduced the short T2{sup *} fraction relative to regular UTE sequences (5.0% and 2.0% reduction, respectively, with half and hard excitation pulses for bovine bone, 6.3% and 8.2% reduction, respectively, with half and hard excitation pulses for human bone). Long T2 saturation pulses significantly reduced the long T2{sup *} fraction relative to regular UTE sequence (18.9% and 17.2% reduction, respectively, with half and hard excitation pulses for bovine bone, 26.4% and 27.7% reduction, respectively, with half and hard excitation pulses for human bone). With IR-UTE preparation the long T2{sup *} components were significantly reduced relative to regular UTE sequence (75.3% and 66.4% reduction, respectively, with half and hard excitation pulses for bovine bone, 87.7% and 90.3% reduction, respectively, with half and hard excitation pulses for human bone). Conclusions: Bound and free water T2{sup *}s and relative fractions can
Using Diffusion Monte Carlo to Probe Rotational Excited States
Petit, Andrew S.; McCoy, Anne B.
2009-06-01
Since its inception in 1975 by Anderson, has been successfully applied to a wide range of electronic and vibrational problems. In the latter case, it has been shown to be a powerful method for studying highly fluxional systems exhibiting large amplitude vibrational motions. We report here our recent work developing a new DMC algorithm capable of treating rotational excited states. We first develop the appropriate coordinates, nodal structures, and re-crossing corrections for this problem. Then, using H_3O^+ and D_3O^+ as model systems, we show that our method can successfully describe a range of rotational states from mid0,0,0> to {1}/{√{2}} (mid10,10,0 > + mid 10,-10,0 >). In particular, we examine the combined effects of rotational and zero-point vibrational motion on the geometric structure of the molecules. Finally, we find the mid 10,0,0 > state to be somewhat problematic but show that the problem is straightforward to identify and has a well-defined solution. J. B. Anderson, J. Chem. Phys., 63, 1499 (1975). X. Huang, S. Carter, and J. Bowman, J. Chem. Phys., 118, 5431 (2003).
Energy Technology Data Exchange (ETDEWEB)
O' Carroll, Michael [Departamento de Matematica Aplicada e Estatistica, ICMC-USP, C.P. 668,13560-970 Sao Carlos, Sao Paulo (Brazil)
2012-07-15
We consider the interaction of particles in weakly correlated lattice quantum field theories. In the imaginary time functional integral formulation of these theories there is a relative coordinate lattice Schroedinger operator H which approximately describes the interaction of these particles. Scalar and vector spin, QCD and Gross-Neveu models are included in these theories. In the weakly correlated regime H=H{sub o}+W where H{sub o}=-{gamma}{Delta}{sub l}, 0 < {gamma} Much-Less-Than 1 and {Delta}{sub l} is the d-dimensional lattice Laplacian: {gamma}={beta}, the inverse temperature for spin systems and {gamma}={kappa}{sup 3} where {kappa} is the hopping parameter for QCD. W is a self-adjoint potential operator which may have non-local contributions but obeys the bound Double-Vertical-Line W(x, y) Double-Vertical-Line Less-Than-Or-Slanted-Equal-To cexp ( -a( Double-Vertical-Line x Double-Vertical-Line + Double-Vertical-Line y Double-Vertical-Line )), a large: exp-a={beta}/{beta}{sub o}{sup (1/2)}({kappa}/{kappa}{sub o}) for spin (QCD) models. H{sub o}, W, and H act in l{sub 2}(Z{sup d}), d Greater-Than-Or-Slanted-Equal-To 1. The spectrum of H below zero is known to be discrete and we obtain bounds on the number of states below zero. This number depends on the short range properties of W, i.e., the long range tail does not increase the number of states.
The relativistic bound states of a non-central potential
Indian Academy of Sciences (India)
2017-03-29
Mar 29, 2017 ... K(E + M),. ˜E0 = (1 − 2δ). (47). Obviously, we have chosen the negative solution as the appropriate solution of the quadratic equation in δ so that we can get a positive physical energy state ˜E0. We can now construct the two supersymmetric part- ner potentials as. V+(r) = W2(r)+W (r) = δ(δ − 1) r2. + 2r2+2δ+.
Enhanced negative ion formation via electron attachment to electronically-excited states
Energy Technology Data Exchange (ETDEWEB)
Pinnaduwage, L.A. [Oak Ridge National Lab., TN (United States). Health Sciences Research Div.]|[Univ. of Tennessee, Knoxville, TN (United States). Dept. of Physics
1995-12-31
Recent basic studies on electron attachment to laser-excited molecules show that electron attachment to electronically-excited states can have orders of magnitude larger cross sections compared to the respective ground electronic states. Even though systematic studies have not been conducted, there are indications that electronically-excited states may play a significant role in negative ion formation in gas discharges. The high-lying Rydberg states could be of particular significance since, (i) their production efficiencies are high, and (ii) they have comparatively long lifetimes. Such states could be populated in discharge sources via direct electron impact or via excitation transfer from metastable states of inert gases.
A search for deeply bound kaonic nuclear states
Suzuki, T.; Bhang, H.; Franklin, G.; Gomikawa, K.; Hayano, R. S.; Hayashi, T.; Ishikawa, K.; Ishimoto, S.; Itahashi, K.; Iwasaki, M.; Katayama, T.; Kondo, Y.; Matsuda, Y.; Nakamura, T.; Okada, S.; Outa, H.; Quinn, B.; Sato, M.; Shindo, M.; So, H.; Strasser, P.; Sugimoto, T.; Suzuki, K.; Suzuki, S.; Tomono, D.; Vinodkumar, A. M.; Widmann, E.; Yamazaki, T.; Yoneyama, T.
2005-05-01
We have measured proton and neutron energy spectra by means of time-of-flight (TOF) from 4He( Kstopped-,p/n) reactions (KEK PS E471 experiment). In the proton spectrum, a clear mono-energetic peak was observed under semi-inclusive condition, which was assigned to the formation of a strange tribaryon S 0(3115) with isospin T=1. The mass and width of the state were deduced to be 3117.7-2.0+3.8(syst.)±0.9(stat.) MeV/c and <21.6 MeV/c, respectively, and its main decay mode was ΣNN. In the neutron spectrum, a mono-energetic peak was found as the result of a detailed analysis, which was assigned to the formation of another kind of strange tribaryon S +(3140). The mass and width of the state were deduced to be 3140.5-0.8+3.0(syst.)±2.3(stat.) MeV/c and <21.6 MeV/c, respectively, and its main decay mode was ΣNN. The isospin of the state is assigned to be 0. The results are compared with recent theoretical calculations.
A search for deeply bound kaonic nuclear states
Energy Technology Data Exchange (ETDEWEB)
Suzuki, T. [Department of Physics, University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan)]. E-mail: takatosi@nucl.phys.s.u-tokyo.ac.jp; Bhang, H. [Department of Physics, Seoul National University, Shikkim-dong, Kwanak-gu, Seoul 151-742 (Korea, Republic of); Franklin, G. [Department of Physics, Carnegie Mellon University, Pittsburgh, PA 15213 (United States); Gomikawa, K. [Department of Physics, University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan); Hayano, R.S. [Department of Physics, University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan); Hayashi, T. [Department of Physics, Tokyo Institute of Technology, Ookayama, Meguro-ku, Tokyo 152-8551 (Japan); Ishikawa, K. [Department of Physics, Tokyo Institute of Technology, Ookayama, Meguro-ku, Tokyo 152-8551 (Japan); Ishimoto, S. [IPNS, KEK - High Energy Accelerator Research Organization, Oho, Tsukuba-shi, Ibaraki 305-0801 (Japan); Itahashi, K. [DRI, RIKEN, Wako-shi, Saitama 351-0198 (Japan); Iwasaki, M. [DRI, RIKEN, Wako-shi, Saitama 351-0198 (Japan); Department of Physics, Tokyo Institute of Technology, Ookayama, Meguro-ku, Tokyo 152-8551 (Japan); Katayama, T. [Department of Physics, Tokyo Institute of Technology, Ookayama, Meguro-ku, Tokyo 152-8551 (Japan); Kondo, Y. [Department of Physics, Tokyo Institute of Technology, Ookayama, Meguro-ku, Tokyo 152-8551 (Japan); Matsuda, Y. [DRI, RIKEN, Wako-shi, Saitama 351-0198 (Japan); Nakamura, T. [Department of Physics, Tokyo Institute of Technology, Ookayama, Meguro-ku, Tokyo 152-8551 (Japan); Okada, S. [Department of Physics, Tokyo Institute of Technology, Ookayama, Meguro-ku, Tokyo 152-8551 (Japan); Outa, H. [IPNS, KEK - High Energy Accelerator Research Organization, Oho, Tsukuba-shi, Ibaraki 305-0801 (Japan); Quinn, B. [Department of Physics, Carnegie Mellon University, Pittsburgh, PA 15213 (United States); Sato, M. [Department of Physics, Tokyo Institute of Technology, Ookayama, Meguro-ku, Tokyo 152-8551 (Japan)] [and others
2005-05-30
We have measured proton and neutron energy spectra by means of time-of-flight (TOF) from {sup 4}He(Kstopped-,p/n) reactions (KEK PS E471 experiment). In the proton spectrum, a clear mono-energetic peak was observed under semi-inclusive condition, which was assigned to the formation of a strange tribaryon S{sup 0}(3115) with isospin T=1. The mass and width of the state were deduced to be 3117.7-2.0+3.8(syst.)+/-0.9(stat.) MeV/c2 and 21.6 MeV/c2, respectively, and its main decay mode was {sigma}NN. In the neutron spectrum, a mono-energetic peak was found as the result of a detailed analysis, which was assigned to the formation of another kind of strange tribaryon S{sup +}(3140). The mass and width of the state were deduced to be 3140.5-0.8+3.0(syst.)+/-2.3(stat.) MeV/c2 and 21.6 MeV/c2, respectively, and its main decay mode was {sigma}+/-NN. The isospin of the state is assigned to be 0. The results are compared with recent theoretical calculations.
Subgap in the Surface Bound States Spectrum of Superfluid ^3 He-B with Rough Surface
Nagato, Y.; Higashitani, S.; Nagai, K.
2017-12-01
The subgap structure in the surface bound states spectrum of superfluid ^3 He-B with rough surface is discussed. The subgap is formed by the level repulsion between the surface bound state and the continuum states in the course of multiple scattering by the surface roughness. We show that the level repulsion is originated from the nature of the wave function of the surface bound state that is now recognized as Majorana fermion. We study the superfluid ^3 He-B with a rough surface and in a magnetic field perpendicular to the surface using the quasi-classical Green function together with a random S-matrix model. We calculate the self-consistent order parameters, the spin polarization density and the surface density of states. It is shown that the subgap is found also in a magnetic field perpendicular to the surface. The magnetic field dependence of the transverse acoustic impedance is also discussed.
Transient Development of Excited State Densities in Atomic Helium Plasmas
1976-03-01
n s t i t u e n t s caus ing a t . ransfer to bound e l e c t r o n s b e t w e e n the l o w - l y i n g s t a t e s and u p p e r s t a t...r y and t h e s e a r e d i s c u s s e d in de ta i l . 4.1 ENERGY LEVELS The h e l i u m e n e r g y l e v e l s u s e d in th i s s...e t h e n d e t e r m i n e d f r o m t h e s e v a l u e s . 4] AEDC-TR-76-5 Table 1. Helium Energy Lwel$ State g E (i/cm) State g E (i
Energy Technology Data Exchange (ETDEWEB)
Yu, Wei, E-mail: yuwei_hbu@126.com [College of Physics Science and Technology, Hebei University, Baoding 071002 (China); Wang, Xinzhan; Dai, Wanlei; Liu, Yumei; Xu, Yanmei; Lu, Wanbing; Fu, Guangsheng [College of Physics Science and Technology, Hebei University, Baoding 071002 (China)
2013-02-15
The carrier recombination processes in low density nanocrystalline (nc-) Si films have been studied by steady and time-resolved photoluminescence (PL) spectra, and the hot carriers have been excited to a high energy state by impact excitation. A yellow-green PL band locating at 580 nm appears when the studied film is excited by two optical beams. The yellow-green PL band results from band-to-band transition in Si nanocrystals with double-bonded oxygen atoms, which is caused by impact excitation among the carriers in the nc-Si film. The decay time of the yellow-green PL band is 230 ns, which is much longer than the hot carrier cooling. The results indicate that the lost energy in the solar cell may be collected from the new recombination center in the further structural design.
On the energy of bound states for magnetic Schrödinger operators
DEFF Research Database (Denmark)
Fournais, Søren; Kachmar, Ayman
2009-01-01
is varied near the value where bound states become allowed in the interior of the domain, we show that the energy has a boundary and a bulk component. The estimates rely on coherent states, in particular on the construction of ‘boundary coherent states’, and magnetic Lieb–Thirring estimates.......We provide a leading order semiclassical asymptotics of the energy of bound states for magnetic Neumann Schrödinger operators in two-dimensional (exterior) domains with smooth boundaries. The asymptotics is valid all the way up to the bottom of the essential spectrum. When the spectral parameter...
Study of BB ¯*/DD ¯* bound states in a Bethe-Salpeter approach
He, Jun
2014-10-01
In this work the BB ¯*/DD ¯* system is studied in the Bethe-Salpeter approach with quasipotential approximation. In our calculation both direct and cross diagrams are included in the one-boson-exchange potential. The numerical results indicate the existence of an isoscalar bound state DD ¯* with JPC=1++, which may be related to the X(3872). In the isovector sector, no bound state is produced from the interactions of DD ¯* and BB ¯*, which suggests the molecular state explanations for Zb(10610) and Zc(3900) are excluded.
Study of vison-spinon bound states on the kagome lattice
Shao, Junping; Ghosh, Shivam; Cho, Gil-Young; Lawler, Michael
2014-03-01
We search for low-energy vison-spinon bound states on the kagome lattice. We do this by applying an optimization algorithm to a bosonic spin liquid state with a well separated pair of visons inserted. The resulting wavefunction reveals that the low energy eigen-modes correspond to bound spinon states localized around the visons. We study these modes and their symmetry properties. Our results provide evidence supporting the low energy effective theories of Z2 spin liquids whose bosonic spinons, fermonic spinons and visions are characterized by projective symmetry groups consistent with the expected fusion rules and duality relations.
SEARCH FOR eta' (958)-NUCLEUS BOUND STATES BY (p, d) REACTION AT GSI AND FAIR
Fujioka, H.; Ayyad, Y.; Benlliure, J.; Brinkmann, K. -T.; Friedrich, S.; Geissel, H.; Gellanki, J.; Guo, C.; Gutz, E.; Haettner, E.; Harakeh, M. N.; Hayano, R. S.; Higashi, Y.; Hirenzaki, S.; Hornung, C.; Igarashi, Y.; Ikeno, N.; Itahashi, K.; Iwasaki, M.; Jido, D.; Kalantar-Nayestanaki, N.; Kanungo, R.; Knoebel, R.; Kurz, N.; Metag, V.; Mukha, I.; Nagae, T.; Nagahiro, H.; Nanova, M.; Nishi, T.; Ong, H. J.; Pietri, S.; Prochazka, A.; Rappold, C.; Reiter, M. P.; Rodriguez-Sanchez, J. L.; Scheidenberger, C.; Simon, H.; Sitar, B.; Strmen, P.; Sun, B.; Suzuki, K.; Szarka, I.; Takechi, M.; Tanaka, Y. K.; Tanihata, I.; Terashima, S.; Watanabe, Y. N.; Weick, H.; Widmann, E.; Winfield, J. S.; Xu, X.; Yamakami, H.; Zhao, J.
The mass of the eta' meson is theoretically expected to be reduced at finite density, which indicates the existence of eta'-nucleus bound states. To investigate these states, we perform missing-mass spectroscopy for the (p, d) reaction near the eta' production threshold. The overview of the
Search for eta '(958)-nucleus Bound States by (p,d) Reaction at GSI and FAIR
Fujioka, H.; Ayyad, Y.; Benlliure, J.; Brinkmann, K.-T.; Friedrich, S.; Geissel, H.; Gellanki, J.; Guo, C.; Gutz, E.; Haettner, E.; Harakeh, M. N.; Hayano, R. S.; Higashi, Y.; Hirenzaki, S.; Hornung, C.; Igarashi, Y.; Ikeno, N.; Itahashi, K.; Iwasaki, M.; Jido, D.; Kalantar-Nayestanaki, N.; Kanungo, R.; Knoebel, R.; Kurz, N.; Metag, V.; Mukha, I.; Nagae, T.; Nagahiro, H.; Nanova, M.; Nishi, T.; Ong, H. J.; Pietri, S.; Prochazka, A.; Rappold, C.; Reiter, M. P.; Rodríguez-Sánchez, J. L.; Scheidenberger, C.; Simon, H.; Sitar, B.; Strmen, P.; Sun, B.; Suzuki, K.; Szarka, I.; Takechi, M.; Tanaka, Y. K.; Tanihata, I.; Terashima, S.; Watanabe, Y. N.; Weick, H.; Widmann, E.; Winfield, J. S.; Xu, X.; Yamakami, H.; Zhao, J.
The mass of the {\\eta}' meson is theoretically expected to be reduced at finite density, which indicates the existence of {\\eta}'-nucleus bound states. To investigate these states, we perform missing-mass spectroscopy for the (p, d) reaction near the {\\eta}' production threshold. The overview of the experimental situation is given and the current status is discussed.
Boson bound states in the β-Fermi–Pasta–Ulam model
Indian Academy of Sciences (India)
The bound states of four bosons in the quantum -Fermi–Pasta–Ulam model are investigated and some interesting results are presented using the number conserving approximation combined with the number state method. We find that the relative magnitude of anharmonic coefficient has a significant effect on forming ...
DEFF Research Database (Denmark)
Zhang, Wenkai; Kjær, Kasper Skov; Alonso-Mori, Roberto
2017-01-01
state lifetime of iron based complexes due to spin crossover-the extremely fast intersystem crossing and internal conversion to high spin metal-centered excited states. We revitalize a 30 year old synthetic strategy for extending the MLCT excited state lifetimes of iron complexes by making mixed ligand...... iron complexes with four cyanide (CN-;) ligands and one 2,2′-bipyridine (bpy) ligand. This enables MLCT excited state and metal-centered excited state energies to be manipulated with partial independence and provides a path to suppressing spin crossover. We have combined X-ray Free-Electron Laser (XFEL......) Kβ hard X-ray fluorescence spectroscopy with femtosecond time-resolved UV-visible absorption spectroscopy to characterize the electronic excited state dynamics initiated by MLCT excitation of [Fe(CN)4(bpy)]2-. The two experimental techniques are highly complementary; the time-resolved UV...
Explicit formula for the Holevo bound for two-parameter qubit-state estimation problem
Suzuki, Jun
2016-04-01
The main contribution of this paper is to derive an explicit expression for the fundamental precision bound, the Holevo bound, for estimating any two-parameter family of qubit mixed-states in terms of quantum versions of Fisher information. The obtained formula depends solely on the symmetric logarithmic derivative (SLD), the right logarithmic derivative (RLD) Fisher information, and a given weight matrix. This result immediately provides necessary and sufficient conditions for the following two important classes of quantum statistical models; the Holevo bound coincides with the SLD Cramér-Rao bound and it does with the RLD Cramér-Rao bound. One of the important results of this paper is that a general model other than these two special cases exhibits an unexpected property: the structure of the Holevo bound changes smoothly when the weight matrix varies. In particular, it always coincides with the RLD Cramér-Rao bound for a certain choice of the weight matrix. Several examples illustrate these findings.
Lan, Sheng-Cheng; Liu, Yu-Hui
2015-03-15
Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations have been employed to study the excited-state intramolecular proton transfer (ESIPT) reaction of 8-hydroxyquinoline (8HQ). Infrared spectra of 8HQ in both the ground and the lowest singlet excited states have been calculated, revealing a red-shift of the hydroxyl group (-OH) stretching band in the excited state. Hence, the intramolecular hydrogen bond (O-H···N) in 8HQ would be significantly strengthened upon photo-excitation to the S1 state. As the intramolecular proton-transfer reaction occurs through hydrogen bonding, the ESIPT reaction of 8HQ is effectively facilitated by strengthening of the electronic excited-state hydrogen bond (O-H···N). As a result, the intramolecular proton-transfer reaction would occur on an ultrafast timescale with a negligible barrier in the calculated potential energy curve for the ESIPT reaction. Therefore, although the intramolecular proton-transfer reaction is not favorable in the ground state, the ESIPT process is feasible in the excited state. Finally, we have identified that radiationless deactivation via internal conversion (IC) becomes the main dissipative channel for 8HQ by analyzing the energy gaps between the S1 and S0 states for the enol and keto forms. Copyright © 2014 Elsevier B.V. All rights reserved.
Kyômen, Tôru; Asaka, Yoshinori; Itoh, Mitsuru
2005-01-01
Magnetic susceptibility and heat capacity due to the spin-state transition in LaCoO3 were calculated by a molecular-field model in which the energy-level diagram of high-spin state reported by Ropka and Radwanski [Phys. Rev. B 67, 172401 (2003)] is assumed for the excited state, and the energy and entropy of mixing of high-spin Co ions and low-spin Co ions are introduced phenomenologically. The experimental data below 300K were well reproduced by this model, which proposes that the high-spin excited state can be populated even if the energy of high-spin state is much larger than that of low-spin state, because the negatively large energy of mixing reduces the net excitation energy. The stability of each spin state including the intermediate-spin state is discussed based on the present results and other reports.
Studies of photoionization processes from ground-state and excited-state atoms and molecules
Energy Technology Data Exchange (ETDEWEB)
Ederer, D.L.; Parr, A.C.; West, J.B.
1982-01-01
Recent triply-differential photoelectron spectroscopy experiments designed for the study of correlation effects in atoms and molecules are described. Final-state symmetry of the n=2 state of helium has been determined. The non-Franck-Condon behavior of vibrational branching ratios and large variations of the angular asymmetry parameter has been observed for shape resonances and autoionizing resonances in CO and other molecules. Recent observations of the photoionization of excited sodium atoms are also described.
A Simple Hubbard Model for the Excited States of $\\pi$ Conjugated -acene Molecules
Sadeq, Z S
2015-01-01
In this paper we present a model that elucidates in a simple way the electronic excited states of $\\pi$ conjugated -acene molecules such as tetracene, pentacene, and hexacene. We use a tight-binding and truncated Hubbard model written in the electron-hole basis to describe the low lying excitations with reasonable quantitative accuracy. We are able to produce semi-analytic wavefunctions for the electronic states of the system, which allows us to compute the density correlation functions for various states such as the ground state, the first two singly excited states, and the lowest lying doubly excited state. We show that in this lowest lying doubly excited state, a state which has been speculated as to being involved in the singlet fission process, the electrons and holes behave in a triplet like manner.
Interference through the resonant Auger process via multiple core-excited states
Chatterjee, Souvik; Nakajima, Takashi
2017-12-01
We theoretically investigate the resonant Auger process via multiple core-excited states. The presence of multiple core-excited states sets off interference into the common final continuum, and we show that the degree of interference depends on the various parameters such as the intensity of the employed x-ray pulse and the lifetimes of the core-excited states. For the specific examples we employ the double (1 s-13 p and 1 s-14 p ) core-excited states of Ne atom and numerically solve the time-dependent Schrödinger equation to demonstrate that the energy-resolved electron spectra clearly exhibit the signature of interference.
Parra-Rivas, Pedro; Gomila, Damia; Colet, Pere; Gelens, Lendert
2017-07-01
Bound states, also called soliton molecules, can form as a result of the interaction between individual solitons. This interaction is mediated through the tails of each soliton that overlap with one another. When such soliton tails have spatial oscillations, locking or pinning between two solitons can occur at fixed distances related with the wavelength of these oscillations, thus forming a bound state. In this work, we study the formation and stability of various types of bound states in the Lugiato-Lefever equation by computing their interaction potential and by analyzing the properties of the oscillatory tails. Moreover, we study the effect of higher order dispersion and noise in the pump intensity on the dynamics of bound states. In doing so, we reveal that perturbations to the Lugiato-Lefever equation that maintain reversibility, such as fourth order dispersion, lead to bound states that tend to separate from one another in time when noise is added. This separation force is determined by the shape of the envelope of the interaction potential, as well as an additional Brownian ratchet effect. In systems with broken reversibility, such as third order dispersion, this ratchet effect continues to push solitons within a bound state apart. However, the force generated by the envelope of the potential is now such that it pushes the solitons towards each other, leading to a null net drift of the solitons. Contribution to the Topical Issue "Theory and Applications of the Lugiato-Lefever Equation", edited by Yanne K. Chembo, Damia Gomila, Mustapha Tlidi, Curtis R. Menyuk.
Large N Chern-Simons with massive fundamental fermions — A model with no bound states
Energy Technology Data Exchange (ETDEWEB)
Frishman, Yitzhak [Department of Particle Physics and Astrophysics, The Weizmann Institute of Science,Rehovot 76100 (Israel); Sonnenschein, Jacob [The Raymond and Beverly Sackler School of Physics and Astronomy, Tel Aviv University,Ramat Aviv 69978 (Israel)
2014-12-29
In a previous paper http://dx.doi.org/10.1007/JHEP12(2013)091, we analyzed the theory of massive fermions in the fundamental representation coupled to a U(N) Chern-Simons gauge theory in three dimensions at level K. It was done in the large N, large K limits where λ=(N/K) was kept fixed. Among other results, we showed there that there are no high mass “quark anti-quark' bound states. Here we show that there are no bound states at all.
Accidental bound states in the continuum in an open Sinai billiard
Pilipchuk, A. S.; Sadreev, A. F.
2017-02-01
The fundamental mechanism of the bound states in the continuum is the full destructive interference of two resonances when two eigenlevels of the closed system are crossing. There is, however, a wide class of quantum chaotic systems which display only avoided crossings of eigenlevels. As an example of such a system we consider the Sinai billiard coupled with two semi-infinite waveguides. We show that notwithstanding the absence of degeneracy bound states in the continuum occur due to accidental decoupling of the eigenstates of the billiard from the waveguides.
S-matrix method for the numerical determination of bound states.
Bhatia, A. K.; Madan, R. N.
1973-01-01
A rapid numerical technique for the determination of bound states of a partial-wave-projected Schroedinger equation is presented. First, one needs to integrate the equation only outwards as in the scattering case, and second, the number of trials necessary to determine the eigenenergy and the corresponding eigenfunction is considerably less than in the usual method. As a nontrivial example of the technique, bound states are calculated in the exchange approximation for the e-/He+ system and l equals 1 partial wave.
Probing an Excited-State Atomic Transition Using Hyperfine Quantum Beat Spectroscopy
Wade, Christopher G; Keaveney, James; Adams, Charles S; Weatherill, Kevin J
2014-01-01
We describe a method to observe the dynamics of an excited-state transition in a room temperature atomic vapor using hyperfine quantum beats. Our experiment using cesium atoms consists of a pulsed excitation of the D2 transition, and continuous-wave driving of an excited-state transition from the 6P$_{3/2}$ state to the 7S$_{1/2}$ state. We observe quantum beats in the fluorescence from the 6P$_{3/2}$ state which are modified by the driving of the excited-state transition. The Fourier spectrum of the beat signal yields evidence of Autler-Townes splitting of the 6P$_{3/2}$, F = 5 hyperfine level and Rabi oscillations on the excited-state transition. A detailed model provides qualitative agreement with the data, giving insight to the physical processes involved.
Filatov, Mikhail A.
2015-10-13
The synthesis and photophysical characterization of a palladium(II) porphyrin – anthracene dyad bridged via short and conformationally rigid bicyclo[2.2.2]octadiene spacer were achieved. A spectroscopic investigation of the prepared molecule in solution has been undertaken to study electronic energy transfer in excited singlet and triplet states between the anthracene and porphyrin units. By using steady-state and time-resolved photoluminescence spectroscopy it was shown that excitation of the singlet excited state of the anthracene leads to energy transfer to the lower-lying singlet state of porphyrin. Alternatively, excitation of the porphyrin followed by intersystem crossing to the triplet state leads to very fast energy transfer to the triplet state of anthracene. The rate of this energy transfer has been determined by transient absorption spectroscopy. Comparative studies of the dynamics of triplet excited states of the dyad and reference palladium octaethylporphyrin (PdOEP) have been performed.
Upper Bounds on the Degeneracy of the Ground State in Quantum Field Models
Directory of Open Access Journals (Sweden)
Asao Arai
2016-01-01
Full Text Available Axiomatic abstract formulations are presented to derive upper bounds on the degeneracy of the ground state in quantum field models including massless ones. In particular, given is a sufficient condition under which the degeneracy of the ground state of the perturbed Hamiltonian is less than or equal to the degeneracy of the ground state of the unperturbed one. Applications of the abstract theory to models in quantum field theory are outlined.
The hyperbolic step potential: Anti-bound states, SUSY partners and Wigner time delays
Energy Technology Data Exchange (ETDEWEB)
Gadella, M. [Departamento de Física Teórica, Atómica y Óptica and IMUVA, Universidad de Valladolid, E-47011 Valladolid (Spain); Kuru, Ş. [Department of Physics, Faculty of Science, Ankara University, 06100 Ankara (Turkey); Negro, J., E-mail: jnegro@fta.uva.es [Departamento de Física Teórica, Atómica y Óptica and IMUVA, Universidad de Valladolid, E-47011 Valladolid (Spain)
2017-04-15
We study the scattering produced by a one dimensional hyperbolic step potential, which is exactly solvable and shows an unusual interest because of its asymmetric character. The analytic continuation of the scattering matrix in the momentum representation has a branch cut and an infinite number of simple poles on the negative imaginary axis which are related with the so called anti-bound states. This model does not show resonances. Using the wave functions of the anti-bound states, we obtain supersymmetric (SUSY) partners which are the series of Rosen–Morse II potentials. We have computed the Wigner reflection and transmission time delays for the hyperbolic step and such SUSY partners. Our results show that the more bound states a partner Hamiltonian has the smaller is the time delay. We also have evaluated time delays for the hyperbolic step potential in the classical case and have obtained striking similitudes with the quantum case. - Highlights: • The scattering matrix of hyperbolic step potential is studied. • The scattering matrix has a branch cut and an infinite number of poles. • The poles are associated to anti-bound states. • Susy partners using antibound states are computed. • Wigner time delays for the hyperbolic step and partner potentials are compared.
Heavy quark bound states in a quark–gluon plasma: Dissociation and recombination
Energy Technology Data Exchange (ETDEWEB)
Blaizot, Jean-Paul, E-mail: jean-paul.blaizot@cea.fr [Institut de Physique Théorique (IPhT), CNRS/UMR 3681, CEA Saclay, F-91191 Gif-sur-Yvette (France); De Boni, Davide [Department of Physics, Swansea University, Swansea SA2 8PP, Wales (United Kingdom); Dipartimento di Fisica, Università degli Studi di Trento, Via Sommarive 14, Povo (Trento) 38123 (Italy); Faccioli, Pietro [Dipartimento di Fisica, Università degli Studi di Trento, Via Sommarive 14, Povo (Trento) 38123 (Italy); INFN-TIFPA, Via Sommarive 14, Povo (Trento) 38123 (Italy); Garberoglio, Giovanni [ECT*-FBK, Via Sommarive 18, Povo (Trento) 38123 (Italy); INFN-TIFPA, Via Sommarive 14, Povo (Trento) 38123 (Italy)
2016-02-15
We present a comprehensive approach to the dynamics of heavy quarks in a quark–gluon plasma, including the possibility of bound state formation and dissociation. In this exploratory paper, we restrict ourselves to the case of an Abelian plasma, but the extension of the techniques used to the non-Abelian case is doable. A chain of well defined approximations leads eventually to a generalized Langevin equation, where the force and the noise terms are determined from a correlation function of the equilibrium plasma, and depend explicitly on the configuration of the heavy quarks. We solve the Langevin equation for various initial conditions, numbers of heavy quark–antiquark pairs and temperatures of the plasma. Results of simulations illustrate several expected phenomena: dissociation of bound states as a result of combined effects of screening of the potential and collisions with the plasma constituent, formation of bound pairs (recombination) that occurs when enough heavy quarks are present in the system.
Shell-model description of weakly bound and unbound nuclear states
Energy Technology Data Exchange (ETDEWEB)
Michel, N. [University of Tennessee, Department of Physics and Astronomy, Knoxville, TN (United States); Oak Ridge National Laboratory, Physics Division, Oak Ridge, TN (United States); Joint Institute for Heavy Ion Research, Oak Ridge, TN (United States); Nazarewicz, W. [University of Tennessee, Department of Physics and Astronomy, Knoxville, TN (United States); Oak Ridge National Laboratory, Physics Division, Oak Ridge, TN (United States); Warsaw University, Institute of Theoretical Physics, Warsaw (Poland); Ploszajczak, M.; Rotureau, J. [CEA/DSM-CNRS/IN2P3, Grand Accelerateur National d' Ions Lourds (GANIL), Caen (France)
2005-09-01
A consistent description of weakly bound and unbound nuclei requires an accurate description of the particle continuum properties when carrying out multiconfiguration mixing. This is the domain of the Gamow Shell Model (GSM) which is the multiconfigurational shell model in the complex k-plane formulated using a complete Berggren ensemble representing bound single-particle (s.p.) states, s.p. resonances, and non-resonant complex energy continuum states. We discuss the salient features of effective interactions in weakly bound systems and show selected applications of the GSM formalism to p-shell nuclei. Finally, a development of the new non-perturbative scheme based on Density Matrix Renormalization Group methods to select the most significant continuum configurations in GSM calculations is discussed shortly. (orig.)
Effect of substrate on optical bound states in the continuum in 1D photonic structures
Sadrieva, Z. F.; Sinev, I. S.; Samusev, A. K.; Iorsh, I. V.; Koshelev, K. L.; Takayama, O.; Malureanu, R.; Lavrinenko, A. V.; Bogdanov, A. A.
2017-09-01
Optical bound states in the continuum (BIC) are localized states with energy lying above the light line and having infinite lifetime. Any losses taking place in real systems result in transformation of the bound states into resonant states with finite lifetime. In this work, we analyze properties of BIC in CMOS-compatible one-dimensional photonic structure based on silicon-on-insulator wafer at telecommunication wavelengths, where the absorption of silicon is negligible. We reveal that a high-index substrate could destroy both off-Γ BIC and in-plane symmetry protected at-Γ BIC turning them into resonant states due to leakage into the diffraction channels opening in the substrate.
Morse potential, symmetric Morse potential and bracketed bound-state energies
Czech Academy of Sciences Publication Activity Database
Znojil, Miloslav
2016-01-01
Roč. 31, č. 14 (2016), s. 1650088 ISSN 0217-7323 R&D Projects: GA ČR GA16-22945S Institutional support: RVO:61389005 Keywords : quantum bound states * special functions * Morse potential * symmetrized Morse potential * upper and lower energy estimates * computer-assisted symbolic manipulations Subject RIV: BE - Theoretical Physics Impact factor: 1.165, year: 2016
Quasi bound states in the continuum with few unit cells of photonic crystal slab
DEFF Research Database (Denmark)
Taghizadeh, Alireza; Chung, Il-Sug
2017-01-01
Bound states in the continuum (BICs) in photonic crystal slabs represent the resonances with an infinite quality (Q)-factor, occurring above the light line for an infinitely periodic structure. We show that a set of BICs can turn into quasi-BICs with a very high Q-factor even for two or three unit...
Czech Academy of Sciences Publication Activity Database
Znojil, Miloslav
2017-01-01
Roč. 96, č. 1 (2017), č. článku 012127. ISSN 2469-9926 R&D Projects: GA ČR GA16-22945S Institutional support: RVO:61389005 Keywords : non-Hermitian * PT symmetric * bound states Subject RIV: BE - Theoretical Physics Impact factor: 2.925, year: 2016
Boson bound states in the β-Fermi–Pasta–Ulam model
Indian Academy of Sciences (India)
paper, we report our results on boson bound states (BBS) in the β-FPU model. The paper is organized as follows. In §2, we first describe the model and introduce the quantization scheme, then, at 4-quanta level, we introduce the basis we used to diagonalize the effective. Hamiltonian. The energy spectrum of the model at ...
Cluster decay of Ba isotopes from ground state and as an excited ...
Indian Academy of Sciences (India)
122 is studied by modifying the Coulomb and proximity potential model for both the ground and excited state decays ... 20 and they arise as multiple clusters and are accompanied by multiple light particles. (Z ≤ 2). ... all aspects of α and cluster decay from these isotopes from both ground and excited states beginning with ...
Foulkes, W. M. C.; Hood, Randolph Q.; Needs, R. J.
1999-08-01
Fixed-node diffusion Monte Carlo (DMC) is a stochastic algorithm for finding the lowest energy many-fermion wave function with the same nodal surface as a chosen trial function. It has proved itself among the most accurate methods available for calculating many-electron ground states, and is one of the few approaches that can be applied to systems large enough to act as realistic models of solids. In attempts to use fixed-node DMC for excited-state calculations, it has often been assumed that the DMC energy must be greater than or equal to the energy of the lowest exact eigenfunction with the same symmetry as the trial function. We show that this assumption is not justified unless the trial function transforms according to a one-dimensional irreducible representation of the symmetry group of the Hamiltonian. If the trial function transforms according to a multidimensional irreducible representation, corresponding to a degenerate energy level, the DMC energy may lie below the energy of the lowest eigenstate of that symmetry. Weaker variational bounds may then be obtained by choosing trial functions transforming according to one-dimensional irreducible representations of subgroups of the full symmetry group.
Effects of local periodic driving on transport and generation of bound states
Agarwala, Adhip; Sen, Diptiman
2017-09-01
We periodically kick a local region in a one-dimensional lattice and demonstrate, by studying wave packet dynamics, that the strength and the time period of the kicking can be used as tuning parameters to control the transmission probability across the region. Interestingly, we can tune the transmission to zero which is otherwise impossible to do in a time-independent system. We adapt the nonequilibrium Green's function method to take into account the effects of periodic driving; the results obtained by this method agree with those found by wave packet dynamics if the time period is small. We discover that Floquet bound states can exist in certain ranges of parameters; when the driving frequency is decreased, these states get delocalized and turn into resonances by mixing with the Floquet bulk states. We extend these results to incorporate the effects of local interactions at the driven site, and we find some interesting features in the transmission and the bound states.
Lower bounds for ballistic current and noise in non-equilibrium quantum steady states
Energy Technology Data Exchange (ETDEWEB)
Doyon, Benjamin, E-mail: benjamin.doyon@kcl.ac.uk
2015-03-15
Let an infinite, homogeneous, many-body quantum system be unitarily evolved for a long time from a state where two halves are independently thermalized. One says that a non-equilibrium steady state emerges if there are nonzero steady currents in the central region. In particular, their presence is a signature of ballistic transport. We analyze the consequences of the current observable being a conserved density; near equilibrium this is known to give rise to linear wave propagation and a nonzero Drude peak. Using the Lieb–Robinson bound, we derive, under a certain regularity condition, a lower bound for the non-equilibrium steady-state current determined by equilibrium averages. This shows and quantifies the presence of ballistic transport far from equilibrium. The inequality suggests the definition of “nonlinear sound velocities”, which specialize to the sound velocity near equilibrium in non-integrable models, and “generalized sound velocities”, which encode generalized Gibbs thermalization in integrable models. These are bounded by the Lieb–Robinson velocity. The inequality also gives rise to a bound on the energy current noise in the case of pure energy transport. We show that the inequality is satisfied in many models where exact results are available, and that it is saturated at one-dimensional criticality.
Lower bounds for ballistic current and noise in non-equilibrium quantum steady states
Directory of Open Access Journals (Sweden)
Benjamin Doyon
2015-03-01
Full Text Available Let an infinite, homogeneous, many-body quantum system be unitarily evolved for a long time from a state where two halves are independently thermalized. One says that a non-equilibrium steady state emerges if there are nonzero steady currents in the central region. In particular, their presence is a signature of ballistic transport. We analyze the consequences of the current observable being a conserved density; near equilibrium this is known to give rise to linear wave propagation and a nonzero Drude peak. Using the Lieb–Robinson bound, we derive, under a certain regularity condition, a lower bound for the non-equilibrium steady-state current determined by equilibrium averages. This shows and quantifies the presence of ballistic transport far from equilibrium. The inequality suggests the definition of “nonlinear sound velocities”, which specialize to the sound velocity near equilibrium in non-integrable models, and “generalized sound velocities”, which encode generalized Gibbs thermalization in integrable models. These are bounded by the Lieb–Robinson velocity. The inequality also gives rise to a bound on the energy current noise in the case of pure energy transport. We show that the inequality is satisfied in many models where exact results are available, and that it is saturated at one-dimensional criticality.
State-averaged Monte Carlo configuration interaction applied to electronically excited states
Coe, J P
2014-01-01
We introduce state-averaging into the method of Monte Carlo configuration interaction (SA-MCCI) to allow the stable and efficient calculation of excited states. We show that excited potential curves for H$_{3}$, including a crossing with the ground state, can be accurately reproduced using a small fraction of the FCI space. A recently introduced error measure for potential curves [J. P. Coe and M. J. Paterson, J. Chem. Phys., 137, 204108 (2012)] is shown to also be a fair approach when considering potential curves for multiple states. We demonstrate that potential curves for LiF using SA-MCCI agree well with the FCI results and the avoided crossing occurs correctly. The seam of conical intersections for CH$_{2}$ found by Yarkony [J. Chem. Phys., 104, 2932 (1996)] is used as a test for SA-MCCI and we compare potential curves from SA-MCCI with FCI results for this system for the first three triplet states. We then demonstrate the improvement from using SA-MCCI on the dipole of the $2$ $^{1}A_{1}$ state of carbo...
Ionization and bound-state relativistic quantum dynamics in laser-driven multiply charged ions
Energy Technology Data Exchange (ETDEWEB)
Hetzheim, Henrik
2009-01-14
The interaction of ultra-strong laser fields with multiply charged hydrogen-like ions can be distinguished in an ionization and a bound dynamics regime. Both are investigated by means of numerically solving the Dirac equation in two dimensions and by a classical relativistic Monte-Carlo simulation. For a better understanding of highly nonlinear physical processes the development of a well characterized ultra-intense relativistic laser field strength has been driven forward, capable of studying e.g. the magnetic field effects of the laser resulting in an additional electron motion in the laser propagation direction. A novel method to sensitively measure these ultra-strong laser intensities is developed and employed from the optical via the UV towards the XUV frequency regime. In the bound dynamics field, the determination of multiphoton transition matrixelements has been investigated between different bound states via Rabi oscillations. (orig.)
Properties of the Excited States of Molecular Ions.
1981-04-13
photodetachinent cross section fortDid, wthe pose onl r y loly remo yntralf measured in 0,. The ratio of the relative Laser powers Izaton ithposiiveion or y...also observed. remain bound to it. The sm 1% n s been sported in earlier studies" of The observed ?Og 0,O phatodestruction to too large native ins In NO
Probing the superconducting state via Andreev bound states in (La,Ce){sub 2}CuO{sub 4}
Energy Technology Data Exchange (ETDEWEB)
Wagenknecht, Michael; Scharinger, Sebastian; Koelle, Dieter; Kleiner, Reinhold [Physikalisches Institut - Experimentalphysik II and Center for Collective Quantum Phenomena, Universitaet Tuebingen (Germany); Graser, Siegfried; Schopohl, Nils [Institut fuer Theoretische Physik, Universitaet Tuebingen (Germany); Chesca, Boris [Department of Physics, Loughborough University (United Kingdom); Tsukada, Aiko [NTT Basic Research Laboratories, Atsugi-shi (Japan); Goennenwein, Sebastian T.B.; Gross, Rudolf [Walther-Meissner-Institut, Bayerische Akademie der Wissenschaften, Garching (Germany)
2008-07-01
We present quasiparticle tunneling data of (La,Ce){sub 2}CuO{sub 4} thin film bicrystal junctions. The differential conductance in the superconducting state shows a pronounced zero bias conductance peak (ZBCP). This peak is attributed to zero energy surface Andreev bound states due to the d-wave symmetry of the order parameter in this electron doped cuprate. Such bound states are closely related to the macroscopic phase coherence of the superconducting state. Hence the ZBCP due to these bound states must disappear at or below the upper critical field B{sub c2}(T). By following the disappearance of the ZBCP in the B-T-phase diagram we find a lower bound for B{sub c2}(0){approx}25 T which is higher than values reported previously for any electron doped cuprate. Following this observation we suggest a modified B-T-phase diagram with a larger region of superconductivity, leaving less room for a possible pseudogap phase.
E2 transitions between excited single-phonon states: Role of ground-state correlations
Energy Technology Data Exchange (ETDEWEB)
Kamerdzhiev, S. P. [National Research Centre Kurchatov Institute (Russian Federation); Voitenkov, D. A., E-mail: dvoytenkov@ippe.ru [Institute for Physics and Power Engineering (Russian Federation)
2016-11-15
The probabilities for E2 transitions between low-lying excited 3{sup −} and 5{sup −} single-phonon states in the {sup 208}Pb and {sup 132}Sn magic nuclei are estimated on the basis of the theory of finite Fermi systems. The approach used involves a new type of ground-state correlations, that which originates from integration of three (rather than two, as in the random-phase approximation) single-particle Green’s functions. These correlations are shown to make a significant contribution to the probabilities for the aforementioned transitions.
Emergence of nontrivial magnetic excitations in a spin-liquid state of kagomé volborthite
Watanabe, Daiki; Sugii, Kaori; Shimozawa, Masaaki; Suzuki, Yoshitaka; Yajima, Takeshi; Ishikawa, Hajime; Hiroi, Zenji; Shibauchi, Takasada; Matsuda, Yuji; Yamashita, Minoru
2016-01-01
When quantum fluctuations destroy underlying long-range ordered states, novel quantum states emerge. Spin-liquid (SL) states of frustrated quantum antiferromagnets, in which highly correlated spins fluctuate down to very low temperatures, are prominent examples of such quantum states. SL states often exhibit exotic physical properties, but the precise nature of the elementary excitations behind such phenomena remains entirely elusive. Here, we use thermal Hall measurements that can capture the unexplored property of the elementary excitations in SL states, and report the observation of anomalous excitations that may unveil the unique features of the SL state. Our principal finding is a negative thermal Hall conductivity κxy which the charge-neutral spin excitations in a gapless SL state of the 2D kagomé insulator volborthite Cu3V2O7(OH)2⋅2H2O exhibit, in much the same way in which charged electrons show the conventional electric Hall effect. We find that κxy is absent in the high-temperature paramagnetic state and develops upon entering the SL state in accordance with the growth of the short-range spin correlations, demonstrating that κxy is a key signature of the elementary excitation formed in the SL state. These results suggest the emergence of nontrivial elementary excitations in the gapless SL state which feel the presence of fictitious magnetic flux, whose effective Lorentz force is found to be less than 1/100 of the force experienced by free electrons. PMID:27439874
Capitelli, M; Celiberto, R; Gorse, C; Laricchiuta, A; Pagano, D; Traversa, P
2004-02-01
A study of the dependence of transport coefficients (thermal conductivity, viscosity, electrical conductivity) of local thermodynamic equilibrium H2 plasmas on the presence of electronically atomic excited states, H(n), is reported. The results show that excited states with their "abnormal" cross sections strongly affect the transport coefficients especially at high pressure. Large relative errors are found when comparing the different quantities with the corresponding values obtained by using ground-state transport cross sections. The accuracy of the present calculation is finally discussed in the light of the selection of transport cross sections and in dependence of the considered number of excited states.
Hadamard States for the Klein-Gordon Equation on Lorentzian Manifolds of Bounded Geometry
Gérard, Christian; Oulghazi, Omar; Wrochna, Michał
2017-06-01
We consider the Klein-Gordon equation on a class of Lorentzian manifolds with Cauchy surface of bounded geometry, which is shown to include examples such as exterior Kerr, Kerr-de Sitter spacetime and the maximal globally hyperbolic extension of the Kerr outer region. In this setup, we give an approximate diagonalization and a microlocal decomposition of the Cauchy evolution using a time-dependent version of the pseudodifferential calculus on Riemannian manifolds of bounded geometry. We apply this result to construct all pure regular Hadamard states (and associated Feynman inverses), where regular refers to the state's two-point function having Cauchy data given by pseudodifferential operators. This allows us to conclude that there is a one-parameter family of elliptic pseudodifferential operators that encodes both the choice of (pure, regular) Hadamard state and the underlying spacetime metric.
Skyrmion-induced bound states on the surface of three-dimensional topological insulators
Energy Technology Data Exchange (ETDEWEB)
Andrikopoulos, Dimitrios, E-mail: dimitrios.andrikopoulos@imec.be; De Boeck, Jo [KU Leuven, ESAT, Kasteelpark Arenberg 10, Leuven B-3001 (Belgium); imec, Kapeeldreef 75, Leuven 3001 (Belgium); Sorée, Bart, E-mail: bart.soree@imec.be [KU Leuven, ESAT, Kasteelpark Arenberg 10, Leuven B-3001 (Belgium); Physics Department, Condensed Matter Theory, Universiteit Antwerpen, Groenenborgerlaan 171, Antwerpen B-2020 (Belgium); imec, Kapeeldreef 75, Leuven 3001 (Belgium)
2016-05-21
The interaction between the surface of a 3D topological insulator and a skyrmion/anti-skyrmion structure is studied in order to investigate the possibility of electron confinement due to the skyrmion presence. Both hedgehog (Néel) and vortex (Bloch) skyrmions are considered. For the hedgehog skyrmion, the in-plane components cannot be disregarded and their interaction with the surface state of the topological insulator (TI) has to be taken into account. A semi-classical description of the skyrmion chiral angle is obtained using the variational principle. It is shown that both the hedgehog and the vortex skyrmion can induce bound states on the surface of the TI. However, the number and the properties of these states depend strongly on the skyrmion type and the skyrmion topological number N{sub Sk}. The probability densities of the bound electrons are also derived where it is shown that they are localized within the skyrmion region.
Formation of positron-atom bound states in collisions between Rydberg Ps and neutral atoms
Swann, A R; Deller, A; Gribakin, G F
2016-01-01
Predicted twenty years ago, positron binding to neutral atoms has not yet been observed experimentally. A new scheme is proposed to detect positron-atom bound states by colliding Rydberg positronium (Ps) with neutral atoms. Estimates of the charge-transfer-reaction cross section are obtained using the first Born approximation for a selection of neutral atom targets and a wide range of incident Ps energies and principal quantum numbers. We also estimate the corresponding Ps ionization cross section. The accuracy of the calculations is tested by comparison with earlier predictions for Ps charge transfer in collisions with hydrogen and antihydrogen. We describe an existing Rydberg Ps beam suitable for producing positron-atom bound states and estimate signal rates based on the calculated cross sections and realistic experimental parameters. We conclude that the proposed methodology is capable of producing such states and of testing theoretical predictions of their binding energies.
Two-body bound and edge states in the extended SSH Bose-Hubbard model
Di Liberto, M.; Recati, A.; Carusotto, I.; Menotti, C.
2017-07-01
We study the bosonic two-body problem in a Su-Schrieffer-Heeger dimerized chain with on-site and nearest-neighbor interactions. We find two classes of bound states. The first, similar to the one induced by on-site interactions, has its center of mass on the strong link, whereas the second, existing only thanks to nearest-neighbor interactions, is centered on the weak link. We identify energy crossings between these states and analyse them using exact diagonalization and perturbation theory. In the presence of open boundary conditions, novel strongly-localized edge-bound states appear in the spectrum as a consequence of the interplay between lattice geometry, on-site and nearest-neighbor interactions. Contrary to the case of purely on-site interactions, such EBS persist even in the strongly interacting regime.
Klees, Raffael L.; Rastelli, Gianluca; Belzig, Wolfgang
2017-10-01
Inspired by recent experiments, we study a short superconducting junction of length L ≪ξ (coherence length) inserted in a dc-SQUID containing an ancillary Josephson tunnel junction. We evaluate the nonequilibrium occupation of the Andreev bound states (ABS) for the case of a conventional junction and a topological junction, with the latter case of ABS corresponding to a Majorana mode. We take into account small phase fluctuations of the Josephson tunnel junction, acting as a damped LC resonator, and analyze the role of the distribution of the quasiparticles of the continuum assuming that these quasiparticles are in thermal distribution with an effective temperature different from the environmental temperature. We also discuss the effect of strong photon irradiation in the junction leading to a nonequilibrium occupation of the ABS. We systematically compare the occupations of the bound states and the supercurrents carried by these states for conventional and topological junctions.
Structure and orientation of dynorphin bound to lipid bilayers by 13C solid-state NMR
Uezono, Takiko; Toraya, Shuichi; Obata, Maki; Nishimura, Katsuyuki; Tuzi, Satoru; Saitô, Hazime; Naito, Akira
2005-07-01
Secondary structure and orientation of dynorphin bound to dimyristoylphosphatidylcholine (DMPC) bilayer were investigated by solid-state 13C NMR spectroscopy. For this purpose, 13C NMR spectra of the site-specifically 13C-labeled dynorphin were measured in the membrane-bound state under static, magic angle spinning (MAS), and slow MAS conditions. In the static experiment, magnetically oriented vesicle system (MOVS) induced by dynorphin was successfully used to investigate the orientation of dynorphin bound to the lipid bilayers. It was found that dynorphin adopts an α-helical structure in the N-terminus from Gly 2 to Leu 5 by analyses of the isotropic chemical shifts obtained from the MAS experiments. In contrast, it adopts disordered conformations from the center to the C-terminus and is located on the membrane surface. The static 13C NMR spectra indicated that MOVS-bound dynorphin was oriented to the magnetic field and rotated rapidly about the bilayer normal. Subsequently, we analyzed the 13C chemical shift tensors of carbonyl carbons in the peptide backbone by considering the rotational motion of the N-terminal α-helix. It was revealed that the N-terminal α-helix is inserted into the membrane with the tilt angle of 21° to the bilayer normal. This structure suggests a possibility that dynorphin interacts with the extracellular loop II of the κ-receptor through a helix-helix interaction.
Kornilov, Oleg; Bünermann, Oliver; Haxton, Daniel J; Leone, Stephen R; Neumark, Daniel M; Gessner, Oliver
2011-07-14
Ultrafast relaxation of electronically excited pure He droplets is investigated by femtosecond time-resolved photoelectron imaging. Droplets are excited by extreme ultraviolet (EUV) pulses with photon energies below 24 eV. Excited states and relaxation products are probed by ionization with an infrared (IR) pulse with 1.6 eV photon energy. An initially excited droplet state decays on a time scale of 220 fs, leading predominantly to the emission of unaligned 1s3d Rydberg atoms. In a second relaxation channel, electronically aligned 1s4p Rydberg atoms are emitted from the droplet within less than 120 fs. The experimental results are described within a model that approximates electronically excited droplet states by localized, atomic Rydberg states perturbed by the local droplet environment in which the atom is embedded. The model suggests that, below 24 eV, EUV excitation preferentially leads to states that are localized in the surface region of the droplet. Electronically aligned 1s4p Rydberg atoms are expected to originate from excitations in the outermost surface regions, while nonaligned 1s3d Rydberg atoms emerge from a deeper surface region with higher local densities. The model is used to simulate the He droplet EUV absorption spectrum in good agreement with previously reported fluorescence excitation measurements.
Banerji, Natalie; Duvanel, Guillaume; Perez-Velasco, Alejandro; Maity, Santanu; Sakai, Naomi; Matile, Stefan; Vauthey, Eric
2009-07-23
The photophysical properties of two hybrid multichromophoric systems consisting of an oligophenylethynyl (OPE) scaffold decorated by 10 red or blue naphthalene diimides (NDIs) have been investigated using femtosecond spectroscopy. Ultrafast charge separation was observed with both red and blue systems. However, the nature of the charge-separated state and its lifetime were found to differ substantially. For the red system, electron transfer occurs from the OPE scaffold to an NDI unit, independently of whether the OPE or an NDI is initially excited. However, charge separation upon OPE excitation is about 10 times faster, and takes place with a 100 fs time constant. The average lifetime of the ensuing charge-separated state amounts to about 650 ps. Charge separation in the blue system depends on which of the OPE scaffold or an NDI is excited. In the first case, an electron is transferred from the OPE to an NDI and the hole subsequently shifts to another NDI unit, whereas in the second case symmetry-breaking charge separation between two NDI units occurs. Although the charges are located on two NDIs in both cases, different recombination dynamics are observed. This is explained by the location of the ionic NDI moieties that depends on the charge separation pathway, hence on the excitation wavelength. The very different dynamics observed with red and blue systems can be accounted for by the oxidation potentials of the respective NDIs that are higher and lower than that of the OPE scaffold. Because of this, the relative energies of the two charge-separated states (hole on the OPE or an NDI) are inverted.
Excited state dynamics in photosynthetic reaction center and light harvesting complex 1
Strümpfer, Johan; Schulten, Klaus
2012-08-01
Key to efficient harvesting of sunlight in photosynthesis is the first energy conversion process in which electronic excitation establishes a trans-membrane charge gradient. This conversion is accomplished by the photosynthetic reaction center (RC) that is, in case of the purple photosynthetic bacterium Rhodobacter sphaeroides studied here, surrounded by light harvesting complex 1 (LH1). The RC employs six pigment molecules to initiate the conversion: four bacteriochlorophylls and two bacteriopheophytins. The excited states of these pigments interact very strongly and are simultaneously influenced by the surrounding thermal protein environment. Likewise, LH1 employs 32 bacteriochlorophylls influenced in their excited state dynamics by strong interaction between the pigments and by interaction with the protein environment. Modeling the excited state dynamics in the RC as well as in LH1 requires theoretical methods, which account for both pigment-pigment interaction and pigment-environment interaction. In the present study we describe the excitation dynamics within a RC and excitation transfer between light harvesting complex 1 (LH1) and RC, employing the hierarchical equation of motion method. For this purpose a set of model parameters that reproduce RC as well as LH1 spectra and observed oscillatory excitation dynamics in the RC is suggested. We find that the environment has a significant effect on LH1-RC excitation transfer and that excitation transfers incoherently between LH1 and RC.
Afzal, Muhammad Imran; Lee, Yong Tak
2016-01-01
Von Neumann and Wigner theorized bounding of asymmetric eigenstates and anti-crossing of symmetric eigenstates. Experiments have shown that owing to anti-crossing and similar radiation rates, graphene-like resonance of inhomogeneously strained photonic eigenstates can generate pseudomagnetic field, bandgaps and Landau levels, while dissimilar rates induce non-Hermicity. Here, we showed experimentally higher-order supersymmetry and quantum phase transitions by resonance between similar one dimensional lattices. The lattices consisted of inhomgeneously strain-like phases of triangular solitons. The resonance created two dimensional inhomogeneously deformed photonic graphene. All parent eigenstates are annihilated. Where eigenstates of mildly strained solitons are annihilated with similar (power law) rates through one tail only and generated Hermitianally bounded eigenstates. The strongly strained solitons, positive defects are annihilated exponentially through both tails with dissimilar rates. Which bounded eig...
Barclay, Matthew S.; Quincy, Timothy J.; Caricato, Marco; Elles, Christopher G.
2017-06-01
Resonance-enhanced Femtosecond Stimulated Raman Spectroscopy (FSRS) is an ultrafast experimental method that allows for the study of excited-state structural behaviors, as well as the characterization of higher electronically excited states accessible through the resonant conditions of the observed vibrations. However, interpretation of the experiment is difficult without an accurate vibrational assignment of the resonance-enhanced spectra. We therefore utilize simulations of off-resonant excited-state Raman spectra, in which we employ a numerical derivative of the analytical excited-state polarizabilities along the normal mode displacements, in order to identify and interpret the resonance-enhanced vibrations observed in experiment. We present results for a benchmark series of conjugated organic thiophene derivatives, wherein we have computed the off-resonant excited-state Raman spectra for each molecule and matched it with its resonance-enhanced experimental spectrum. This comparison allows us to successfully identify the vibrational displacements of the observed FSRS bands, as well as validate the accuracy of the theoretical results through an experimental benchmark. The agreement between the experimental and computed results demonstrates that we are able to predict qualitatively accurate excited-state Raman spectra for these conjugated thiophenes, allowing for a more thorough interpretation of excited-state Raman signals at relatively low computational cost.
Suppression of the weakly-bound excited Υ states in HI collisions
2011-01-01
CMS was able to observe for the first time this phenomenon by comparing last year’s HI collisions at 2.76 TeV/nucleon with the pp collisions that took place at the same energy earlier this year. For more, visit: http://bit.ly/Y-melting
Choudhari, Tarun; Deo, Nivedita
2017-01-01
A superconductor-topological insulator-superconductor (S/TI/S) junction having normal region at angle θ is studied theoretically to investigate the junction angle dependency of the Andreev reflection and the formation of the Andreev bound states in the step and planar S/TI/S structures. It is found that the Andreev reflection becomes θ dependent only in the presence of the potential barrier at the TI/S interface. In particular, the step and planar TI/S junction have totally different conductive behavior with bias voltage and potential barrier in the regime of retro and specular Andreev reflection. Interestingly, we find that the elliptical cross section of Dirac cone, an important feature of topological insulator with step surface defect, affects the Fabry-Perot resonance of the Andreev reflection induced Andreev bound states (which become Majorana zero energy states at low chemical potential) in the step S/TI/S structure. Unlike the usual planar S/TI/S structures, we find these ellipticity affected Andreev bound states lead to non-monotonic Josephson super-current in the step S/TI/S structure whose non-monotonicity can be controlled with the use of the potential barrier, which may find applications in nanoelectronics.
High-energy excited states in {sup 98}Cd
Energy Technology Data Exchange (ETDEWEB)
Blazhev, A; Braun, N; Jolie, J [Universitaet zu Koeln, Cologne (Germany); Grawe, H; Boutachkov, P; Gorska, M; Pietri, S; Domingo-Pardo, C; Kojouharov, I; Caceres, L; Engert, T; Farinon, F; Gerl, J; Goel, N [GSI, Darmstadt (Germany); Singh, B S Nara; Brock, T; Wadsworth, R [University of York, York (United Kingdom); Liu, Zh [University of Edinburgh, Edinburgh (United Kingdom); Nowacki, F [IPHC, Strasbourg (France); Grebosz, J, E-mail: a.blazhev@ikp.uni-koeln.d [IFJ PAN, Krakow (Poland)
2010-01-01
In {sup 98}Cd a new high-energy isomeric {gamma}-ray transition was identified, which confirms previous spin-parity assignments and enables for the first time the measurement of the E2 and E4 strength for the two decay branches of the isomer. Preliminary results on the {sup 98}Cd high-excitation level scheme are presented. A comparison to shell-model calculations as well as implications for the nuclear structure around {sup 100}Sn are discussed.
Spectrum of Andreev bound states in Josephson junctions with a ferromagnetic insulator
Energy Technology Data Exchange (ETDEWEB)
Kawabata, Shiro, E-mail: s-kawabata@aist.go.jp [Nanosystem Research Institute (NRI), National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan); CREST, Japan Science and Technology Corporation (JST), Kawaguchi, Saitama 332-0012 (Japan); Tanaka, Yukio [Department of Applied Physics, Nagoya University, Nagoya 464-8603 (Japan); Golubov, Alexander A. [Faculty of Science and Technology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); Vasenko, Andrey S. [Institut Laue-Langevin, 6 rue Jules Horowitz, BP 156, 38042 Grenoble (France); Asano, Yasuhiro [Department of Applied Physics, Hokkaido University, Sapporo 060-8628 (Japan)
2012-10-15
Ferromagnetic-insulator (FI) based Josephson junctions are promising candidates for a coherent superconducting quantum bit as well as a classical superconducting logic circuit. Recently the appearance of an intriguing atomic-scale 0-{pi} transition has been theoretically predicted. In order to uncover the mechanism of this phenomena, we numerically calculate the spectrum of Andreev bound states in a FI barrier by diagonalizing the Bogoliubov-de Gennes equation. We show that Andreev spectrum drastically depends on the parity of the FI-layer number L and accordingly the {pi}(0) state is always more stable than the 0 ({pi}) state if L is odd (even).
Hydrogen-related excitons and their excited-state transitions in ZnO
Heinhold, R.; Neiman, A.; Kennedy, J. V.; Markwitz, A.; Reeves, R. J.; Allen, M. W.
2017-02-01
The role of hydrogen in the photoluminescence (PL) of ZnO was investigated using four different types of bulk ZnO single crystal, with varying concentrations of unintentional hydrogen donor and Group I acceptor impurities. Photoluminescence spectra were measured at 3 K, with emission energies determined to ±50 μeV, before and after separate annealing in O2, N2, and H2 atmospheres. Using this approach, several new hydrogen-related neutral-donor-bound excitons, and their corresponding B exciton, ionized donor, and two electron satellite (TES) excited state transitions were identified and their properties further investigated using hydrogen and deuterium ion implantation. The commonly observed I4 (3.36272 eV) emission due to excitons bound to multicoordinated hydrogen inside an oxygen vacancy (HO), that is present in most ZnO material, was noticeably absent in hydrothermally grown (HT) ZnO and instead was replaced by a doublet of two closely lying recombination lines I4 b ,c (3.36219, 3.36237 eV) due to a hydrogen-related donor with a binding energy (ED) of 47.7 meV. A new and usually dominant recombination line I6 -H (3.36085 eV) due to a different hydrogen-related defect complex with an ED of 49.5 meV was also identified in HT ZnO. Here, I4 b ,c and I6 -H were stable up to approximately 400 and 600 °C, respectively, indicating that they are likely to contribute to the unintentional n -type conductivity of ZnO. Another doublet I5 (3.36137, 3.36148 eV) was identified in hydrogenated HT ZnO single crystals with low Li concentrations, and this was associated with a defect complex with an ED of 49.1 meV. A broad near band edge (NBE) emission centered at 3.366 eV was associated with excitons bound to subsurface hydrogen. We further demonstrate that hydrogen incorporates on different lattice sites for different annealing conditions and show that the new features I4 b ,c, I6 -H, and I5 most likely originate from the lithium-hydrogen defect complexes L iZn-HO , A l
DEFF Research Database (Denmark)
Shelby, Megan L.; Lestrange, Patrick J.; Jackson, Nicholas E.
2016-01-01
and nuclear structure for critical excited electronic states in the relaxation pathway characterize the dependence of the complex's geometry on the electron occupation of the 3d orbitals. Calculated XANES transitions for these excited states assign a short-lived transient signal to the spectroscopic signature...... of the Ni(I) species, resulting from intramolecular charge transfer on a time scale that has eluded previous synchrotron studies. These combined results enable us to examine the excited state structural dynamics of NiTMP prior to thermal relaxation and to capture intermediates of potential photocatalytic...
Light-Front Hamiltonian Approach to the Bound-State Problem in Quantum Electrodynamics
Jones, Billy D.
1997-10-01
Why is the study of the Lamb shift in hydrogen, which at the level of detail found in this paper was largely completed by Bethe in 1947, of any real interest today? While completing such a calculation using new techniques may be very interesting for formal and academic reasons, our primary motivation is to lay groundwork for precision bound-state calculations in QCD. The Lamb shift provides an excellent pedagogical tool for illustrating light-front Hamiltonian techniques, which are not widely known; but more importantly it presents three of the central dynamical and computational problems that we must face to make these techniques useful for solving QCD: How does a constituent picture emerge in a gauge field theory? How do bound-state energy scales emerge non-perturbatively? How does rotational symmetry emerge in a non-perturbative light-front calculation?
Robustness of Majorana bound states in the short-junction limit
Sticlet, Doru; Nijholt, Bas; Akhmerov, Anton
2017-03-01
We study the effects of strong coupling between a superconductor and a semiconductor nanowire on the creation of the Majorana bound states, when the quasiparticle dwell time in the normal part of the nanowire is much shorter than the inverse superconducting gap. This "short-junction" limit is relevant for the recent experiments using the epitaxially grown aluminum characterized by a transparent interface with the semiconductor and a small superconducting gap. We find that the small superconducting gap does not have a strong detrimental effect on the Majorana properties. Specifically, both the critical magnetic field required for creating a topological phase and the size of the Majorana bound states are independent of the superconducting gap. The critical magnetic field scales with the wire cross section, while the relative importance of the orbital and Zeeman effects of the magnetic field is controlled by the material parameters only: g factor, effective electron mass, and the semiconductor-superconductor interface transparency.
Bound-state field-theory approach to proton-structure effects in muonic hydrogen
Mohr, Peter J.; Griffith, J.; Sapirstein, J.
2013-05-01
A bound-state field-theory approach to muonic hydrogen is set up using a variant of the Furry representation in which the lowest-order Hamiltonian describes a muon in the presence of a point Coulomb field, but the origin of the binding field is taken to be three charged quarks in the proton, which are modeled as Dirac particles that move freely within a spherical well. Bound-state field-theory techniques are used to evaluate one- and two-photon effects. Particular attention is paid to two-photon-exchange diagrams, which include the effect of proton polarizability. In addition, the modification of the electromagnetic self energy of the proton by the electric field of the muon is examined. Finally, the model is used to carry out a calculation of the static electric polarizability of the proton.
Lower Bounds on the Capacity of the Relay Channel with States at the Source
Directory of Open Access Journals (Sweden)
Abdellatif Zaidi
2009-01-01
Full Text Available We consider a state-dependent three-terminal full-duplex relay channel with the channel states noncausally available at only the source, that is, neither at the relay nor at the destination. This model has application to cooperation over certain wireless channels with asymmetric cognition capabilities and cognitive interference relay channels. We establish lower bounds on the channel capacity for both discrete memoryless (DM and Gaussian cases. For the DM case, the coding scheme for the lower bound uses techniques of rate-splitting at the source, decode-and-forward (DF relaying, and a Gel'fand-Pinsker-like binning scheme. In this coding scheme, the relay decodes only partially the information sent by the source. Due to the rate-splitting, this lower bound is better than the one obtained by assuming that the relay decodes all the information from the source, that is, full-DF. For the Gaussian case, we consider channel models in which each of the relay node and the destination node experiences on its link an additive Gaussian outside interference. We first focus on the case in which the links to the relay and to the destination are corrupted by the same interference; and then we focus on the case of independent interferences. We also discuss a model with correlated interferences. For each of the first two models, we establish a lower bound on the channel capacity. The coding schemes for the lower bounds use techniques of dirty paper coding or carbon copying onto dirty paper, interference reduction at the source and decode-and-forward relaying. The results reveal that, by opposition to carbon copying onto dirty paper and its root Costa's initial dirty paper coding (DPC, it may be beneficial in our setup that the informed source uses a part of its power to partially cancel the effect of the interference so that the uninformed relay benefits from this cancellation, and so the source benefits in turn.
Size effect of water cluster on the excited-state proton transfer in aqueous solvent
Liu, Yu-Hui; Chu, Tian-Shu
2011-03-01
Time-dependent density functional theory (TDDFT) was used to investigate the excited-state proton transfer (ESPT) dynamics of 6-hydroxyquinolinium (6HQc) in aqueous solvent, resulting in the excited zwitterionic form (6HQz). The optimized excited-state energy profiles of 6HQc:(H 2O) n complexes have been calculated along the phenolic O sbnd H bond to simulate the minimum energy pathway (MEP) in the excited state. The results suggested that the threshold of the size of the water cluster is 3 for the excited-state proton transfer of 6HQc in aqueous solvent, since the conformation of the stable hydrated proton requires proton transferring to the second or deeper shell of water solvent. Moreover, the stability of the hydrated proton can be improved significantly by adding one more H 2O molecule to form an Eigen cation in the excited-state 6HQz:H 9O 4+. The effect of the size of water cluster on the proton transfer is investigated theoretically in the excited state for the first time.
Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green's Functions Theory.
Baumeier, Björn; Andrienko, Denis; Ma, Yuchen; Rohlfing, Michael
2012-03-13
Excited states of dicyanovinyl-substituted oligothiophenes are studied using many-body Green's functions theory within the GW approximation and the Bethe-Salpeter equation. By varying the number of oligomer repeat units, we investigate the effects of resonant-antiresonant transition coupling, dynamical screening, and molecular conformations on calculated excitations. We find that the full dynamically screened Bethe-Salpeter equation yields absorption and emission energies in good agreement with experimental data. The effect of resonant-antiresonant coupling on the first singlet π → π* excitation monotonically decreases with increasing size of the molecule, while dynamical screening effects uniformly lower the excitation energies.
Excited-state entanglement and thermal mutual information in random spin chains
Huang, Yichen; Moore, Joel E.
2014-12-01
Entanglement properties of excited eigenstates (or of thermal mixed states) are difficult to study with conventional analytical methods. We approach this problem for random spin chains using a recently developed real-space renormalization group technique for excited states ("RSRG-X"). For the random XX and quantum Ising chains, which have logarithmic divergences in the entanglement entropy of their (infinite-randomness) critical ground states, we show that the entanglement entropy of excited eigenstates retains a logarithmic divergence while the mutual information of thermal mixed states does not. However, in the XX case the coefficient of the logarithmic divergence extends from the universal ground-state value to a universal interval due to the degeneracy of excited eigenstates. These models are noninteracting in the sense of having free-fermion representations, allowing strong numerical checks of our analytical predictions.
Electroproduction of strangeness on (Lambda)H-3,4 bound states on helium
Energy Technology Data Exchange (ETDEWEB)
F. Dohrmann; D. Abbott; A. Ahmidouch; P. Ambrozewicz; C. S. Armstrong; J. Arrington; R. Asaturyan; K. Assamagan; S. Avery; K. Bailey; S. Beedoe; H. Bitao; H. Breuer; D. S. Brown; R. Carlini; J. Cha; N. Chant; E. Christy; A. Cochran; L. Cole; G. Collins; C. Cothran; J. Crowder; W. J. Cummings; S. Danagoulian; F. Duncan; J. Dunne; D. Dutta; T. Eden; M. Elaasar; R. Ent; L. Ewell; H. Fenker; H. T. Fortune; Y. Fujii; L. Gan; H. Gao; K. Garrow; D. F. Geesaman; P. Gueye; K. Gustafsson; K. Hafidi; J. O. Hansen; W. Hinton; H. E. Jackson; H. Juengst; C. Keppel; A. Klein; D. Koltenuk; Y. Liang; J. H. Liu; A. Lung; D. Mack; R. Madey; P. Markowitz; C. J. Martoff; D. Meekins; J. Mitchell; T. Miyoshi; H. Mkrtchyan; R. Mohring; S. K. Mtingwa; B. Mueller; T. G. O& #x27; Neill; G. Niculescu; I. Niculescu; D. Potterveld; J. W. Price; B. A. Raue; P. E. Reimer; J. Reinhold;
2005-05-01
The A(e,eK+)X reaction has been investigated at Jefferson Laboratory. Data were taken for Q{sup 2} approx. 0.35 GeV{sup 2} at a beam energy of 3.245 GeV for 1H,3He and 4He targets. Evidence for Lambda-hypernuclear bound states is seen for 3,4He targets. This is the first time that the electroproduction of these hypernuclei has been observed.
Possible evidence for narrow bound states related to the $p\\overline{p}$ system
Pavlopoulos, P; Blüm, P; Fransson, K; Guigas, R; Hassler, N; Izycki, M; Koch, H; Nilsson, A; Poth, H; Suffert, Martin; Towscher, L; Zioutas, Konstantin
1978-01-01
A search for mesonic structure in the pp system below threshold is reported. Bound states are observed for the first time by observing gamma -rays accompanying the annihilation of stopped p in liquid hydrogen. A novel NaI handling technique is reported. Three narrow structures are observed related to the pp system at 183, 216 and 420 MeV, with confidence levels of 1%, 2.5% and 1.8% respectively. (47 refs).
Dissecting zero modes and bound states on BPS vortices in Ginzburg-Landau superconductors
Energy Technology Data Exchange (ETDEWEB)
Izquierdo, A. Alonso [Departamento de Matematica Aplicada, Universidad de Salamanca,Facultad de Ciencias Agrarias y Ambientales,Av. Filiberto Villalobos 119, E-37008 Salamanca (Spain); Fuertes, W. Garcia [Departamento de Fisica, Universidad de Oviedo, Facultad de Ciencias,Calle Calvo Sotelo s/n, E-33007 Oviedo (Spain); Guilarte, J. Mateos [Departamento de Fisica Fundamental, Universidad de Salamanca, Facultad de Ciencias,Plaza de la Merced, E-37008 Salamanca (Spain)
2016-05-12
In this paper the zero modes of fluctuation of cylindrically symmetric self-dual vortices are analyzed and described in full detail. These BPS topological defects arise at the critical point between Type II and Type I superconductors, or, equivalently, when the masses of the Higgs particle and the vector boson in the Abelian Higgs model are equal. In addition, novel bound states of Higss and vector bosons trapped by the self-dual vortices at their core are found and investigated.
Ultraheavy Yukawa-bound states of fourth-generation at Large ...
Indian Academy of Sciences (India)
2012-10-05
Oct 5, 2012 ... Fourth-generation; Yukawa-bound states; Large Hadron Collider phenomenology. PACS Nos 14.65.Jk; 11.10.St; 13.85.Rm; 13.25.Jx. 1. Introduction. The fourth-generation (4G), if exists, can play a crucial role in electroweak symmetry breaking [1] and baryon asymmetry of the Universe [2] due to their strong ...
Viscous dispersion effects on bound-state formation in falling liquid films
Pradas, Marc; Tseluiko, Dmitri; Kalliadasis, Serafim
2010-11-01
We examine the influence of viscous dispersion on the interaction of two-dimensional solitary pulses in falling liquid films at moderate Reynolds number. We make use of an averaged model that includes second-order viscous effects in the long-wave expansion. These effects play a dispersive role affecting primarily the shape of the capillary ripples in front of the solitary pulses. We show that different physical parameters, such as surface tension and viscosity, play a crucial role in the interaction between pulses giving rise eventually to the formation of bound states consisting of two or more pulses separated by well-defined distances and travelling at the same velocity. By developing a coherent-structures theory that assumes weak interaction between the pulses, we are able to theoretically predict the pulse-separation distances for which bound states are formed. It is shown that viscous dispersion significantly affects the distances at which bound states are observed. In all cases, there is very good agreement between the theory and computations of the fully nonlinear system.
Energy Technology Data Exchange (ETDEWEB)
Shelby, Megan L. [Chemical; Department; Lestrange, Patrick J. [Department; Jackson, Nicholas E. [Department; Haldrup, Kristoffer [Physics; Mara, Michael W. [Chemical; Department; Stickrath, Andrew B. [Chemical; Zhu, Diling [LCLS, SLAC National Laboratory, Menlo Park, California 94025, United States; Lemke, Henrik T. [LCLS, SLAC National Laboratory, Menlo Park, California 94025, United States; Chollet, Matthieu [LCLS, SLAC National Laboratory, Menlo Park, California 94025, United States; Hoffman, Brian M. [Department; Li, Xiaosong [Department; Chen, Lin X. [Chemical; Department
2016-07-06
Photoexcited Nickel(II) tetramesitylporphyrin (NiTMP), like many open-shell metalloporphyrins, relaxes rapidly through multiple electronic states following an initial porphyrin-based excitation, some involving metal centered electronic configuration changes that could be harnessed catalytically before excited state relaxation. While a NiTMP excited state present at 100 ps was previously identified by X-ray transient absorption (XTA) spectroscopy at a synchrotron source as a relaxed (d,d) state, the lowest energy excited state (J. Am. Chem. Soc., 2007, 129, 9616 and Chem. Sci., 2010, 1, 642), structural dynamics before thermalization were not resolved due to the similar to 100 ps duration of the available X-ray probe pulse. Using the femtosecond (fs) X-ray pulses of the Linac Coherent Light Source (LCLS), the Ni center electronic configuration from the initial excited state to the relaxed (d,d) state has been obtained via ultrafast Ni K-edge XANES (X-ray absorption near edge structure) on a time scale from hundreds of femtoseconds to 100 ps. This enabled the identification of a short-lived Ni(I) species aided by time-dependent density functional theory (TDDFT) methods. Computed electronic and nuclear structure for critical excited electronic states in the relaxation pathway characterize the dependence of the complex's geometry on the electron occupation of the 3d orbitals. Calculated XANES transitions for these excited states assign a short-lived transient signal to the spectroscopic signature of the Ni(I) species, resulting from intramolecular charge transfer on a time scale that has eluded previous synchrotron studies. These combined results enable us to examine the excited state structural dynamics of NiTMP prior to thermal relaxation and to capture intermediates of potential photocatalytic significance.
Energy Technology Data Exchange (ETDEWEB)
Johnson, Matthew P.; Zia, Ahmad [School of Biological and Chemical Sciences, Queen Mary University of London, Mile End Road, London E1 4NS (United Kingdom); Horton, Peter [Department of Molecular Biology and Biotechnology, University of Sheffield, Firth Court, Western Bank, Sheffield S10 2TN (United Kingdom); Ruban, Alexander V., E-mail: a.ruban@qmul.ac.uk [School of Biological and Chemical Sciences, Queen Mary University of London, Mile End Road, London E1 4NS (United Kingdom)
2010-07-19
Xanthophyll excited states have been implicated by transient absorption and two-photon excitation studies in playing a key role in the regulation of photosynthetic light harvesting via photoprotective energy dissipation. For any proposed quenching mechanism to be effective it must reduce the chlorophyll excited state lifetime from 2 ns to {approx}0.5-0.4 ns. In the presented study the effect of xanthophyll composition on the chlorophyll excited state lifetime in Arabidopsis leaves in the light harvesting (F{sub m}) and photoprotective (NPQ) states was determined. The data was compared to the chlorophyll excited state lifetime of native isolated LHCII and CP26 in detergent micelles with varying xanthophyll composition. It was found that although the differences in xanthophyll composition between LHC complexes from various Arabidopsis mutants were sufficient to explain the varying F{sub m} lifetime (and varying PSII efficiency), they were not of a sufficient scale to fully explain the observed differences in the NPQ lifetimes. Only when the LHC complexes were exposed to a low detergent/low pH media, a condition known to mimic the conformational state of LHCII associated with NPQ in vivo, were variations in excited state lifetime large enough to explain the differences observed in leaves. Furthermore, the data reveal that the replacement of lutein by either zeaxanthin or violaxanthin in the internal xanthophyll binding sites of LHCII and CP26 reduces the efficiency of energy dissipation in the photoprotective state in leaves and isolated complexes.
Kapelle, Sabine; Rettig, Wolfgang; Lapouyade, René
2002-07-01
Low temperature dual fluorescence of several derivatives of 4-aminodiphenylamine is investigated quantitatively. A strong thermochromic and solvatochromic redshift is indicative of the high dipole moment of the CT state emitting at long wavelength. The combination of steady state and time-resolved data allowed the calculation of the excited-state equilibrium. The absence of CT-risetimes in diethyl ether and their presence in butyronitrile points to the complication by additional ground state conformational equilibria. Both ground and excited state equilibria depend on solvent polarity and temperature. High solvent polarity favours one of the ground state conformers.
Spin-state transition in LaCoO3: direct neutron spectroscopic evidence of excited magnetic states.
Podlesnyak, A; Streule, S; Mesot, J; Medarde, M; Pomjakushina, E; Conder, K; Tanaka, A; Haverkort, M W; Khomskii, D I
2006-12-15
A gradual spin-state transition occurs in LaCoO3 around T approximately 80-120 K, whose detailed nature remains controversial. We studied this transition by means of inelastic neutron scattering and found that with increasing temperature an excitation at approximately 0.6 meV appears, whose intensity increases with temperature, following the bulk magnetization. Within a model including crystal-field interaction and spin-orbit coupling, we interpret this excitation as originating from a transition between thermally excited states located about 120 K above the ground state. We further discuss the nature of the magnetic excited state in terms of intermediate-spin (t(2g)(5)e(g)(1), S=1) versus high-spin (t(2g)(4)e(g)(2), S=2) states. Since the g factor obtained from the field dependence of the inelastic neutron scattering is g approximately 3, the second interpretation is definitely favored.
Interception of excited vibrational quantum states by O2 in atmospheric association reactions.
Glowacki, David R; Lockhart, James; Blitz, Mark A; Klippenstein, Stephen J; Pilling, Michael J; Robertson, Struan H; Seakins, Paul W
2012-08-31
Bimolecular reactions in Earth's atmosphere are generally assumed to proceed between reactants whose internal quantum states are fully thermally relaxed. Here, we highlight a dramatic role for vibrationally excited bimolecular reactants in the oxidation of acetylene. The reaction proceeds by preliminary adduct formation between the alkyne and OH radical, with subsequent O(2) addition. Using a detailed theoretical model, we show that the product-branching ratio is determined by the excited vibrational quantum-state distribution of the adduct at the moment it reacts with O(2). Experimentally, we found that under the simulated atmospheric conditions O(2) intercepts ~25% of the excited adducts before their vibrational quantum states have fully relaxed. Analogous interception of excited-state radicals by O(2) is likely common to a range of atmospheric reactions that proceed through peroxy complexes.
National Research Council Canada - National Science Library
Luis Manuel Frutos; Tadeusz Andruniów; Fabrizio Santoro; Nicolas Ferré; Massimo Olivucci
2007-01-01
...). Here, we use a scaled quantum mechanics/molecular mechanics potential that reproduces the isomerization path determined with multiconfigurational perturbation theory to follow the excited-state evolution of bovine Rh...
Gamow shell-model description of weakly bound and unbound nuclear states
Energy Technology Data Exchange (ETDEWEB)
Michel, N.; Nazarewicz, W. [Department of Physics and Astronomy, University of Tennessee, Knoxville, Tennessee 37996 (United States); Ploszajczak, M.; Rotureau, J. [Grand Accelerateur National d' Ions Lourds (GANIL), CEA/DSM- NRS/IN2P3, BP 55027, F-14076 Caen Cedex 05 (France)
2004-12-01
Recently, the shell model in the complex k-plane (the so-called Gamow Shell Model) has been formulated using a complex Berggren ensemble representing bound single-particle states, single-particle resonances, and non-resonant continuum states. In this framework, we shall discuss binding energies and energy spectra of neutron-rich helium and lithium isotopes. The single-particle basis used is that of the Hartree-Fock potential generated self-consistently by the finite-range residual interaction. (Author) 21 refs., 5 tabs., 2 figs.
Bound states in a model of interaction of Dirac field with material plane
Directory of Open Access Journals (Sweden)
Pismak Yu. M.
2016-01-01
Full Text Available In the framework of the Symanzik approach model of the interaction of the Dirac spinor field with the material plane in the 3 + 1-dimensional space is constructed. The model contains eight real parameters characterizing the properties of the material plane. The general solution of the Euler-Lagrange equations of the model and dispersion equations for bound states are analyzed. It is shown that there is a choice of parameters of the model in which the connected states are characterized by dispersion law of a mass-less particle moving along the material plane with the dimensionless Fermi velocity not exceeding one.
Klein-Gordon lower bound to the semirelativistic ground-state energy
Energy Technology Data Exchange (ETDEWEB)
Hall, Richard L., E-mail: rhall@mathstat.concordia.c [Department of Mathematics and Statistics, Concordia University, 1455 de Maisonneuve Boulevard West, Montreal, Quebec, H3G 1M8 (Canada); Lucha, Wolfgang, E-mail: wolfgang.lucha@oeaw.ac.a [Institute for High Energy Physics, Austrian Academy of Sciences, Nikolsdorfergasse 18, A-1050 Vienna (Austria)
2010-04-19
For the class of attractive potentials V(r)<=0 which vanish at infinity, we prove that the ground-state energy E of the semirelativistic Hamiltonian H=sq root(m{sup 2}+p{sup 2})+V(r) is bounded below by the ground-state energy e of the corresponding Klein-Gordon problem (p{sup 2}+m{sup 2})phi=(V(r)-e){sup 2}phi. Detailed results are presented for the exponential and Woods-Saxon potentials.
Filatov, Michael; Martínez, Todd J.; Kim, Kwang S.
2017-08-01
An extended variant of the spin-restricted ensemble-referenced Kohn-Sham (REKS) method, the REKS(4,4) method, designed to describe the ground electronic states of strongly multireference systems is modified to enable calculation of excited states within the time-independent variational formalism. The new method, the state-interaction state-averaged REKS(4,4), i.e., SI-SA-REKS(4,4), is capable of describing several excited states of a molecule involving double bond cleavage, polyradical character, or multiple chromophoric units. We demonstrate that the new method correctly describes the ground and the lowest singlet excited states of a molecule (ethylene) undergoing double bond cleavage. The applicability of the new method for excitonic states is illustrated with π stacked ethylene and tetracene dimers. We conclude that the new method can describe a wide range of multireference phenomena.
Nonaxial shapes of even–even lantanide and actinide nuclei in excited collective states
Energy Technology Data Exchange (ETDEWEB)
Nadirbekov, M. S., E-mail: nodirbekov@inp.uz; Bozarov, O. A. [Uzbek Academy of Sciences, Institute of Nuclear Physics (Uzbekistan)
2016-07-15
Quadrupole-type excited states of even–even nuclei are studied on the basis of arbitrary-triaxiality model. It is shown that the inclusion of high-order terms in the expansion of the rotational-energy operator in the variable γ improves substantially agreement between our theoretical results and respective experimental data. The proposed model makes it possible to explain the intricate character of the spectrum of excited states of even–even lanthanide and actinide nuclei.
OPTIMIZATION OF A BOXCAR INTEGRATOR AVERAGER SYSTEM FOR EXCITED-STATE LIFETIME MEASUREMENTS
NOVO, JBM; PESSINE, FBT
1992-01-01
The instrumental distortions due to adjustable parameters of the SR250 boxcar integrator/averager system and a pulsed-laser luminescence spectrometer on the excited-state lifetime decay waveforms were investigated. A theoretical model which takes into account the exponential moving average for this instrument and also RC distortion on the time-dependent luminescence signal is presented. An analytical expression relating the sample's excited-state lifetime and the adjustable instrumental param...
Influence of excited states on the energy loss of fast ions in a hydrogen plasma
Energy Technology Data Exchange (ETDEWEB)
Kaercher, B. (Max-Planck-Institut fuer Quantenoptik, D-8046 Garching, Germany (DE)); Peter, T. (Max-Planck-Institut fuer Chemie, D-6500 Mainz, Germany (DE))
1991-04-01
Stopping power calculations of fast ions penetrating a hydrogen plasma target in local thermodynamic equilibrium at arbitrary temperatures are performed. Excited state contributions to the energy loss are included in the framework of the Bethe formalism. Average ionization potentials for the excited ions are given in a quasiclassical approximation. It is shown that the net effect is an enhancement of the stopping power compared to the energy loss when assuming all atoms to be in their ground state.
Sum rule analysis of vector and axial-vector spectral functions with excited states in vacuum
Hohler, Paul M.; Rapp, Ralf
2012-01-01
We simultaneously analyze vector and axial-vector spectral functions in vacuum using hadronic models constrained by experimental data and the requirement that Weinberg-type sum rules are satisfied. Upon explicit inclusion of an excited vector state, viz. rho', and the requirement that the perturbative continua are degenerate in vector and axial-vector channels, we deduce the existence of an excited axial-vector resonance state, a1', in order that the Weinberg sum rules are satisfied. The resu...
Kaposi, A D; Vanderkooi, J. M.
1992-01-01
The vibrational frequencies of the singlet excited state of Mg-substituted myoglobin and relative absorption probabilities were determined by fluorescence line-narrowing spectroscopy. These spectra contain information on the structure of the excited state species, and the availability of vibrationally resolved spectra from excited state biomolecules should aid in elucidating their structure and reactivity.
Non-orthogonal configuration interaction for the calculation of multielectron excited states
Energy Technology Data Exchange (ETDEWEB)
Sundstrom, Eric J., E-mail: eric.jon.sundstrom@berkeley.edu; Head-Gordon, Martin [Department of Chemistry, University of California Berkeley, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
2014-03-21
We apply Non-orthogonal Configuration Interaction (NOCI) to molecular systems where multielectron excitations, in this case double excitations, play a substantial role: the linear polyenes and β-carotene. We demonstrate that NOCI when applied to systems with extended conjugation, provides a qualitatively correct wavefunction at a fraction of the cost of many other multireference treatments. We also present a new extension to this method allowing for purification of higher-order spin states by utilizing Generalized Hartree-Fock Slater determinants and the details for computing 〈S{sup 2}〉 for the ground and excited states.
Excited state evolution towards ligand loss and ligand chelation at group 6 metal carbonyl centres.
Manton, Jennifer C; Amirjalayer, Saeed; Coleman, Anthony C; McMahon, Suzanne; Harvey, Emma C; Greetham, Gregory M; Clark, Ian P; Buma, Wybren Jan; Woutersen, Sander; Pryce, Mary T; Long, Conor
2014-12-21
The photochemistry and photophysics of three model "half-sandwich" complexes (η(6)-benzophenone)Cr(CO)3, (η(6)-styrene)Cr(CO)3, and (η(6)-allylbenzene)Cr(CO)3 were investigated using pico-second time-resolved infrared spectroscopy and time-dependent density functional theory methods. The (η(6)-benzophenone)Cr(CO)3 complex was studied using two excitation wavelengths (470 and 320 nm) while the remaining complexes were irradiated using 400 nm light. Two independent excited states were detected spectroscopically for each complex, one an unreactive excited state of metal-to-arene charge-transfer character and the other with metal-to-carbonyl charge transfer character. This second excited state leads to an arrested release of CO on the pico-second time-scale. Low-energy excitation (470 nm) of (η(6)-benzophenone)Cr(CO)3 populated only the unreactive excited state which simply relaxes to the parent complex. Higher energy irradiation (320 nm) induced CO-loss. Irradiation of (η(6)-styrene)Cr(CO)3, or (η(6)-allylbenzene)Cr(CO)3 at 400 nm provided evidence for the simultaneous population of both the reactive and unreactive excited states. The efficiency at which the unreactive excited state is populated depends on the degree of conjugation of the substituent with the arene π-system and this affects the efficiency of the CO-loss process. The quantum yield of CO-loss is 0.50 for (η(6)-allylbenzene)Cr(CO)3 and 0.43 for (η(6)-styrene)Cr(CO)3. These studies provide evidence for the existence of two photophysical routes to CO loss, a minor ultrafast route and an arrested mechanism involving the intermediate population of a reactive excited state. This reactive excited state either relaxes to reform the parent species or eject CO. Thus the quantum yield of the CO-loss is strongly dependent on the excitation wavelength. Time-dependent density functional theory calculations confirm that the state responsible for ultrafast CO-loss has significant metal-centred character while
Directory of Open Access Journals (Sweden)
Sakai S.
2013-03-01
Full Text Available Vibrational dynamics of dark excited states in carotenoids have been investigated using tunable Raman pump pulses. The S1 state has same vibrational dynamics in light-harvesting complex (LH1 and solution. The S* state in LH1 has similar vibrational modes with the triplet state of carotenoid. However, the so-called S* state in solution does not have the modes and is concluded to be different from the S* state in LH1.
Photochemistry of excited-state species in natural waters: a role for particulate organic matter.
Cottrell, Barbara A; Timko, Stephen A; Devera, Lianne; Robinson, Alice K; Gonsior, Michael; Vizenor, Ashley E; Simpson, André J; Cooper, William J
2013-09-15
Laser flash photolysis (LFP) was used to characterize a triplet excited state species isolated from Black River and San Joaquin wetlands particulate organic matter (POM). The solubilized organic matter, isolated from POM by pH-independent diffusion in distilled water, was named PdOM. UV-visible absorption spectroscopy, excitation-emission matrix spectroscopy (EEMs), and (1)H NMR were used to characterize the PdOM. While LFP of dissolved organic matter (DOM) is known to generate the solvated electron, LFP of the PdOM transient in argon-, air-, and nitrous oxide-saturated solutions indicated that this was a triplet excited state species ((3)PdOM*). The lifetime and the reactivity of (3)PdOM* with sorbic acid, a triplet state quencher, were compared with that of the triplet excited state of benzophenone, a DOM proxy. A second excited state species (designated DOM*), with a longer lifetime, was reported in a number of previous studies but not characterized. The lifetime of DOM*, measured for seventeen organic matter isolates, lignin, tannic acid, and three wetlands plant extracts, was shown to differentiate allochthonous from autochthonous DOM. (3)POM* and DOM* were also observed in lake water and a constructed wetlands' water. Aqueous extracts of fresh and aged plant material from the same wetland were shown to be one source of these excited state species. This study provides evidence of a role for POM in the photochemistry of natural and constructed wetland waters. Copyright © 2013 Elsevier Ltd. All rights reserved.
Bound and continuum states of molecular anions C{sub 2}H{sup -} and C{sub 3}N{sup -}
Energy Technology Data Exchange (ETDEWEB)
Harrison, Stephen; Tennyson, Jonathan, E-mail: j.tennyson@ucl.ac.uk [Department of Physics and Astronomy, University College London, Gower St, London WC1E 6BT (United Kingdom)
2011-02-28
Recently a number of molecular anions, closed-shell linear carbon chains of the form C{sub n}H{sup -} and C{sub n}N{sup -}, have been detected in space. The molecules C{sub 2}H{sup -} and C{sub 3}N{sup -} are investigated by using the R-matrix method to consider electron scattering from the corresponding neutral targets. Initial target calculations are conducted and refined in order to produce target state characteristics similar to the experimental data. A number of different scattering models are tested including static exchange and close-coupling models, and the use of Hartree-Fock or natural orbitals in the close-coupling calculations. The calculations concentrate on bound and resonances states for the anions as well as eigenphase sums, elastic cross-sections and electronic excitation cross-sections for electron collisions with the neutral. It is found that electronic resonances are all too high in energy to be important for anion formation in the interstellar medium. However, C{sub 3}N{sup -}, unlike C{sub 2}H{sup -}, supports a number of very weakly bound excited states, which may well provide the route to electron attachment for this system.
High-energy excited states in {sup 98}Cd
Energy Technology Data Exchange (ETDEWEB)
Braun, Norbert; Blazhev, Andrey; Jolie, Jan [Institut fuer Kernphysik, Universitaet Koeln (Germany); Boutachkov, Plamen; Gorska, Magda; Grawe, Hubert; Pietri, Stephane [GSI, Darmstadt (Germany); Brock, Tim; Nara Singh, B.S.; Wadsworth, Robert [Department of Physics, University of York, York (United Kingdom); Liu, Zhong [University of Edinburgh, Edinburgh (United Kingdom)
2009-07-01
Studies of isomerism in the proton-rich N {approx_equal}Z nuclei around {sup 100}Sn give important insights into the role of proton-neutron pairing and also serve as testing grounds for nuclear models. In summer 2008, an experiment on {sup 96,97,98}Cd was performed using the FRS fragment separator and the RISING germanium array at GSI. These exotic nuclei of interest were produced using fragmentation of a 850 MeV/u {sup 124}Xe beam on a 4 g/cm{sup 2} {sup 9}Be target and finally implanted into an active stopper consisting of 9 double-sided silicon strip detectors. In {sup 98}Cd, a new high-energy isomeric transition was identified. Preliminary results on {sup 98}Cd are presented and their implications for the high-excitation level scheme are discussed.
Steady-state photoluminescent excitation characterization of semiconductor carrier recombination
Energy Technology Data Exchange (ETDEWEB)
Bhosale, J. S. [Intel Corporation, Hillsboro, Oregon 97124 (United States); Department of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States); Moore, J. E.; Wang, X.; Bermel, P.; Lundstrom, M. S. [Department of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States)
2016-01-15
Photoluminescence excitation spectroscopy is a contactless characterization technique that can provide valuable information about the surface and bulk recombination parameters of a semiconductor device, distinct from other sorts of photoluminescent measurements. For this technique, a temperature-tuned light emitting diode (LED) has several advantages over other light sources. The large radiation density offered by LEDs from near-infrared to ultraviolet region at a low cost enables efficient and fast photoluminescence measurements. A simple and inexpensive LED-based setup facilitates measurement of surface recombination velocity and bulk Shockley-Read-Hall lifetime, which are key parameters to assess device performance. Under the right conditions, this technique can also provide a contactless way to measure the external quantum efficiency of a solar cell.
Bicudo, P; Cardoso, M.
2015-01-01
We address $q q \\bar Q\\bar Q$ exotic tetraquark bound states and resonances with a fully unitarized and microscopic quark model. We propose a triple string flip-flop potential, inspired in lattice QCD tetraquarks static potentials and fluxtubes, combining meson-meson and tetraquark potentials. Our potential goes up to the color excited potential, but neglects spin-tensor potentials. To search for bound states and resonances, we first solve the two-body mesonic problem. Then we develop fully u...
On excited states in real-time AdS/CFT
Energy Technology Data Exchange (ETDEWEB)
Botta-Cantcheff, Marcelo; Martínez, Pedro J.; Silva, Guillermo A. [Instituto de Física de La Plata - CONICET & Departamento de Física - UNLP,C.C. 67, 1900 La Plata (Argentina)
2016-02-25
The Skenderis-van Rees prescription, which allows the calculation of time-ordered correlation functions of local operators in CFT’s using holographic methods is studied and applied for excited states. Calculation of correlators and matrix elements of local CFT operators between generic in/out states are carried out in global Lorentzian AdS. We find the precise form of such states, obtain an holographic formula to compute the inner product between them, and using the consistency with other known prescriptions, we argue that the in/out excited states built according to the Skenderis-Van Rees prescription correspond to coherent states in the (large-N) AdS-Hilbert space. This is confirmed by explicit holographic computations. The outcome of this study has remarkable implications on generalizing the Hartle-Hawking construction for wave functionals of excited states in AdS quantum gravity.
Excited-State Dynamics of Carotenoids Studied by Femtosecond Transient Absorption Spectroscopy
Energy Technology Data Exchange (ETDEWEB)
Lee, Ingu; Pang, Yoonsoo [Department of Physics and Photon Science, Gwangju (Korea, Republic of); Lee, Sebok [Gwangju Institute of Science and Technology, Gwangju (Korea, Republic of)
2014-03-15
Carotenoids, natural antenna pigments in photosynthesis share a symmetric backbone of conjugated polyenes. Contrary to the symmetric and almost planar geometries of carotenoids, excited state structure and dynamics of carotenoids are exceedingly complex. In this paper, recent infrared and visible transient absorption measurements and excitation dependent dynamics of 8'-apo-β-caroten-8'-al and 7',7'-dicyano-7'-apo-β-carotene will be reviewed. The recent visible transient absorption measurements of 8'-apo-β-caroten-8'-al in polar and nonpolar solvents will also be introduced to emphasize the complex excited-state dynamics and unsolved problems in the S{sub 2} and S{sub 1} excited states.
First-order derivative couplings between excited states from adiabatic TDDFT response theory.
Ou, Qi; Bellchambers, Gregory D; Furche, Filipp; Subotnik, Joseph E
2015-02-14
We present a complete derivation of derivative couplings between excited states in the framework of adiabatic time-dependent density functional response theory. Explicit working equations are given and the resulting derivative couplings are compared with derivative couplings from a pseudo-wavefunction ansatz. For degenerate excited states, i.e., close to a conical intersection (CI), the two approaches are identical apart from an antisymmetric overlap term. However, if the difference between two excitation energies equals another excitation energy, the couplings from response theory exhibit an unphysical divergence. This spurious behavior is a result of the adiabatic or static kernel approximation of time-dependent density functional theory leading to an incorrect analytical structure of the quadratic response function. Numerical examples for couplings close to a CI and for well-separated electronic states are given.
Can one control systematic errors of QCD sum rule predictions for bound states?
Energy Technology Data Exchange (ETDEWEB)
Lucha, Wolfgang [Institute for High Energy Physics, Austrian Academy of Sciences, Nikolsdorfergasse 18, A-1050 Vienna (Austria); Melikhov, Dmitri [Institute for High Energy Physics, Austrian Academy of Sciences, Nikolsdorfergasse 18, A-1050 Vienna (Austria); Nuclear Physics Institute, Moscow State University, 119992 Moscow (Russian Federation)], E-mail: dmitri_melikhov@gmx.de; Simula, Silvano [INFN, Sezione di Roma III, Via della Vasca Navale 84, I-00146 Rome (Italy)
2007-11-29
We study the possibility to control systematic errors of the ground-state parameters obtained by Shifman-Vainshtein-Zakharov (SVZ) sum rules, making use of the harmonic-oscillator potential model as an example. In this case, one knows the exact solution for the polarization operator, which allows one to obtain both the OPE to any order and the parameters (masses and decay constants) of the bound states. We determine the parameters of the ground state making use of the standard procedures of the method of QCD sum rules, and compare the obtained results with the known exact values. We show that in the situation when the continuum contribution to the polarization operator is not known and is modelled by an effective continuum, the method of sum rules does not allow to control the systematic errors of the extracted ground-state parameters.
Theoretical study of the low-lying bound states of O2
Partridge, Harry; Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.
1991-01-01
It is demonstrated that a complete-active-space self-consistent-field (CASSCF) (2p)/MRCI + Q (multireference configuration interaction with a Davidson correction) description in a (13s8p6d 4f2g)/((5s4p3d 2f1g) atomic natural orbits (ANO) basis set supplemented with diffuse functions provides a quantitative description of the six lowest states of O2. The calculated potentials are within 0.05 eV (1.2 kilocal/mol) of accurate experimental results. The importance of substantially expanding the primitive basis set has been investigated, and it is demonstrated that such expansions yield insignificant improvement in the spectroscopic constants. Potential energy curves have also been reported for the weakly bound states of O2. The 5Pi(g) state is estimated to have a D(e) of 0.16 +/- 0.03 eV. The upper bound of D(e) is found to be sufficiently large that the importance of this state as a precursor for the formation of O2 (b 1Sigma(t)(+)) and O(1S) should be reconsidered.
Banerjee, Sanghamitra; Pabbathi, Ashok; Sekhar, M Chandra; Samanta, Anunay
2011-08-25
Photophysical properties of a natural plant alkaloid, ellipticine (5,11-dimethyl-6H-pyrido[4,3-b]carbazole), which comprises both proton donating and accepting sites, have been studied in different solvents using steady state and time-resolved fluorescence techniques primarily to understand the origin of dual fluorescence that this molecule exhibits in some specific alcoholic solvents. Ground and excited state calculations based on density functional theory have also been carried out to help interpretation of the experimental data. It is shown that the long-wavelength emission of the molecule is dependent on the hydrogen bond donating ability of the solvent, and in methanol, this emission band arises solely from an excited state reaction. However, in ethylene glycol, both ground and excited state reactions contribute to the long wavelength emission. The time-resolved fluorescence data of the system in methanol and ethylene glycol indicates the presence of two different hydrogen bonded species of ellipticine of which only one participates in the excited state reaction. The rate constant of the excited state reaction in these solvents is estimated to be around 4.2-8.0 × 10(8) s(-1). It appears that the present results are better understood in terms of solvent-mediated excited state intramolecular proton transfer reaction from the pyrrole nitrogen to the pyridine nitrogen leading to the formation of the tautomeric form of the molecule rather than excited state proton transfer from the solvents leading to the formation of the protonated form of ellipticine. © 2011 American Chemical Society
Accounting for highly excited states in detailed opacity calculations
Pain, Jean-Christophe
2015-01-01
In multiply-charged ion plasmas, a significant number of electrons may occupy high-energy orbitals. These "Rydberg" electrons, when they act as spectators, are responsible for a number of satellites of X-ray absorption or emission lines, yielding a broadening of the red wing of the resonance lines. The contribution of such satellite lines may be important, because of the high degeneracy of the relevant excited configurations which give these large Boltzmann weights. However, it is in general difficult to take these configurations into account since they are likely to give rise to a large number of lines. We propose to model the perturbation induced by the spectators in a way similar to the Partially-Resolved-Transition-Array approach recently published by C. Iglesias. It consists in a partial detailed-line-accounting calculation in which the effect of the Rydberg spectators is included through a shift and width, expressed in terms of the canonical partition functions, which are key-ingredients of the Super-Tr...
Permanent Magnet Synchronous Condenser with Solid State Excitation: Preprint
Energy Technology Data Exchange (ETDEWEB)
Hsu, P.; Muljadi, E.; Wu, Z.; Gao, W.
2015-04-07
A typical synchronous condenser (SC) consists of a free-spinning, wound-field synchronous generator and a field excitation controller. In this paper, we propose an SC that employs a permanent magnet synchronous generator (PMSG) instead of a wound-field machine. PMSGs have the advantages of higher efficiency and reliability. In the proposed configuration, the reactive power control is achieved by a voltage converter controller connected in series to the PMSG. The controller varies the phase voltage of the PMSG and creates the same effect on the reactive power flow as that of an over- or underexcited wound-field machine. The controller’s output voltage magnitude controls the amount of the reactive power produced by the SC. The phase of the controller’s output is kept within a small variation from the grid voltage phase. This small phase variation is introduced so that a small amount of power can be drawn from the grid into the controller to maintain its DC bus voltage. Because the output voltage of the controller is only a fraction of the line voltage, its VA rating is only a fraction of the rating of the PMSG. The proposed scheme is shown to be effective by computer simulations.
Relaxation dynamics in the excited states of a ketocyanine dye ...
Indian Academy of Sciences (India)
propdienylaniline)-cyclopentanone (MPAC), a ketocyanine dye, have been investigated using steady-state absorption and emission as well as femtosecond time-resolved absorption spectroscopic techniques. Following photoexcitation using 400 ...
Existence of excited states for a nonlinear Dirac equation
Energy Technology Data Exchange (ETDEWEB)
Balabane, M.; Cazenave, T.; Douady, A.; Merle, F.
1988-01-21
We prove the existence of infinitely many stationary states for the nonlinear Dirac equation. Seeking eigenfunctions splitted in spherical coordinates leads to analyse a nonautonomous dynamical system in R/sup 2/. The number of eigenfunctions is given by the number of intersections of the stable manifold of the origin with the curve of admissible data. This proves the existence of infinitely many stationary states ordered by the number of nodes of the components
Hannestad, Steen
2005-11-25
At present, cosmology provides the nominally strongest constraint on the masses of standard model neutrinos. However, this constraint is extremely dependent on the nature of the dark energy component of the Universe. When the dark energy equation of state parameter is taken as a free (but constant) parameter, the neutrino mass bound is sigma m(v) energy is in the form of a cosmological constant. This has important consequences for future experiments aimed at the direct measurement of neutrino masses. We also discuss prospects for future cosmological measurements of neutrino masses.
Bound states of little strings and symmetric orbifold conformal field theories
Ahmed, Ambreen; Hohenegger, Stefan; Iqbal, Amer; Rey, Soo-Jong
2017-10-01
We study BPS bound states of little strings in a limit where they realize monopole strings in five dimensional gauge theories. The latter have gauge group U (M )N and arise from compactification of (1,0) little string theories of type AM -1×AN -1 . We find evidence that the partition function of a certain subclass of monopole strings of charge (k ,…,k ) (k ≥1 ) is expressible as the partition function of a symmetric orbifold sigma model, whose target space is precisely the symmetric product of the moduli space of monopoles with charge (1 ,…,1 ).
Shen, Ming; Gao, Jinsong; Ge, Lijuan
2015-01-01
We investigate the spatially optical solitons shedding from Airy beams and anomalous interactions of Airy beams in nonlocal nonlinear media by means of direct numerical simulations. Numerical results show that nonlocality has profound effects on the propagation dynamics of the solitons shedding from the Airy beam. It is also shown that the strong nonlocality can support periodic intensity distribution of Airy beams with opposite bending directions. Nonlocality also provides a long-range attractive force between Airy beams, leading to the formation of stable bound states of both in-phase and out-of-phase breathing Airy solitons which always repel in local media. PMID:25900878
Bound states of He(2 {sup 3}S)+He(2 {sup 3}P)
Energy Technology Data Exchange (ETDEWEB)
Cocks, D; Whittingham, I B [School of Engineering and Physical Sciences, James Cook University, Townsville, 4811 (Australia); Peach, G, E-mail: Daniel.Cocks@jcu.edu.a, E-mail: Ian.Whittingham@jcu.edu.a, E-mail: G.Peach@ucl.ac.u [Department of Physics and Astronomy, University College London, London, WC1E 6BT (United Kingdom)
2009-11-01
We report the results of coupled channel calculations of the bound states of the He(2 {sup 3}S{sub 1})+He(2 {sup 3}P{sub 0,1,2}) system using the recently available ab initio multi-configuration self-consistent field short range {sup 1,3,5}{Sigma}{sup +}{sub g,u} and {sup 1,3,5}{Pi}{sub g,u} potentials computed by Deguilhem et al. (J. Phys. B: At. Mol. Opt. Phys. 42 (2009) 015102) and present an analysis of the applicability of the single channel calculations of these authors.
A search for deeply-bound kaonic nuclear states at J-PARC
Directory of Open Access Journals (Sweden)
Sakaguchi A.
2010-04-01
Full Text Available The J-PARC E15 experiment will be performed to search for the simplest kaonic nuclear bound state, K− pp, by the in-ﬂight 3He(K−,n reaction. The exclusive measurement can be performed by a simultaneous measurement of the missing mass using the primary neutron and the invariant mass via the expected decay, K− pp → Λp → pπ− p. In this report, an overview of the experiment and the preparation status are presented.
Wedge-Local Fields in Integrable Models with Bound States II: Diagonal S-Matrix
Cadamuro, Daniela; Tanimoto, Yoh
2017-01-01
We construct candidates for observables in wedge-shaped regions for a class of 1+1-dimensional integrable quantum field theories with bound states whose S-matrix is diagonal, by extending our previous methods for scalar S-matrices. Examples include the Z(N)-Ising models, the A_N-affine Toda field theories and some S-matrices with CDD factors. We show that these candidate operators which are associated with elementary particles commute weakly on a dense domain. For the models with two species of particles, we can take a larger domain of weak commutativity and give an argument for the Reeh-Schlieder property.
Andreev reflection properties in a parallel mesoscopic circuit with Majorana bound states
Energy Technology Data Exchange (ETDEWEB)
Mu, Jin-Tao; Han, Yu [Physics Department, Liaoning University, Shenyang 110036 (China); Gong, Wei-Jiang, E-mail: gwj@mail.neu.edu.cn [College of Sciences, Northeastern University, Shenyang 110819 (China)
2017-03-15
We investigate the Andreev reflection in a parallel mesoscopic circuit with Majorana bound states (MBSs). It is found that in such a structure, the Andreev current can be manipulated in a highly efficient way, by the adjustment of bias voltage, dot levels, inter-MBS coupling, and the applied magnetic flux. Besides, the dot-MBS coupling manner is an important factor to modulate the Andreev current, because it influences the period of the conductance oscillation. By discussing the underlying quantum interference mechanism, the Andreev-reflection property is explained in detail. We believe that all the results can assist to understand the nontrivial role of the MBSs in driving the Andreev reflection.
Universal three-body bound states in mixed dimensions beyond the Efimov paradigm
Zhang, Pengfei; Yu, Zhenhua
2017-09-01
The Efimov effect was first predicted for three particles interacting at an s -wave resonance in three dimensions. A subsequent study showed that the same effect can be realized by considering two-body and three-body interactions in mixed dimensions. In this work, we consider the three-body problem of two bosonic A atoms interacting with another single B atom in mixed dimensions: The A atoms are confined in a space of dimension dA and the B atom in a space of dimension dB, and there is an interspecies s -wave interaction in a dint-codimensional space accessible to both species. We find that when the s -wave interaction is tuned on resonance, there emerge an infinite series of universal three-body bound states for {dA,dB,dint} ={2 ,2 ,0 } and {2 ,3 ,1 } . Going beyond the Efimov paradigm, the binding energies of these states follow the scaling ln| En|˜-s(n π -θ ) 2/4 , with the scaling factor s being unity for the former case and √{mB(2 mA+mB) }/(mA+mB) for the latter. We discuss the possibility of realizing our mixed-dimensional systems in a cold-atom experiment and how the effects of these universal three-body bound states may be detected.
Parente, Vincenzo; Campagnano, Gabriele; Giuliano, Domenico; Tagliacozzo, Arturo; Guinea, Francisco
2014-03-04
The scattering of Dirac electrons by topological defects could be one of the most relevant sources of resistance in graphene and at the boundary surfaces of a three-dimensional topological insulator (3D TI). In the long wavelength, continuous limit of the Dirac equation, the topological defect can be described as a distortion of the metric in curved space, which can be accounted for by a rotation of the Gamma matrices and by a spin connection inherited with the curvature. These features modify the scattering properties of the carriers. We discuss the self-energy of defect formation with this approach and the electron cross-section for intra-valley scattering at an edge dislocation in graphene, including corrections coming from the local stress. The cross-section contribution to the resistivity, ρ, is derived within the Boltzmann theory of transport. On the same lines, we discuss the scattering of a screw dislocation in a two-band 3D TI, like Bi1-xSbx, and we present the analytical simplified form of the wavefunction for gapless helical states bound at the defect. When a 3D TI is sandwiched between two even-parity superconductors, Dirac boundary states acquire superconductive correlations by proximity. In the presence of a magnetic vortex piercing the heterostructure, two Majorana states are localized at the two interfaces and bound to the vortex core. They have a half integer total angular momentum each, to match with the unitary orbital angular momentum of the vortex charge.
Valkunas, L; Trinkunas, G; Müller, M G; Holzwarth, A R
1999-01-01
The excited state mixing effect is taken into account considering the difference spectra of dimers. Both the degenerate (homo) dimer as well as the nondegenerate (hetero) dimer are considered. Due to the higher excited state mixing with the two-exciton states in the homodimer, the excited state absorption (or the difference spectrum) can be strongly affected in comparison with the results obtained in the Heitler-London approximation. The difference spectrum of the heterodimer is influenced by two resonance effects (i) mixing of the ground state optical transitions of both monomers in the dimer and (ii) mixing of the excited state absorption of the excited monomer with the ground state optical transition in the nonexcited monomer. These effects have been tested by simulating the difference absorption spectra of the light-harvesting complex of photosystem II (LHC II) experimentally obtained with the 60 fs excitation pulses at zero delay times and various excitation wavelengths. The pairs of coupled chlorophylls...
Directory of Open Access Journals (Sweden)
Yuyuan Zhang
2016-11-01
Full Text Available Melamine may have been an important prebiotic information carrier, but its excited-state dynamics, which determine its stability under UV radiation, have never been characterized. The ability of melamine to withstand the strong UV radiation present on the surface of the early Earth is likely to have affected its abundance in the primordial soup. Here, we studied the excited-state dynamics of melamine (a proto-nucleobase and its lysine derivative (a proto-nucleoside using the transient absorption technique with a UV pump, and UV and infrared probe pulses. For melamine, the excited-state population decays by internal conversion with a lifetime of 13 ps without coupling significantly to any photochemical channels. The excited-state lifetime of the lysine derivative is slightly longer (18 ps, but the dominant deactivation pathway is otherwise the same as for melamine. In both cases, the vast majority of excited molecules return to the electronic ground state on the aforementioned time scales, but a minor population is trapped in a long-lived triplet state.
Dynamics of charge-transfer excited states relevant to photochemical energy conversion
Energy Technology Data Exchange (ETDEWEB)
Lim, E.C.
1991-11-01
The primary objective of the research program is to gain a fundamental understanding of the factors governing the efficiency of excited-state charge transfer CT interactions between two chromophores that are brought together in close proximity, either by a very short covalent linkage or by ground-state complex formation. CT and van der Walls (vdW), interactions in covalently bonded bichromophoric compounds in condensed phase, as well as those in vdW complexes in supersonic jets, are being investigated using laser-based techniques under a variety of experimental conditions. This progress report is divided into three parts, according to the class of molecular systems and the phase (liquid vs. gas) in which the excited-state interactions are probed. The first is concerned with the excited states of bridged diaryl compounds in the condensed phase. The second involves the excited states of vdW complexes in supersonic jets. Finally, the third, is concerned with the excited states of electron donor-acceptor (EDA) systems in both the condensed phase and supersonic jets. In each of these studies, we are concerned with the interchromophore interactions ranging from weak vdW forces to strong CT forces, and the factors determining whether the interaction forces are weak or strong in related molecules.
Doppler- and recoil-free laser excitation of Rydberg states via three-photon transitions
Ryabtsev, I. I.; Beterov, I. I.; Tretyakov, D. B.; Entin, V. M.; Yakshina, E. A.
2011-01-01
Three-photon laser excitation of Rydberg states by three different laser beams can be arranged in a star-like geometry that simultaneously eliminates the recoil effect and Doppler broadening. Our analytical and numerical calculations for a particular laser excitation scheme 5S_{1/2}->5P_{3/2}->6S_{1/2}->nP in Rb atoms have shown that compared to the one- and two-photon laser excitation this approach provides much narrower line width and longer coherence time for both cold atom samples and hot...
Shin, Hee Won; Ocola, Esther J; Kim, Sunghwan; Laane, Jaan
2014-01-21
The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S1(π,π(*)) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S0 and S1(π,π(*)) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S0 and S1(π,π(*)) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S1(π,π(*)) excited state.
Energy Technology Data Exchange (ETDEWEB)
Shin, Hee Won; Ocola, Esther J.; Laane, Jaan, E-mail: laane@mail.chem.tamu.edu [Department of Chemistry, Texas A and M University, College Station, Texas 77843-3255 (United States); Kim, Sunghwan [National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, 8600 Rockville Pike, Bethesda, Maryland 20894 (United States)
2014-01-21
The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S{sub 1}(π,π{sup *}) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S{sub 0} and S{sub 1}(π,π{sup *}) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S{sub 0} and S{sub 1}(π,π{sup *}) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S{sub 1}(π,π{sup *}) excited state.
Shin, Hee Won; Ocola, Esther J.; Kim, Sunghwan; Laane, Jaan
2014-01-01
The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S1(π,π*) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S0 and S1(π,π*) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S0 and S1(π,π*) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S1(π,π*) excited state. PMID:25669377
Shin, Hee Won; Ocola, Esther J.; Kim, Sunghwan; Laane, Jaan
2014-01-01
The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S1(π,π*) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S0 and S1(π,π*) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S0 and S1(π,π*) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S1(π,π*) excited state.
Johnson, Jeremy A; Kim, Kilyoung; Mayhew, Maurine; Mitchell, Deborah G; Sevy, Eric T
2008-03-27
Relaxation of highly vibrationally excited pyridine (C5NH5) by collisions with carbon dioxide has been investigated using diode laser transient absorption spectroscopy. Vibrationally hot pyridine (E' = 40,660 cm(-1)) was prepared by 248 nm excimer laser excitation followed by rapid radiationless relaxation to the ground electronic state. Pyridine then collides with CO2, populating the high rotational CO2 states with large amounts of translational energy. The CO2 nascent rotational population distribution of the high-J (J = 58-80) tail of the 00(0)0 state was probed at short times following the excimer laser pulse to measure rate constants and probabilities for collisions populating these CO2 rotational states. Doppler spectroscopy was used to measure the CO2 recoil velocity distribution for J = 58-80 of the 00(0)0 state. The energy-transfer distribution function, P(E,E'), from E' - E approximately 1300-7000 cm(-1) was obtained by re-sorting the state-indexed energy-transfer probabilities as a function of DeltaE. P(E,E') is fit to an exponential or biexponential function to determine the average energy transferred in a single collision between pyridine and CO2. Also obtained are fit parameters that can be compared to previously studied systems (pyrazine, C6F6, methylpyrazine, and pyrimidine/CO2). Although the rotational and translational temperatures that describe pyridine/CO2 energy transfer are similar to previous systems, the energy-transfer probabilities are much smaller. P(E,E') fit parameters for pyridine/CO2 and the four previously studied systems are compared to various donor molecular properties. Finally, P(E,E') is analyzed in the context of two models, one indicating that P(E,E') shape is primarily determined by the low-frequency out-of-plane donor vibrational modes, and the other that indicates that P(E,E') shape can be determined from how the donor molecule final density of states changes with DeltaE.
Energy Technology Data Exchange (ETDEWEB)
Obaid, Rana [Institut für Theoretische Chemie, Universität Wien, Währinger Str. 17, 1090 Wien (Austria); Faculty of Pharmacy, Al-Quds University, Abu Dis, Palestine (Country Unknown); Kinzel, Daniel; Oppel, Markus, E-mail: markus.oppel@univie.ac.at; González, Leticia [Institut für Theoretische Chemie, Universität Wien, Währinger Str. 17, 1090 Wien (Austria)
2014-10-28
Despite the concept of nuclear spin isomers (NSIs) exists since the early days of quantum mechanics, only few approaches have been suggested to separate different NSIs. Here, a method is proposed to discriminate different NSIs of a quinodimethane derivative using its electronic excited state dynamics. After electronic excitation by a laser field with femtosecond time duration, a difference in the behavior of several quantum mechanical operators can be observed. A pump-probe experimental approach for separating these different NSIs is then proposed.
Excited-state annihilation reduces power dependence of single-molecule FRET experiments.
Nettels, Daniel; Haenni, Dominik; Maillot, Sacha; Gueye, Moussa; Barth, Anders; Hirschfeld, Verena; Hübner, Christian G; Léonard, Jérémie; Schuler, Benjamin
2015-12-28
Single-molecule Förster resonance energy transfer (FRET) experiments are an important method for probing biomolecular structure and dynamics. The results from such experiments appear to be surprisingly independent of the excitation power used, in contradiction to the simple photophysical mechanism usually invoked for FRET. Here we show that excited-state annihilation processes are an essential cause of this behavior. Singlet-singlet annihilation (SSA) is a mechanism of fluorescence quenching induced by Förster-type energy transfer between two fluorophores while they are both in their first excited singlet states (S1S1), which is usually neglected in the interpretation of FRET experiments. However, this approximation is only justified in the limit of low excitation rates. We demonstrate that SSA is evident in fluorescence correlation measurements for the commonly used FRET pair Alexa 488/Alexa 594, with a rate comparable to the rate of energy transfer between the donor excited state and the acceptor ground state (S1S0) that is exploited in FRET experiments. Transient absorption spectroscopy shows that SSA occurs exclusively via energy transfer from Alexa 488 to Alexa 594. Excitation-power dependent microsecond correlation experiments support the conclusion based on previously reported absorption spectra of triplet states that singlet-triplet annihilation (STA) analogously mediates energy transfer if the acceptor is in the triplet state. The results indicate that both SSA and STA have a pronounced effect on the overall FRET process and reduce the power dependence of the observed FRET efficiencies. The existence of annihilation processes thus seems to be essential for using FRET as a reliable spectroscopic ruler at the high excitation rates commonly employed in single-molecule spectroscopy.
Resonant coherent excitation of channeled ions
Energy Technology Data Exchange (ETDEWEB)
Datz, S.; Moak, C.D.; Crawford, O.H.; Krause, H.F.; Dittner, P.F.; Gomez del Campo, J.; Biggerstaff, J.A.; Miller, P.D.; Hvelplund, P.; Knudsen, H.
1978-03-27
We have observed resonant excitation of swift channeled hydrogenlike ions (Z = 5 to Z = 9) and heliumlike F/sup 7 +/ which arises from a coherent periodic perturbation by the atoms in the bounding crystal rows. The resonance excitation was seen through the reduction in the transmission of fixed-charge-state ions through channels in thin crystals of Au and Ag.
Ziegler, Klaus (Prof.)
1998-01-01
Lower bound for the fermi level density of states of a disordered D-wave superconductor in two dimensions / M. H. Hettler, P. J. Hirschfeld, K. Ziegler. - In: Physical review. B. 57. 1998. S. 10825-10830
Ratis, Yu L
2004-01-01
This paper substantiates a hypothesis that the natural fireball represents an area of space where the chain nuclear reaction of the bound state beta-decay of radioactive phosphorus nuclei takes place.
Jiménez-Hoyos, Carlos A; Scuseria, Gustavo E
2013-01-01
Recent work from our research group has demonstrated that symmetry-projected Hartree--Fock (HF) methods provide a compact representation of molecular ground state wavefunctions based on a superposition of non-orthogonal Slater determinants. The symmetry-projected ansatz can account for static correlations in a computationally efficient way. Here we present a variational extension of this methodology applicable to excited states of the same symmetry as the ground state. Benchmark calculations on the C$_2$ dimer with a modest basis set, which allows comparison with full configuration interaction results, indicate that this extension provides a high quality description of the low-lying spectrum for the entire dissociation profile. We apply the same methodology to obtain the full low-lying vertical excitation spectrum of formaldehyde, in good agreement with available theoretical and experimental data, as well as to a challenging model $C_{2v}$ insertion pathway for BeH$_2$. The variational excited state methodolo...
Tracking excited-state charge and spin dynamics in iron coordination complexes
DEFF Research Database (Denmark)
Zhang, Wenkai; Alonso-Mori, Roberto; Bergmann, Uwe
2014-01-01
Crucial to many light-driven processes in transition metal complexes is the absorption and dissipation of energy by 3d electrons(1-4). But a detailed understanding of such non-equilibrium excited-state dynamics and their interplay with structural changes is challenging: a multitude of excited...... states and possible transitions result in phenomena too complex to unravel when faced with the indirect sensitivity of optical spectroscopy to spin dynamics(5) and the flux limitations of ultrafast X-ray sources(6,7). Such a situation exists for archetypal poly-pyridyl iron complexes, such as [Fe(2......,2'-bipyridine)(3)](2+), where the excited-state charge and spin dynamics involved in the transition from a low-to a high-spin state (spin crossover) have long been a source of interest and controversy(6-15). Here we demonstrate that femtosecond resolution X-ray fluorescence spectroscopy, with its sensitivity...
Vibronic resonances sustain excited state coherence in light harvesting proteins at room temperature
Novelli, Fabio; Roozbeh, Ashkan; Wilk, Krystyna E; Curmi, Paul M G; Davis, Jeffrey A
2015-01-01
Until recently it was believed that photosynthesis, a fundamental process for life on earth, could be fully understood with semi-classical models. However, puzzling quantum phenomena have been observed in several photosynthetic pigment-protein complexes, prompting questions regarding the nature and role of these effects. Recent attention has focused on discrete vibrational modes that are resonant or quasi-resonant with excitonic energy splittings and strongly coupled to these excitonic states. Here we report a series of experiments that unambiguously identify excited state coherent superpositions that dephase on the timescale of the excited state lifetime. Low energy (56 cm-1) oscillations on the signal intensity provide direct experimental evidence for the role of vibrational modes resonant with excitonic splittings in sustaining coherences involving different excited excitonic states at physiological temperature.
Directory of Open Access Journals (Sweden)
Chien-Hao Lin
2015-09-01
Full Text Available In the present work, we report an investigation on quantum entanglement in the doubly excited 2s2 1Se resonance state of the positronium negative ion by using highly correlated Hylleraas type wave functions, determined by calculation of the density of resonance states with the stabilization method. Once the resonance wave function is obtained, the spatial (electron-electron orbital entanglement entropies (von Neumann and linear can be quantified using the Schmidt decomposition method. Furthermore, Shannon entropy in position space, a measure for localization (or delocalization for such a doubly excited state, is also calculated.
Ou, Jen-Hao; Ho, Yew Kam
2017-12-01
Quantifying electron localization in quantum confined systems remains challenging, especially for excited states. A quantum dot (QD) is represented by a helium atom in a finite oscillator potential. The effect of dot width variation on the electron localization in QD is systematically examined via Shannon entropy for low-lying doubly excited states (2s21Se, 2p21Se, 2s3s 1Se) obtained using highly correlated Hylleraas functions. In particular, the most effective dot width where the electron density is the most localized is determined successfully and justified by the electron density plot for all three states.
Search for the He-η bound states with the WASA-at-COSY facility
Directory of Open Access Journals (Sweden)
Krzemien W.
2012-12-01
Full Text Available The η-mesic nuclei in which the η meson is bound with nucleus via strong interaction was postulated already in 1986, however till now no experiment confirmed empirically its existence. The discovery of this new kind of an exotic nuclear matter would be very important for better understanding of the η meson structure and its interaction with nucleons. The search for η-mesic helium is carried out with high statistic and high acceptance with the WASA-at-COSY detection setup in the Research Center Jülich. The search is conducted via the measurement of the excitation function for the chosen decay channels of the 4He-η system. Till now two reactions dd → (4He-ηbs → 3Hepπ− and dd → (4He-ηbs → 3Henπ0 were measured with the beam momentum ramped around the η production threshold. This report includes the description of experimental method and status of the analysis.
K− absorption on two nucleons and ppK− bound state search in the Σ0p final state
Directory of Open Access Journals (Sweden)
O. Vázquez Doce
2016-07-01
Full Text Available We report the measurement of K− absorption processes in the Σ0p final state and the first exclusive measurement of the two nucleon absorption (2NA with the KLOE detector. The 2NA process without further interactions is found to be 9% of the sum of all other contributing processes, including absorption on three and more nucleons or 2NA followed by final state interactions with the residual nucleons. We also determine the possible contribution of the ppK− bound state to the Σ0p final state. The yield of ppK−/Kstop− is found to be (0.044±0.009stat−0.005+0.004syst⋅10−2 but its statistical significance based on an F-test is only 1σ.
Structural Influence on Excited State Dynamics in Simple Amines
DEFF Research Database (Denmark)
Klein, Liv Bærenholdt
experiments with calculations, provides new insight into the nature of the internal conversion processes that mediate the dynamical evolution between Rydberg states, and how structural variations in simple amine system have a large impact on the non-adiabatic processes. The experimental method of choice......Simple amines are basic model system of nitrogen-containing chromophores that appear widely in nature. They are also ideal systems for detailed investigation of nonadiabatic dynamical processes and ultrafast temporal evolution of electronic states of the Rydberg type. This investigation, combining...... and sensitive collection of photoelectron spectra. In particular, the angleresolved data available from the VMI approach provides highly detailed mechanistic insight about the relaxation pathways. One striking novel nding is that for tertiary amines, the critical factor driving the non-adiabatic dynamics...
Three-Nucleon Bound States and the Wigner-SU(4) Limit
Vanasse, Jared; Phillips, Daniel R.
2017-03-01
We examine the extent to which the properties of three-nucleon bound states are well-reproduced in the limit that nuclear forces satisfy Wigner's SU(4) (spin-isospin) symmetry. To do this we compute the charge radii up to next-to-leading order (NLO) in an effective field theory that is an expansion in powers of R/ a, with R the range of the nuclear force and a the nucleon-nucleon (N N) scattering lengths. In the Wigner-SU(4) limit, the triton and helium-3 point charge radii are equal. At NLO in the range expansion both are 1.66 fm. Adding the first-order corrections due to the breaking of Wigner symmetry in the N N scattering lengths gives a ^3{H} point charge radius of 1.58 fm, which is remarkably close to the experimental number, 1.5978± 0.040 fm (Angeli and Marinova in At Data Nucl Data Tables 99:69-95, 2013). For the ^3{He} point charge radius we find 1.70 fm, about 4% away from the experimental value of 1.77527± 0.0054 fm (Angeli and Marinova 2013). We also examine the Faddeev components that enter the tri-nucleon wave function and find that an expansion of them in powers of the symmetry-breaking parameter converges rapidly. Wigner's SU(4) symmetry is thus a useful starting point for understanding tri-nucleon bound-state properties.
Anomalous thermoelectric properties in double quantum dots coupled with Majorana bound states
Directory of Open Access Journals (Sweden)
Yi-Jie Zheng
2016-12-01
Full Text Available We discuss the transport properties of thermal electrons in double quantum dots that are coupled with Majorana bound states (MBSs corresponding to two model systems with T-type structure and series connection structure. It has been found that the thermoelectric figure of merit ZT in these model systems is suppressed when we consider the effects of the Majorana bound states. Here, ZT=GS2Tκ, where G is the electric conductance, S is the thermopower, T is the temperature and κ is the thermal conductance. The sign of the thermopower S changes from negative to positive when the energy levels of the quantum dots are less than μ while the sign of the thermopower S changes from positive to negative when the energy levels of the quantum dots are above μ in the model system of T-type structure, where μ is the chemical potential. As a result, the figure of merit ZT first decreases and then increases as the temperature kBT increases. This behavior is different from what is seen in the general quantum dot structure without MBSs. It is interesting to show that in the series connection structure, the thermopower S and ZT are robustness and do not vary with changes in εM when |εd|<λ, even if κ changes with εM.
Switching of the triplet excited state of rhodamine-C60 dyads.
Wang, Fen; Cui, Xiaoneng; Lou, Zhangrong; Zhao, Jianzhang; Bao, Ming; Li, Xingwei
2014-12-21
Acid-switching of the triplet excited state in rhodamine-C60 dyads was achieved. The rhodamine moiety acts as an acid-activated visible light-harvesting antenna and C60 as the singlet energy acceptor and the spin converter, and production of the triplet state was enhanced in the presence of acid.
Electron impact excitation of the D states of Mg, Ca and Sr atoms ...
Indian Academy of Sciences (India)
We have used non-relativistic and relativistic distorted wave approximation methods to study the excitation of the 1 states of magnesium ( = 3), calcium ( = 4) and strontium ( = 5) from the ground 1 state. Calculations have been performed for the complete set of parameters ( , L ~ ⊥ + , L ~ ⊥ − , ~ + , ~ − ) .
Thermality and excited state Rényi entropy in two-dimensional CFT
Energy Technology Data Exchange (ETDEWEB)
Lin, Feng-Li [Department of Physics, National Taiwan Normal University,Taipei 11677, Taiwan (China); Wang, Huajia [Department of Physics, University of Illinois,Urbana-Champaign, IL 61801 (United States); Zhang, Jia-ju [Dipartimento di Fisica, Università degli Studi di Milano-Bicocca,Piazza della Scienza 3, I-20126 Milano (Italy); Theoretical Physics Division, Institute of High Energy Physics, Chinese Academy of Sciences,19B Yuquan Rd, Beijing 100049 (China); Theoretical Physics Center for Science Facilities, Chinese Academy of Sciences,19B Yuquan Rd, Beijing 100049 (China)
2016-11-21
We evaluate one-interval Rényi entropy and entanglement entropy for the excited states of two-dimensional conformal field theory (CFT) on a cylinder, and examine their differences from the ones for the thermal state. We assume the interval to be short so that we can use operator product expansion (OPE) of twist operators to calculate Rényi entropy in terms of sum of one-point functions of OPE blocks. We find that the entanglement entropy for highly excited state and thermal state behave the same way after appropriate identification of the conformal weight of the state with the temperature. However, there exists no such universal identification for the Rényi entropy in the short-interval expansion. Therefore, the highly excited state does not look thermal when comparing its Rényi entropy to the thermal state one. As the Rényi entropy captures the higher moments of the reduced density matrix but the entanglement entropy only the average, our results imply that the emergence of thermality depends on how refined we look into the entanglement structure of the underlying pure excited state.
ARTICLE Volume-conserved Twist Excited-state of π-Conjugated Molecules
Sun, Qin-chao; Liu, Jian-yong; Hao, Yan; Yang, Xi-chuan
2010-12-01
The excited state characters of HY103 have been studied by means of time-resolved photon emission (time-correlated single photon counting) and time dependent density functional theory calculations. The experimental and theoretical results demonstrate that HY103 dyes undergo an efficient one-bond-flip motion after photoexicitation at room temperature, which leads to a very short lifetime of the normal fluorescence state, and a weak fluorescence emission around 670 nm. However, when HY103 are excited in amorphous glasses at 77 K, the normal fluorescence emission is prolonged to nanoseconds time scale about 2 ns, and the fluorescence emission is enhanced. Furthermore, a new emission state is produced, which is characterized as a volume-conserved twisted (VCT) state. This is the first observation of a VCT state. The experiment indicates that the VCT motion of excited state of π-conjugated molecules in restricted environment can form a stable emission state, and the excited state character of π-conjugated molecules in restricted environment is complex.
Relativistic and correlated calculations on the ground, excited, and ionized states of iodine
de Jong, W.A.; Visscher, L; Nieuwpoort, W.C
1997-01-01
The electronic structure, spectroscopic, and bonding properties of the ground, excited, and ionized states of iodine are studied within a four-component relativistic framework using the MOLFDIR program package, The experimentally determined properties of the (1) Sigma(g)(+) ground state are well
Jagau, Thomas-C
2018-01-14
The impact of residual electron correlation beyond the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) approximation on positions and widths of electronic resonances is investigated. To establish a method that accomplishes this task in an economical manner, several approaches proposed for the approximate treatment of triple excitations are reviewed with respect to their performance in the electron attachment (EA) variant of EOM-CC theory. The recently introduced EOM-CCSD(T)(a)* method [D. A. Matthews and J. F. Stanton, J. Chem. Phys. 145, 124102 (2016)], which includes non-iterative corrections to the reference and the target states, reliably reproduces vertical attachment energies from EOM-EA-CC calculations with single, double, and full triple excitations in contrast to schemes in which non-iterative corrections are applied only to the target states. Applications of EOM-EA-CCSD(T)(a)* augmented by a complex absorbing potential (CAP) to several temporary anions illustrate that shape resonances are well described by EOM-EA-CCSD, but that residual electron correlation often makes a non-negligible impact on their positions and widths. The positions of Feshbach resonances, on the other hand, are significantly improved when going from CAP-EOM-EA-CCSD to CAP-EOM-EA-CCSD(T)(a)*, but the correct energetic order of the relevant electronic states is still not achieved.
Investigations into photo-excited state dynamics in colloidal quantum dots
Singh, Gaurav
Colloidal Quantum dots (QDs) have garnered considerable scientific and technological interest as a promising material for next generation solar cells, photo-detectors, lasers, bright light-emitting diodes (LEDs), and reliable biomarkers. However, for practical realization of these applications, it is crucial to understand the complex photo-physics of QDs that are very sensitive to surface chemistry and chemical surroundings. Depending on the excitation density, QDs can support single or multiple excitations. The first part of this talk addresses evolution of QD excited state dynamics in the regime of low excitation intensity. We use temperature-resolved time-resolved fluorescence spectroscopy to study exciton dynamics from picoseconds to microseconds and use kinetic modeling based on classical electron transfer to show the effect of surface trap states on dynamics of ground-state exciton manifold in core-shell CdSe/CdS QDs. We show that the thickness of CdS shell plays an important role in interaction of CdSe core exciton states with nanocrystal environment, and find that a thicker shell can minimize the mixing of QD exciton states with surface trap states. I will then present an investigation into the dynamics of multiply-excited states in QDs. One of the key challenges in QD spectroscopy is to reliably distinguish multi- from single-excited states that have similar lifetime components and spectroscopic signatures. I will describe the development of a novel multi-pulse fluorescence technique to selectively probe multi-excited states in ensemble QD samples and determine the nature of the multi-excited state contributing to the total fluorescence even in the limit of low fluorescent yields. We find that in our sample of CdSe/CdS core/shell QDs the multi-excited emission is dominated by emissive trion states rather than biexcitons. Next, I will discuss the application of this technique to probe exciton-plasmon coupling in layered hybrid films of QD/gold nanoparticles
A tabulation of the bound-state energies of atomic hydrogen
Horbatsch, M
2016-01-01
We present tables for the bound-state energies for atomic hydrogen. The tabulated energies include the hyperfine structure, and thus this work extends the work of Rev. Mod. Phys. {\\bf 84}, 1527 (2012), which excludes hyperfine structure. The tabulation includes corrections of the hyperfine structure due to the anomalous moment of the electron, due to the finite mass of the proton, and due to off-diagonal matrix elements of the hyperfine Hamiltonian. These corrections are treated incorrectly in most other works. Simple formulas valid for all quantum numbers are presented for the hyperfine corrections. The tabulated energies have uncertainties of less than 1 kHz for all states. This accuracy is possible because of the recent precision measurement [Nature, {\\bf 466}, 213 (2010); Science, {\\bf 339}, 417] of the proton radius. The effect of this new radius on the energy levels is also tabulated, and the energies are compared to precision measurements of atomic hydrogen energy intervals.
Excited-state dynamics of mononucleotides and DNA strands in a deep eutectic solvent.
Zhang, Yuyuan; de La Harpe, Kimberly; Hariharan, Mahesh; Kohler, Bern
2018-01-31
The photophysics of several mono- and oligonucleotides were investigated in a deep eutectic solvent for the first time. The solvent glyceline, prepared as a 1 : 2 mole ratio mixture of choline chloride and glycerol, was used to study excited-state deactivation in a non-aqueous solvent by the use of steady-state and time-resolved spectroscopy. DNA strands in glyceline retain the secondary structures that are present in aqueous solution to some degree, thus enabling a study of the effects of solvent properties on the excited states of stacked bases and stacked base pairs. The excited-state lifetime of the mononucleotide 5'-AMP in glyceline is 630 fs, or twice as long as in aqueous solution. Even slower relaxation is seen for 5'-TMP in glyceline, and a possible triplet state with a lifetime greater than 3 ns is observed. Circular dichroism spectra show that the single strand (dA)18 and the duplex d(AT)9·d(AT)9 adopt similar structures in glyceline and in aqueous solution. Despite having similar conformations in both solvents, femtosecond transient absorption experiments reveal striking changes in the dynamics. Excited-state decay and vibrational cooling generally take place more slowly in glyceline than in water. Additionally, the fraction of long-lived excited states in both oligonucleotide systems is lower in glyceline than in aqueous solution. For a DNA duplex, water is suggested to favor decay pathways involving intrastrand charge separation, while the deep eutectic solvent favors interstrand deactivation channels involving neutral species. Slower solvation dynamics in the viscous deep eutectic solvent may also play a role. These results demonstrate that the dynamics of excitations in stacked bases and stacked base pairs depend not only on conformation, but are also highly sensitive to the solvent.
Production of excited beauty states in Z decays
Buskulic, Damir; De Bonis, I; Décamp, D; Ghez, P; Goy, C; Lees, J P; Lucotte, A; Minard, M N; Odier, P; Pietrzyk, B; Ariztizabal, F; Chmeissani, M; Crespo, J M; Efthymiopoulos, I; Fernández, E; Fernández-Bosman, M; Gaitan, V; Garrido, L; Martínez, M; Orteu, S; Pacheco, A; Padilla, C; Palla, Fabrizio; Pascual, A; Perlas, J A; Sánchez, F; Teubert, F; Colaleo, A; Creanza, D; De Palma, M; Farilla, A; Gelao, G; Girone, M; Iaselli, Giuseppe; Maggi, G; Maggi, M; Marinelli, N; Natali, S; Nuzzo, S; Ranieri, A; Raso, G; Romano, F; Ruggieri, F; Selvaggi, G; Silvestris, L; Tempesta, P; Zito, G; Huang, X; Lin, J; Ouyang, Q; Wang, T; Xie, Y; Xu, R; Xue, S; Zhang, J; Zhang, L; Zhao, W; Bonvicini, G; Cattaneo, M; Comas, P; Coyle, P; Drevermann, H; Engelhardt, A; Forty, Roger W; Frank, M; Hagelberg, R; Harvey, J; Jacobsen, R; Janot, P; Jost, B; Knobloch, J; Lehraus, Ivan; Markou, C; Martin, E B; Mato, P; Meinhard, H; Minten, Adolf G; Miquel, R; Oest, T; Palazzi, P; Pater, J R; Pusztaszeri, J F; Ranjard, F; Rensing, P E; Rolandi, Luigi; Schlatter, W D; Schmelling, M; Schneider, O; Tejessy, W; Tomalin, I R; Venturi, A; Wachsmuth, H W; Wiedenmann, W; Wildish, T; Witzeling, W; Wotschack, J; Ajaltouni, Ziad J; Bardadin-Otwinowska, Maria; Barrès, A; Boyer, C; Falvard, A; Gay, P; Guicheney, C; Henrard, P; Jousset, J; Michel, B; Monteil, S; Montret, J C; Pallin, D; Perret, P; Podlyski, F; Proriol, J; Rossignol, J M; Saadi, F; Fearnley, Tom; Hansen, J B; Hansen, J D; Hansen, J R; Hansen, P H; Nilsson, B S; Kyriakis, A; Simopoulou, Errietta; Siotis, I; Vayaki, Anna; Zachariadou, K; Blondel, A; Bonneaud, G R; Brient, J C; Bourdon, P; Passalacqua, L; Rougé, A; Rumpf, M; Tanaka, R; Valassi, Andrea; Verderi, M; Videau, H L; Candlin, D J; Parsons, M I; Focardi, E; Parrini, G; Corden, M; Delfino, M C; Georgiopoulos, C H; Jaffe, D E; Antonelli, A; Bencivenni, G; Bologna, G; Bossi, F; Campana, P; Capon, G; Chiarella, V; Felici, G; Laurelli, P; Mannocchi, G; Murtas, F; Murtas, G P; Pepé-Altarelli, M; Dorris, S J; Halley, A W; ten Have, I; Knowles, I G; Lynch, J G; Morton, W T; O'Shea, V; Raine, C; Reeves, P; Scarr, J M; Smith, K; Smith, M G; Thompson, A S; Thomson, F; Thorn, S; Turnbull, R M; Becker, U; Braun, O; Geweniger, C; Graefe, G; Hanke, P; Hepp, V; Kluge, E E; Putzer, A; Rensch, B; Schmidt, M; Sommer, J; Stenzel, H; Tittel, K; Werner, S; Wunsch, M; Beuselinck, R; Binnie, David M; Cameron, W; Colling, D J; Dornan, Peter J; Konstantinidis, N P; Moneta, L; Moutoussi, A; Nash, J; San Martin, G; Sedgbeer, J K; Stacey, A M; Dissertori, G; Girtler, P; Kneringer, E; Kuhn, D; Rudolph, G; Bowdery, C K; Brodbeck, T J; Colrain, P; Crawford, G; Finch, A J; Foster, F; Hughes, G; Sloan, Terence; Whelan, E P; Williams, M I; Galla, A; Greene, A M; Kleinknecht, K; Quast, G; Raab, J; Renk, B; Sander, H G; Wanke, R; Zeitnitz, C; Aubert, Jean-Jacques; Bencheikh, A M; Benchouk, C; Bonissent, A; Bujosa, G; Calvet, D; Carr, J; Diaconu, C A; Etienne, F; Thulasidas, M; Nicod, D; Payre, P; Rousseau, D; Talby, M; Abt, I; Assmann, R W; Bauer, C; Blum, Walter; Brown, D; Dietl, H; Dydak, Friedrich; Ganis, G; Gotzhein, C; Jakobs, K; Kroha, H; Lütjens, G; Lutz, Gerhard; Männer, W; Moser, H G; Richter, R H; Rosado-Schlosser, A; Schael, S; Settles, Ronald; Seywerd, H C J; Stierlin, U; Saint-Denis, R; Wolf, G; Alemany, R; Boucrot, J; Callot, O; Cordier, A; Courault, F; Davier, M; Duflot, L; Grivaz, J F; Heusse, P; Jacquet, M; Kim, D W; Le Diberder, F R; Lefrançois, J; Lutz, A M; Musolino, G; Nikolic, I A; Park, H J; Park, I C; Schune, M H; Simion, S; Veillet, J J; Videau, I; Abbaneo, D; Azzurri, P; Bagliesi, G; Batignani, G; Bettarini, S; Bozzi, C; Calderini, G; Carpinelli, M; Ciocci, M A; Ciulli, V; Dell'Orso, R; Fantechi, R; Ferrante, I; Foà, L; Forti, F; Giassi, A; Giorgi, M A; Gregorio, A; Ligabue, F; Lusiani, A; Marrocchesi, P S; Messineo, A; Rizzo, G; Sanguinetti, G; Sciabà, A; Spagnolo, P; Steinberger, Jack; Tenchini, Roberto; Tonelli, G; Triggiani, G; Vannini, C; Verdini, P G; Walsh, J; Betteridge, A P; Blair, G A; Bryant, L M; Cerutti, F; Gao, Y; Green, M G; Johnson, D L; Medcalf, T; Mir, L M; Perrodo, P; Strong, J A; Bertin, V; Botterill, David R; Clifft, R W; Edgecock, T R; Haywood, S; Edwards, M; Maley, P; Norton, P R; Thompson, J C; Bloch-Devaux, B; Colas, P; Duarte, H; Emery, S; Kozanecki, Witold; Lançon, E; Lemaire, M C; Locci, E; Marx, B; Pérez, P; Rander, J; Renardy, J F; Rossowsky, A; Roussarie, A; Schuller, J P; Schwindling, J; Si Mohand, D; Trabelsi, A; Vallage, B; Johnson, R P; Kim, H Y; Litke, A M; McNeil, M A; Taylor, G; Beddall, A; Booth, C N; Boswell, R; Cartwright, S L; Combley, F; Dawson, I; Köksal, A; Letho, M; Newton, W M; Rankin, C; Thompson, L F; Böhrer, A; Brandt, S; Cowan, G D; Feigl, E; Grupen, Claus; Lutters, G; Minguet-Rodríguez, J A; Rivera, F; Saraiva, P; Smolik, L; Van Gemmeren, P; Apollonio, M; Bosisio, L; Della Marina, R; Giannini, G; Gobbo, B; Ragusa, F; Rothberg, J E; Wasserbaech, S R; Armstrong, S R; Bellantoni, L; Elmer, P; Feng, Z; Ferguson, D P S; Gao, Y S; González, S; Grahl, J; Harton, J L; Hayes, O J; Hu, H; McNamara, P A; Nachtman, J M; Orejudos, W; Pan, Y B; Saadi, Y; Schmitt, M; Scott, I J; Sharma, V; Turk, J; Walsh, A M; Wu Sau Lan; Wu, X; Yamartino, J M; Zheng, M; Zobernig, G
1996-01-01
A data sample of about 3.0 million hadronic Z decays collected by the ALEPH experiment at LEP in the years 1991 through 1994, is used to make an inclusive selection of B~hadron events. In this event sample 4227 \\pm 140 \\pm 252 B^* mesons in the decay B^* \\to B \\gamma and 1944 \\pm 108 \\pm 161 B^{**} mesons decaying into a B~meson and a charged pion are reconstructed. For the well established B^* meson the following quantities areobtained: \\Delta M = M_{B^*} - M_{B} = (45.30\\pm 0.35\\pm 0.87)~\\mathrm{MeV}/c^2 and N_{B^*}/(N_B+N_{B^*}) = (77.1 \\pm 2.6 \\pm 7.0)\\%. The angular distribution of the photons in the B^* rest frame is used to measure the relative contribution of longitudinal B^* polarization states to be \\sigma_L/(\\sigma_L + \\sigma_T)= (33 \\pm 6 \\pm 5)\\%. \\\\ Resonance structure in the M(B\\pi)-M(B) mass difference is observed at (424 \\pm 4 \\pm 10)~\\mathrm{MeV}/c^2. Its shape and position is in agreement with the expectation for B^{**}_{u,d} states decaying into B_{u,d}^{(*)} \\pi^\\pm. The signal is therefo...
Excited-state properties from ground-state DFT descriptors: A QSPR approach for dyes.
Fayet, Guillaume; Jacquemin, Denis; Wathelet, Valérie; Perpète, Eric A; Rotureau, Patricia; Adamo, Carlo
2010-02-26
This work presents a quantitative structure-property relationship (QSPR)-based approach allowing an accurate prediction of the excited-state properties of organic dyes (anthraquinones and azobenzenes) from ground-state molecular descriptors, obtained within the (conceptual) density functional theory (DFT) framework. The ab initio computation of the descriptors was achieved at several levels of theory, so that the influence of the basis set size as well as of the modeling of environmental effects could be statistically quantified. It turns out that, for the entire data set, a statistically-robust four-variable multiple linear regression based on PCM-PBE0/6-31G calculations delivers a R(adj)(2) of 0.93 associated to predictive errors allowing for rapid and efficient dye design. All the selected descriptors are independent of the dye's family, an advantage over previously designed QSPR schemes. On top of that, the obtained accuracy is comparable to the one of the today's reference methods while exceeding the one of hardness-based fittings. QSPR relationships specific to both families of dyes have also been built up. This work paves the way towards reliable and computationally affordable color design for organic dyes. Copyright 2009 Elsevier Inc. All rights reserved.
Energy-Looping Nanoparticles: Harnessing Excited-State Absorption for Deep-Tissue Imaging.
Levy, Elizabeth S; Tajon, Cheryl A; Bischof, Thomas S; Iafrati, Jillian; Fernandez-Bravo, Angel; Garfield, David J; Chamanzar, Maysamreza; Maharbiz, Michel M; Sohal, Vikaas S; Schuck, P James; Cohen, Bruce E; Chan, Emory M
2016-09-27
Near infrared (NIR) microscopy enables noninvasive imaging in tissue, particularly in the NIR-II spectral range (1000-1400 nm) where attenuation due to tissue scattering and absorption is minimized. Lanthanide-doped upconverting nanocrystals are promising deep-tissue imaging probes due to their photostable emission in the visible and NIR, but these materials are not efficiently excited at NIR-II wavelengths due to the dearth of lanthanide ground-state absorption transitions in this window. Here, we develop a class of lanthanide-doped imaging probes that harness an energy-looping mechanism that facilitates excitation at NIR-II wavelengths, such as 1064 nm, that are resonant with excited-state absorption transitions but not ground-state absorption. Using computational methods and combinatorial screening, we have identified Tm(3+)-doped NaYF4 nanoparticles as efficient looping systems that emit at 800 nm under continuous-wave excitation at 1064 nm. Using this benign excitation with standard confocal microscopy, energy-looping nanoparticles (ELNPs) are imaged in cultured mammalian cells and through brain tissue without autofluorescence. The 1 mm imaging depths and 2 μm feature sizes are comparable to those demonstrated by state-of-the-art multiphoton techniques, illustrating that ELNPs are a promising class of NIR probes for high-fidelity visualization in cells and tissue.
Structural Monitoring of the Onset of Excited-State Aromaticity in a Liquid Crystal Phase.
Hada, Masaki; Saito, Shohei; Tanaka, Sei'ichi; Sato, Ryuma; Yoshimura, Masahiko; Mouri, Kazuhiro; Matsuo, Kyohei; Yamaguchi, Shigehiro; Hara, Mitsuo; Hayashi, Yasuhiko; Röhricht, Fynn; Herges, Rainer; Shigeta, Yasuteru; Onda, Ken; Miller, R J Dwayne
2017-11-08
Aromaticity of photoexcited molecules is an important concept in organic chemistry. Its theory, Baird's rule for triplet aromaticity since 1972 gives the rationale of photoinduced conformational changes and photochemical reactivities of cyclic π-conjugated systems. However, it is still challenging to monitor the dynamic structural change induced by the excited-state aromaticity, particularly in condensed materials. Here we report direct structural observation of a molecular motion and a subsequent packing deformation accompanied by the excited-state aromaticity. Photoactive liquid crystal (LC) molecules featuring a π-expanded cyclooctatetraene core unit are orientationally ordered but loosely packed in a columnar LC phase, and therefore a photoinduced conformational planarization by the excited-state aromaticity has been successfully observed by time-resolved electron diffractometry and vibrational spectroscopy. The structural change took place in the vicinity of excited molecules, producing a twisted stacking structure. A nanoscale torque driven by the excited-state aromaticity can be used as the working mechanism of new photoresponsive materials.
Li, Changwei; Yang, Kun; Feng, Yan; Su, Xinyan; Yang, Junyi; Jin, Xiao; Shui, Min; Wang, Yuxiao; Zhang, Xueru; Song, Yinglin; Xu, Hongyao
2009-12-03
Two-photon absorption induced excited state absorption in the solution of a new fluorenyl-based chromophore is investigated by a time-resolved pump-probe technique using femtosecond pulses. With the help of an additional femtosecond open-aperture Z-scan technique, numerical simulations based on a three-energy level model are used to interpret the experimental results, and we determine the nonlinear optical parameters of this new chromophore uniquely. Large two-photon absorption cross section and excited state absorption cross section for singlet excited state are obtained, indicating a good candidate for optical limiting devices. Moreover, the influence of two-beam coupling induced energy transfer in neat N,N'-dimethylformamide solvent is also considered, although this effect is strongly restrained by the instantaneous two-photon absorption.
Bandyopadhyay, Subhajit; Roy, Saswata
2014-01-01
This paper describes an inexpensive experiment to determine the carbonyl stretching frequency of an organic keto compound in its ground state and first electronic excited state. The experiment is simple to execute, clarifies some of the fundamental concepts of spectroscopy, and is appropriate for a basic spectroscopy laboratory course. The…
Excited states behavior of nucleobases in solution: insights from computational studies.
Improta, Roberto; Barone, Vincenzo
2015-01-01
We review the most significant results obtained in the study of isolated nucleobases in solution by quantum mechanical methods, trying to highlight also the most relevant open issues. We concisely discuss some methodological issues relevant to the study of molecular electronic excited molecular states in condensed phases, focussing on the methods most commonly applied to the study of nucleobases, i.e. continuum models as the Polarizable Continuum Model and explicit solvation models. We analyse how the solvent changes the relative energy of the lowest energy excited states in the Franck-Condon region, their minima and the Conical Intersections among the different states, interpreting the experimental optical spectra, both steady state and time-resolved. Several methods are available for accurately including solvent effects in the Franck-Condon region, and for most of the nucleobases the solvent shift on the different excited states can be considered assessed. The study of the excited state decay, both radiative and non-radiative, in solution still poses instead significant theoretical challenges.
Directory of Open Access Journals (Sweden)
Vincenzo Parente
2014-03-01
Full Text Available The scattering of Dirac electrons by topological defects could be one of the most relevant sources of resistance in graphene and at the boundary surfaces of a three-dimensional topological insulator (3D TI. In the long wavelength, continuous limit of the Dirac equation, the topological defect can be described as a distortion of the metric in curved space, which can be accounted for by a rotation of the Gamma matrices and by a spin connection inherited with the curvature. These features modify the scattering properties of the carriers. We discuss the self-energy of defect formation with this approach and the electron cross-section for intra-valley scattering at an edge dislocation in graphene, including corrections coming from the local stress. The cross-section contribution to the resistivity, ρ, is derived within the Boltzmann theory of transport. On the same lines, we discuss the scattering of a screw dislocation in a two-band 3D TI, like Bi1-xSbx, and we present the analytical simplified form of the wavefunction for gapless helical states bound at the defect. When a 3D TI is sandwiched between two even-parity superconductors, Dirac boundary states acquire superconductive correlations by proximity. In the presence of a magnetic vortex piercing the heterostructure, two Majorana states are localized at the two interfaces and bound to the vortex core. They have a half integer total angular momentum each, to match with the unitary orbital angular momentum of the vortex charge.
Kofsky, I. L.; Barrett, J. L.
1985-01-01
Laboratory experiments in which recombined CO, CO2, D2O, OH, N2, H2, and O2 molecules desorb from surfaces in excited internal and translational states are briefly reviewed. Unequilibrated distributions predominate from the principally catalytic metal substrates so far investigated. Mean kinetic energies have been observed up to approx. 3x, and in some cases less than, wall-thermal; the velocity distributions generally vary with emission angle, with non-Lambertian particle fluxes. The excitation state populations are found to depend on surface impurities, in an as yet unexplained way.
DEFF Research Database (Denmark)
Shelby, Megan L.; Lestrange, Patrick J.; Jackson, Nicholas E.
2016-01-01
Photoexcited Nickel(II) tetramesitylporphyrin (NiTMP), like many open-shell metalloporphyrins, relaxes rapidly through multiple electronic states following an initial porphyrin-based excitation, some involving metal centered electronic configuration changes that could be harnessed catalytically......), structural dynamics before thermalization were not resolved due to the similar to 100 ps duration of the available X-ray probe pulse. Using the femtosecond (fs) X-ray pulses of the Linac Coherent Light Source (LCLS), the Ni center electronic configuration from the initial excited state to the relaxed (d...
Pulsed radiation studies of carotenoid radicals and excited states
Energy Technology Data Exchange (ETDEWEB)
Burke, M
2001-04-01
The one-electron reduction potentials of the radical cations of five dietary carotenoids, in aqueous micellar environments, have been obtained from a pulse radiolysis study of electron transfer between the carotenoids and tryptophan radical cations as a function of pH, and lie in the range 980 to 1060 mV. The decays of the carotenoid radical cations suggest a distribution of exponential lifetimes. The radicals persist for up to about one second, depending on the medium and may re-orientate within a biological environment to react with other biomolecules, such as tyrosine, cysteine or ascorbic acid, which was indeed confirmed. Spectral information of carotenoid pigmented liposomes has been collected, subsequently pulse radiolysis was used to generate the radical cations of {beta}-carotene, zeaxanthin and lutein, in unilamellar vesicles of dipalmitoyl phosphatidyl choline. The rate constants for the 'repair' of these carotenoid radical cations by water-soluble vitamin C were found to be similar ({approx}1 x 10{sup 7} M{sup -1}s{sup -1}) for {beta}-carotene and zeaxanthin and somewhat lower ({approx}0.5 x 10{sup 7} M{sup -1}s{sup -1}) for lutein. The results are discussed in terms of the microenvironment of the carotenoids and suggest that for {beta}-carotene, a hydrocarbon carotenoid, the radical cation is able to interact with a water-soluble species even though the parent hydrocarbon carotenoid is probably entirely in the non-polar region of the liposome. Studies investigating the ability of ingested lycopene to protect human lymphoid cells against singlet oxygen and nitrogen dioxide radical mediated cell damage have shown that a high lycopene diet is beneficial in protecting human cells against reactive oxygen species. Triplet states of carotenoids were produced in benzene solvent and their triplet lifetimes were found to depend on the concentration of the parent molecule. The rate constants obtained for ground state quenching correlate with the number
Energy Technology Data Exchange (ETDEWEB)
Datta, Nilanjana, E-mail: n.datta@statslab.cam.ac.uk [Statistical Laboratory, Centre for Mathematical Sciences, University of Cambridge, Wilberforce Road, Cambridge CB3 0WA (United Kingdom); Hsieh, Min-Hsiu, E-mail: Min-Hsiu.Hsieh@uts.edu.au [Centre for Quantum Computation and Intelligent Systems, Faculty of Engineering and Information Technology, University of Technology Sydney, NSW 2007 (Australia); Oppenheim, Jonathan, E-mail: j.oppenheim@ucl.ac.uk [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom); Department of Computer Science and Centre for Quantum Technologies, National University of Singapore, Singapore 119615 (Singapore)
2016-05-15
State redistribution is the protocol in which given an arbitrary tripartite quantum state, with two of the subsystems initially being with Alice and one being with Bob, the goal is for Alice to send one of her subsystems to Bob, possibly with the help of prior shared entanglement. We derive an upper bound on the second order asymptotic expansion for the quantum communication cost of achieving state redistribution with a given finite accuracy. In proving our result, we also obtain an upper bound on the quantum communication cost of this protocol in the one-shot setting, by using the protocol of coherent state merging as a primitive.
Bound states of water in gelatin discriminated by near-infrared spectroscopy
Otsuka, Yukiko; Shirakashi, Ryo; Hirakawa, Kazuhiko
2017-11-01
By near-infrared spectroscopy, we classified water molecules in hydrated gelatin membranes in a drying process. Absorbance spectra in the frequency range of 4500–5500 cm‑1 were resolved into three peaks, S0, S1, and S2, that correspond to water molecules with different hydrogen bond states. From the areas of the absorbance peaks as a function of the water content of gelatin, together with the information on the freezing properties of water measured by differential scanning calorimetry, we found that, when the water content is less than 20%, free water disappears and only weakly and strongly bound waters remain. We also found that the weakly bound water consists of S0, S1, and S2 water molecules with a simple composition of \\text{S}0:\\text{S}1:\\text{S}2 ≈ 1:2:0. Using this information, most of the freezable water was determined to be free water. Our classification provides a simple method of estimating the retention and freezing properties of processed foods or drugs by infrared spectroscopy.
The effect of bound states on X-ray Thomson scattering for partially ionized plasmas
Nilsen, J; Cheng, K T
2013-01-01
X-ray Thomson scattering is being developed as a method to measure the temperature, electron density, and ionization state of high energy density plasmas such as those used in inertial confinement fusion. X-ray laser sources have always been of interest because of the need to have a bright monochromatic x-ray source to overcome plasma emission and eliminate other lines in the background that complicate the analysis. With the advent of the xray free electron laser (X-FEL) at the SLAC Linac Coherent Light Source (LCLS) and other facilities coming online worldwide, we now have such a source available in the keV regime. Most Thomson scattering codes used to model experimental data greatly simplify or neglect the contributions of the bound electrons to the scattered intensity. In this work we take the existing models of Thomson scattering that include elastic ion-ion scattering and inelastic electron-electron scattering and add the contribution of bound electrons in the partially ionized plasmas. To date, most exp...
Diabetes Among United States-Bound Adult Refugees, 2009-2014.
Benoit, Stephen R; Gregg, Edward W; Zhou, Weigong; Painter, John A
2016-12-01
We reported diabetes prevalence among all US-bound adult refugees and assessed factors associated with disease. We analyzed overseas medical evaluations of US-bound refugees from 2009 through 2014 by using CDC's Electronic Disease Notification System. We identified refugees with diabetes by searching for diabetes-related keywords and medications in examination forms with text-parsing techniques. Age-adjusted prevalence rates were reported and factors associated with diabetes were assessed by using logistic regression. Of 248,850 refugees aged ≥18 years examined over 5 years, 5767 (2.3 %) had diabetes. Iraqis had the highest crude (5.1 %) and age-adjusted (8.9 %) prevalence of disease. Higher age group and body mass index were associated with diabetes in all regions. Diabetes prevalence varied by refugee nationality. Although the absolute rates were lower than rates in the United States, the prevalence is still concerning given the younger age of the population and their need for health services upon resettlement.
Kalchmair, Stefan; Gansch, Roman; Genevet, Patrice; Zederbauer, Tobias; MacFarland, Donald; Detz, Hermann; Andrews, Aaron Maxwell; Schrenk, Werner; Strasser, Gottfried; Capasso, Federico; Loncar, Marko
2016-04-01
Photonic crystal slabs have been subject to research for more than a decade, yet the existence of bound states in the radiation continuum (BICs) in photonic crystals has been reported only recently [1]. A BIC is formed when the radiation from all possible channels interferes destructively, causing the overall radiation to vanish. In photonic crystals, BICs are the result of accidental phase matching between incident, reflected and in-plane waves at seemingly random wave vectors [2]. While BICs in photonic crystals have been discussed previously using reflection measurements, we reports for the first time in-situ measurements of the bound states in the continuum in photonic crystal slabs. By embedding a photodetector into a photonic crystal slab we were able to directly observe optical BICs. The photonic crystal slabs are processed from a GaAs/AlGaAs quantum wells heterostructure, providing intersubband absorption in the mid-infrared wavelength range. The generated photocurrent is collected via doped contact layers on top and bottom of the suspended photonic crystal slab. We were mapping out the photonic band structure by rotating the device and by acquiring photocurrent spectra every 5°. Our measured photonic bandstructure revealed several BICs, which was confirmed with a rigorously coupled-wave analysis simulation. Since coupling to external fields is suppressed, the photocurrent measured by the photodetector vanishes at the BIC wave vector. To confirm the relation between the measured photocurrent and the Q-factor we used temporal coupled mode theory, which yielded an inverse proportional relation between the photocurrent and the out-coupling loss from the photonic crystal. Implementing a plane wave expansion simulation allowed us to identify the corresponding photonic crystal modes. The ability to directly measure the field intensity inside the photonic crystal presents an important milestone towards integrated opto-electronic BIC devices. Potential
Variation of excited-state dynamics in trifluoromethyl functionalized C60 fullerenes.
Park, Jaehong; Ramirez, Jessica J; Clikeman, Tyler T; Larson, Bryon W; Boltalina, Olga V; Strauss, Steven H; Rumbles, Garry
2016-08-17
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 (ΦISC), 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 ΦISC, therefore decreasing the average excited-state lifetime (τavg) by about 5 orders of magnitude compared to that of C60/4-1 and C60/6-2 (τavg ≈ 17 μs and 54 μs for C60/4-1 and C60/6-2, respectively, whereas τavg ≈ 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.
Variation of excited-state dynamics in trifluoromethyl functionalized C _{60} 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
2016-01-01
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.
Tracking the charge and spin dynamics of electronic excited states in inorganic complexes
Gaffney, Kelly
2015-03-01
Inorganic complexes have many advantageous properties for solar energy applications, including strong visible absorption and photocatalytic activity. Whether used as a photocatalyst or a photosensitizer, the lifetime of electronic excited states and the earth abundance of the molecular components represent a key property for solar energy applications. These dual needs have undermined the usefulness of many coordination compounds. Isoelectronic iron and ruthenium based complexes represent a clear example. Ru-polypyridal based molecules have been the workhorse of solar energy related research and dye sensitized solar cells for decades, but the replacement of low abundance Ru with Fe leads to million-fold reductions in metal to ligand charge transfer (MLCT) excited state lifetimes. Understanding the origin of this million-fold reduction in lifetime and how to control excited state relaxation in 3d-metal complexes motivates the work I will discuss. We have used the spin sensitivity of hard x-ray fluorescence spectroscopy and the intense femtosecond duration pulses generated by the LCLS x-ray laser to probe the spin dynamics in a series of electronically excited [Fe(CN)6-2N(2,2'-bipyridine)N]2 N - 4 complexes, with N = 1-3. These femtosecond resolution measurements demonstrate that modification of the solvent and ligand environment can lengthen the MLCT excited state lifetime by more than two orders of magnitude. They also verify the role of triplet ligand field excited states in the spin crossover dynamics from singlet to quintet spin configurations. Work supported by the AMOS program within the Chemical Sciences, Geosciences, and Biosciences Division of the Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy.
Papanikolaou, Panagiotis A; Tkachenko, Nikolai V
2013-08-21
The ultrafast dynamics of six homoleptic Cu(I)-complexes and their respective ligands was examined through time-resolved electronic absorption spectroscopy in the subpicosecond time domain, in a variety of solvents, and at different excitation wavelengths. Results indicate that after excitation of the complexes in the blue part of the spectrum, the initially formed intraligand (IL) singlet excited state decays via two pathways yielding simultaneously both the lower-lying MLCT excited state and the ligand locally excited triplet state. The latter is also observed in the case of the free ligands and relaxes back to the ground state in a timescale of 40 ps. Excitation in the red part results in the formation of the MLCT excited state of the complexes which decays to the ground state through the same intraligand triplet excited state. The solvent viscosity does not affect the overall relaxation kinetics. The short time constant observed for the intersystem crossing of the MLCT singlet excited state is discussed in terms of the contribution of the d-orbitals of copper to the wavefunction of these states.
Energy Technology Data Exchange (ETDEWEB)
Wang,J.; Eldo, J.; Kantrowitz, E.
2007-01-01
The allosteric enzyme aspartate transcarbamoylase (ATCase) exists in two conformational states. The enzyme, in the absence of substrates is primarily in the low-activity T state, is converted to the high-activity R state upon substrate binding, and remains in the R state until substrates are exhausted. These conformational changes have made it difficult to obtain structural data on R-state active-site complexes. Here we report the R-state structure of ATCase with the substrate Asp and the substrate analog phosphonoactamide (PAM) bound. This R-state structure represents the stage in the catalytic mechanism immediately before the formation of the covalent bond between the nitrogen of the amino group of Asp and the carbonyl carbon of carbamoyl phosphate. The binding mode of the PAM is similar to the binding mode of the phosphonate moiety of N-(phosphonoacetyl)-l-aspartate (PALA), the carboxylates of Asp interact with the same residues that interact with the carboxylates of PALA, although the position and orientations are shifted. The amino group of Asp is 2.9 {angstrom} away from the carbonyl oxygen of PAM, positioned correctly for the nucleophilic attack. Arg105 and Leu267 in the catalytic chain interact with PAM and Asp and help to position the substrates correctly for catalysis. This structure fills a key gap in the structural determination of each of the steps in the catalytic cycle. By combining these data with previously determined structures we can now visualize the allosteric transition through detailed atomic motions that underlie the molecular mechanism.
The MRSDCI/CIS study of excited electronic states of the SF 2 radical
Liu, Y.-J.; Huang, M.-B.; Zhou, X.; Yu, S.
2001-09-01
The vertical ( Tv) and adiabatic ( T0) excitation energies for singlet electronic excited states of the SF 2 radical have been calculated by using the multireference single and double excitation configuration interaction (MRSDCI) method and aug-cc-pVTZ basis sets augmented by Rydberg functions. The MRSDCI Tv calculations indicate that the X1A1, 1 1A2, 1 1B1, 2 1B1, 2 1A2, 2 1A1, 3 1B1, 4 1B1, 3 1A1, and 1 1B2 states are the 10 lowest-lying singlet states. Based on the MRSDCI//CIS T0 calculations (using CIS optimized geometries for excited states), the A, B, C, E, F, G, H, and I states of SF 2 are assigned to 1 1B1, 2 1B1, 3 1B1, 2 1A2, 2 1A1, 3 1A1, 4 1B1, and 1 1B2, respectively.
The structure of low-lying states in ${}^{140}$Sm studied by Coulomb excitation
Klintefjord, M.; Görgen, A.; Bauer, C.; Bello Garrote, F.L.; Bönig, S.; Bounthong, B.; Damyanova, A.; Delaroche, J.P.; Fedosseev, V.; Fink, D.A.; Giacoppo, F.; Girod, M.; Hoff, P.; Imai, N.; Korten, W.; Larsen, A.C.; Libert, J.; Lutter, R.; Marsh, B.A.; Molkanov, P.L.; Naïdja, H.; Napiorkowski, P.; Nowacki, F.; Pakarinen, J.; Rapisarda, E.; Reiter, P.; Renstrøm, T.; Rothe, S.; Seliverstov, M.D.; Siebeck, B.; Siem, S.; Srebrny, J.; Stora, T.; Thöle, P.; Tornyi, T.G.; Tveten, G.M.; Van Duppen, P.; Vermeulen, M.J.; Voulot, D.; Warr, N.; Wenander, F.; De Witte, H.; Zielińska, M.
2016-05-02
The electromagnetic structure of $^{140}$Sm was studied in a low-energy Coulomb excitation experiment with a radioactive ion beam from the REX-ISOLDE facility at CERN. The $2^+$ and $4^+$ states of the ground-state band and a second $2^+$ state were populated by multi-step excitation. The analysis of the differential Coulomb excitation cross sections yielded reduced transition probabilities between all observed states and the spectroscopic quadrupole moment for the $2_1^+$ state. The experimental results are compared to large-scale shell model calculations and beyond-mean-field calculations based on the Gogny D1S interaction with a five-dimensional collective Hamiltonian formalism. Simpler geometric and algebraic models are also employed to interpret the experimental data. The results indicate that $^{140}$Sm shows considerable $\\gamma$ softness, but in contrast to earlier speculation no signs of shape coexistence at low excitation energy. This work sheds more light on the onset of deformation and collectivit...
Excited State Structural Dynamics of Carotenoids and ChargeTransfer Systems
Energy Technology Data Exchange (ETDEWEB)
Van Tassle, Aaron Justin [Univ. of California, Berkeley, CA (United States)
2006-01-01
This dissertation describes the development andimplementation of a visible/near infrared pump/mid-infrared probeapparatus. Chapter 1 describes the background and motivation ofinvestigating optically induced structural dynamics, paying specificattention to solvation and the excitation selection rules of highlysymmetric molecules such as carotenoids. Chapter 2 describes thedevelopment and construction of the experimental apparatus usedthroughout the remainder of this dissertation. Chapter 3 will discuss theinvestigation of DCM, a laser dye with a fluorescence signal resultingfrom a charge transfer state. By studying the dynamics of DCM and of itsmethyl deuterated isotopomer (an otherwise identical molecule), we areable to investigate the origins of the charge transfer state and provideevidence that it is of the controversial twisted intramolecular (TICT)type. Chapter 4 introduces the use of two-photon excitation to the S1state, combined with one-photon excitation to the S2 state of thecarotenoid beta-apo-8'-carotenal. These 2 investigations show evidencefor the formation of solitons, previously unobserved in molecular systemsand found only in conducting polymers Chapter 5 presents an investigationof the excited state dynamics of peridinin, the carotenoid responsiblefor the light harvesting of dinoflagellates. This investigation allowsfor a more detailed understanding of the importance of structuraldynamics of carotenoids in light harvesting.
WIERSEMA, WP; SCHLATMANN, AR; MORGENSTERN, R
1994-01-01
The average deflection of a laser excited, divergent sodium beam with a broad velocity distribution is measured by means of a Langmuir-Taylor detector and exploited for determining the absolute density of the excited state in the interaction area. Simulations of the excitation and deflection process
Hyperon-nucleon bound states and electroproduction of strangeness on light nuclei.
Energy Technology Data Exchange (ETDEWEB)
Dohrmann, F.; Abbott, D.; Ahmidouch, A.; Ambrozewicz, P.; Armstrong, C. S.; Arrington, J.; Bailey, K.; Cummings, W. J.; Gao, H.; Garrow, K.; Geesaman, D. F.; Hafidi, K.; Hansen, J. O.; Jackson, H. E.; Mueller, B.; O' Neill, T. G.; Potterveld, D.; Reimer, P. E.; Reinhold, J.; Zeidman, B.
2002-06-25
The A(e,e{prime}K{sup +})Y X reaction has been investigated in Hall C at Jefferson Lab. Data were taken for Q{sup 2} {approx} 0.35 and 0.5 GeV{sup 2} at a beam energy of 3.245 GeV for {sup 1}H, {sup 2}H, {sup 3}He and {sup 4}He, C and Al targets. The missing mass spectra are fitted with Monte Carlo simulations including {Lambda}, {Sigma}{sup 0}, {Sigma}{sup -} hyperon production. Models for quasifree production are compared to the data, excess yields close to threshold are attributed to FSI. Evidence for {Lambda}-hypernuclear bound states is seen for {sup 3,4}He targets.
Bound state properties of ABC-stacked trilayer graphene quantum dots.
Xiong, Haonan; Jiang, Wentao; Song, Yipu; Duan, Luming
2017-06-01
The few-layer graphene quantum dot provides a promising platform for quantum computing with both spin and valley degrees of freedom. Gate-defined quantum dots in particular can avoid noise from edge disorders. In connection with the recent experimental efforts (Song et al 2016 Nano Lett. 16 6245), we investigate the bound state properties of trilayer graphene (TLG) quantum dots (QDs) through numerical simulations. We show that the valley degeneracy can be lifted by breaking the time reversal symmetry through the application of a perpendicular magnetic field. The spectrum under such a potential exhibits a transition from one group of Landau levels to another group, which can be understood analytically through perturbation theory. Our results provide insight into the transport property of TLG QDs, with possible applications to study of spin qubits and valleytronics in TLG QDs.
Toward the Application of Three-Dimensional Approach to Few-body Atomic Bound States
Directory of Open Access Journals (Sweden)
Hadizadeh M.R.
2010-04-01
Full Text Available The ﬁrst step toward the application of an eﬀective non partial wave (PW numerical approach to few-body atomic bound states has been taken. The two-body transition amplitude which appears in the kernel of three-dimensional Faddeev-Yakubovsky integral equations is calculated as function of two-body Jacobi momentum vectors, i.e. as a function of the magnitude of initial and ﬁnal momentum vectors and the angle between them. For numerical calculation the realistic interatomic interactions HFDHE2, HFD-B, LM2M2 and TTY are used. The angular and momentum dependence of the fully oﬀ-shell transition amplitude is studied at negative energies. It has been numerically shown that, similar to the nuclear case, the transition amplitude exhibits a characteristic angular behavior in the vicinity of 4He dimer pole.
Quantum chromodynamics and the dynamics of hadrons. [Review, bound state, perturbation theory
Energy Technology Data Exchange (ETDEWEB)
Brodsky, S.J.
1979-03-01
The application of perturbative quantum chromodynamics to the dynamics of hadrons at short distance is reviewed, with particular emphasis on the role of the hadronic bound state. A number of new applications are discussed, including the modification to QCD scaling violations in structure functions due to hadronic binding; a discussion of coherence and binding corrections to the gluon and sea-quark distributions; QCD radiative corrections to dimensional counting rules for exclusive processes and hadronic form factors at large momentum transfer; generalized counting rules for inclusive processes; the special role of photon-induced reactions in QCD, especially applications to jet production in photon-photon collisions, and photon production at large transverse momentum. Also presented is a short review of the central problems in large P/sub T/ hadronic reactions and the distinguishing characteristics of gluon and quark jets. 163 references.
Bound state properties of ABC-stacked trilayer graphene quantum dots
Xiong, Haonan; Jiang, Wentao; Song, Yipu; Duan, Luming
2017-06-01
The few-layer graphene quantum dot provides a promising platform for quantum computing with both spin and valley degrees of freedom. Gate-defined quantum dots in particular can avoid noise from edge disorders. In connection with the recent experimental efforts (Song et al 2016 Nano Lett. 16 6245), we investigate the bound state properties of trilayer graphene (TLG) quantum dots (QDs) through numerical simulations. We show that the valley degeneracy can be lifted by breaking the time reversal symmetry through the application of a perpendicular magnetic field. The spectrum under such a potential exhibits a transition from one group of Landau levels to another group, which can be understood analytically through perturbation theory. Our results provide insight into the transport property of TLG QDs, with possible applications to study of spin qubits and valleytronics in TLG QDs.
Dyba, Marcus; Hell, Stefan W
2003-09-01
Saturated stimulated-emission depletion (STED) of a fluorescent marker has been shown to break the diffraction barrier in far-field fluorescence microscopy and to facilitate spatial resolution down to a few tens of nanometers. Here we investigate the photostability of a fluorophore that, in this concept, is repeatedly excited and depleted by synchronized laser pulses. Our study of bacteria labeled with RH-414, a membrane marker, reveals that increasing the duration of the STED pulse from approximately 10 to 160 ps fundamentally improves the photostability of the dye. At the same time the STED efficiency is maintained. The observed photobleaching of RH-414 is due primarily to multiphoton absorption from its ground state. One can counteract photobleaching by employing STED pulses that range from 150 ps to approximately half of the lifetime of the excited state. The results also have implications for multiphoton excitation microscopy.
Conformational analysis of acetamide in the ground and lowest excited electronic states
Tukachev, N. V.; Bataev, V. A.; Godunov, I. A.
2017-05-01
For acetamide molecule (CH3CONH2) in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states calculations of equilibrium geometry parameters, harmonic vibrational frequencies and barriers to conformational transitions (also conformer energy differences in excited states) using following ab initio methods: MP2, CCSD(T), CASSCF, CASPT2 and MRCI were performed. One-, two- and three-dimensional potential energy surface (PES) sections by different large amplitude motions (LAM) coordinates were calculated by means of MP2/aug-cc-pVTZ (S0) and CASPT2/cc-pVTZ (S1, T1). As a result of electronic excitation, both CCON and CNH2 fragments become pyramidal. On 2D PES sections by torsion (CN) and inversion coordinates there are six minima forming three pairs of enantiomers. Using PES sections different anharmonic vibrational problems were solved and the frequencies of large amplitude vibrations were estimated.
First experimental evidence of 2He decay from 18Ne excited states
Rapisarda, E; Cardella, G; De Napoli, M; Raciti, G; Sfienti, C
2010-01-01
Two-proton decay from 18Ne excited states has been studied by complete kinematical detection of the decay products. The 18Ne nucleus has been produced as a radioactive beam by 20Ne projectile fragmentation at 45 AMeV on a 9Be target, using the FRIBs in-flight facility of the LNS. The 18Ne at 33 AMeV incident energy has been excited via Coulomb excitation on a natPb target. The correlated 2p emission has been disentangled from the uncorrelated 2p emission using a high granularity particle detector setup allowing the reconstruction of momentum and angle correlations of the two emitted protons. The obtained results unambiguously show that the 6.15 MeV 18Ne state two-proton decay proceeds through 2He emission (31%) and democratic or virtual sequential decay (69%).
Selective two-photon excitation of a vibronic state by correlated photons.
Oka, Hisaki
2011-03-28
We theoretically investigate the two-photon excitation of a molecular vibronic state by correlated photons with energy anticorrelation. A Morse oscillator having three sets of vibronic states is used, as an example, to evaluate the selectivity and efficiency of two-photon excitation. We show that a vibrational mode can be selectively excited with high efficiency by the correlated photons, without phase manipulation or pulse-shaping techniques. This can be achieved by controlling the quantum correlation so that the photon pair concurrently has two pulse widths, namely, a temporally narrow width and a spectrally narrow width. Though this concurrence is seemingly contradictory, we can create such a photon pair by tailoring the quantum correlation between two photons.
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
2014-06-06
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.
Mukherjee, Nandini; Perreault, William E.; Zare, Richard N.
2017-07-01
We present a multi-color ladder excitation scheme that exploits Stark-induced adiabatic Raman passage to selectively populate a highly excited vibrational level of a molecule. We suggest that this multi-color coherent ladder excitation provides a practical way of accessing levels near the vibrational dissociation limit as well as the dissociative continuum, which would allow the generation of an entangled pair of fragments with near-zero relative kinetic energy. Specifically, we consider four- and six-photon coherent excitation of molecular hydrogen to high vibrational levels via intermediate vibrational levels, which are pairwise coupled by two-photon resonant interaction. Using a sequence of three partially overlapping, single-mode, nanosecond laser pulses we show that the sixth vibrational level of H2, which is too weakly coupled to be easily accessed by direct two-photon Raman excitation from the ground vibrational level, can be efficiently populated without leaving any population stranded in the intermediate level. Furthermore, we show that the fourteenth vibrational level of H2, which is the highest vibrational level in the ground electronic state with a binding energy of 22 meV, can be efficiently and selectively populated using a sequence of four pulses. The present technique offers the unique possibility of preparing entangled quantum states of H atoms without resorting to an ultracold system.
Cocca, Leandro H Z; Oliveira, Taise M A; Gotardo, Fernando; Teles, Amanda V; Menegatti, Ricardo; Siqueira, Jonathas P; Mendonça, Cleber R; Bataus, Luiz A M; Ribeiro, Anderson O; Souza, Thalita F M; Souza, Guilherme R L; Gonçalves, Pablo J; De Boni, Leonardo
2017-10-01
Herein we present the excited state dynamic of zinc and aluminum tetracarboxy-phthalocyanines (ZnPc and AlPc) and its application in the photodynamic inactivation (PDI) of Bovine herpesvirus type 1 (BoHV-1) in vitro. The excited state dynamic provides valuable data to describe the excited state properties of potential optical limiters and/or photosensitizers (PSs), such as: the excited state cross-sections, fluorescence lifetime and triplet state quantum yield. The excited state characterization was performed using three different Z-scan techniques: Single Pulse, White Light Continuum and Pulse Train. Considering the photodynamic inactivation of BoHV-1, an initial viral suspension containing 10 5.75 TCID 50 /mL was incubated with the PSs for 1h at 37°C under agitation and protected from light. The samples were placed in microtiter plates and irradiated (180mW/cm 2 ). During irradiation, a sample was taken every 15min and the viability of the virus was evaluated. The results show that both phthalocyanines were efficient against viruses. However, a higher photodynamic efficiency was observed by ZnPc, which can be attributed to its higher triplet and singlet quantum yields. The results presented here are important for animal health (treatment of BoHV-1) and also open up a field of studies to use AlPc and ZnPc as potential agents against a wide range of microorganisms of veterinary interest. Copyright © 2017 Elsevier B.V. All rights reserved.
Excited-State N2 Dissociation Pathway on Fe-Functionalized Au.
Martirez, John Mark P; Carter, Emily A
2017-03-29
Localized surface plasmon resonances (LSPRs) offer the possibility of light-activated chemical catalysis on surfaces of strongly plasmonic metal nanoparticles. This technology relies on lower-barrier bond formation and/or dissociation routes made available through energy transfer following the eventual decay of LSPRs. The coupling between these decay processes and a chemical trajectory (nuclear motion, charge-transfer, intersystem crossing, etc.) dictates the availability of these alternative (possibly lower barrier) excited-state channels. The Haber-Bosch method of NH3 synthesis from N2 and H2 is notoriously energy intensive. This is due to the difficulty of N2 dissociation despite the overall reaction being thermodynamically favorable at ambient temperatures and pressures. LSPRs may provide means to improve the kinetics of N2 dissociation via induced resonance electronic excitation. In this work, we calculate, via embedded n-electron valence second-order perturbation theory within the density functional embedding theory, the excited-state potential energy surfaces for dissociation of N2 on an Fe-doped Au(111) surface. This metal alloy may take advantage simultaneously of the strong LSPR of Au and the catalytic activity of Fe toward N2 dissociation. We find the ground-state dissociation activation energy to be 4.74 eV/N2, with Fe as the active site on the surface. Consecutive resonance energy transfers (RETs) may be accessed due to the availability of many electronically excited states with intermediate energies arising from the metal surface that may couple to states induced by the Fe-dopant and the adsorbate molecule, and crossing between excited states may effectively lower the dissociation barrier to 1.33 eV. Our work illustrates that large energetic barriers, prohibitive toward chemical reaction, may be overcome through multiple RETs facilitating an otherwise difficult chemical process.
Existence of Majorana bound states near impurities in the case of a small superconducting gap
Chuburin, Yu. P.
2017-05-01
We consider the edge states of a 2D topological insulator in the presence of the Zeeman field and in proximity to a s-wave superconductor. We analytically show that two linearly independent Majorana bound states (MBSs) can appear near the impurity located in a small region in which both the pairing parameter Δ and the Zeeman field M may be changed. We find two conditions for the existence of the MBSs: firstly, | Δ | ≈ | M | , ie, the superconducting gap in the spectrum should be sufficiently small; secondly, the absolute value of the average w of the impurity potential should have a certain value; the last condition is necessary. The equation | Δ | = | M | determines the boundary of the topological phase of the system, thus the system as a whole must be close to this boundary in relation to the parameters. If the same is true for the impurity region, then the second condition has the form w ≈ ± v / 2 where v is the edge states velocity. In this case, the electron transmission probability is equal to 1 for energies close to zero.
Bound states in nanoscale graphene quantum dots in a continuous graphene sheet
Qiao, Jia-Bin; Jiang, Hua; Liu, Haiwen; Yang, Hong; Yang, Ning; Qiao, Kai-Yao; He, Lin
2017-02-01
Considerable efforts have been made to trap massless Dirac fermions in a graphene monolayer, but only quasibound states have been realized in continuous graphene sheets up to now. Here, we demonstrate the realization of bound states in nanoscale graphene quantum dots (GQDs) in a continuous graphene sheet. The GQDs are electronically isolated from the surrounding continuous graphene sheet by circular boundaries, which are generated by strong coupling between graphene and the substrate. By using scanning tunneling microscopy (STM), we observe single-electron charging states of the GQDs, seen as Coulomb oscillations in the tunneling conductance. The evolution of single-electron tunneling of the GQDs between the Coulomb blockade regime and the Coulomb staircase regime is observed by tuning the STM tip-sample distances. Spatial maps of the local electronic densities reveal concentric rings inside the GQDs with each ring corresponding to a single Coulomb oscillation of the tunneling spectra. These results indicate explicitly that the electrons are completely trapped inside the nanoscale GQDs.
Before there was light : Excited state dynamics in luminescent (nano)materials
Rabouw, F.T.|info:eu-repo/dai/nl/413318036
2015-01-01
In this thesis we examine two types of luminescent materials: colloidal semiconductor nanocrystals (also known as quantum dots), and crystals doped with lanthanide ions. These materials convert one color of light to another. By investigating the dynamics of the excited state, we gain new insights
Excited states populated via nucleon transfer in the reaction [sup 32]S+[sup 208]Pb
Energy Technology Data Exchange (ETDEWEB)
Corradi, L.; Petrache, C.M.; Ackermann, D.; De Angelis, G.; Moreno, H.; Napoli, D.R.; Spolaore, P.; Stefanini, A.M. (INFN, Lab. Nazionali di Legnaro (Italy)); Beghini, S.; Montagnoli, G.; Scarlassara, F.; Segato, G.F.; Signorini, C. (Padua Univ. (Italy). Dipt. di Fisica INFN, Padua (Italy)); Pollarolo, G. (Turin Univ. (Italy). Dipt. di Fisica INFN, Turin (Italy))
1993-01-01
The population strengths of excited states in nuclei produced via transfer reactions in the 185 MeV[sup 32]S+[sup 208]Pb reaction have been investigated by heavy-ion-[gamma] coincidence techniques. The cross sections extracted from the [gamma] spectra, have been analyzed in the framework of the Complex WKB approximation theory. (orig.).
Discrete excitation of mode pulses using a diode-pumped solid-state digital laser
CSIR Research Space (South Africa)
Ngcobo, Sandile
2016-02-01
Full Text Available In this paper, we experimentally demonstrate novel method of generating discrete excitation of on-demand Lagaurre-Gaussian (LG) mode pulses, in a diode pumped solid-state digital laser. The digital laser comprises of an intra-cavity spatial light...
Supporting Information for the article entitled, “Excited State Charge ...
Indian Academy of Sciences (India)
Supporting Information for the article entitled, “Excited State Charge Transfer Reaction in (Mixed Solvent + Electrolyte) Systems: Role of Reactant-Solvent and ... S2: Composition dependence of the reaction time (, upper panels) and long time ( , lower panels) constants obtained from bi-exponential fit of the collected LE ...
Temperature dependent excited state relaxation of a red emitting DNA-templated silver nanocluster
DEFF Research Database (Denmark)
Cerretani, Cecilia; Carro-Temboury, Miguel R.; Krause, Stefan
2017-01-01
The nanosecond excited state temporal and spectral relaxation of a purified, red-emitting DNA-templated silver nanocluster (DNA–AgNC) was characterized as a function of temperature. The findings are explained by introducing a phenomenological electronic structure diagram. The reproducibility...
Ponderomotive dressing of doubly-excited states with intensity-controlled laser light
Directory of Open Access Journals (Sweden)
Ding Thomas
2013-03-01
Full Text Available We laser-dress several doubly-excited states in helium. Tuning the coupling-laser intensity from perturbative to the strong-coupling regime, we are able to measure phases imprinted on the two-electron wavefunctions, and observe a new continuum coupling mechanism.
Symmetry-breaking intramolecular charge transfer in the excited state of meso-linked BODIPY dyads
Whited, Matthew T.
2012-01-01
We report the synthesis and characterization of symmetric BODIPY dyads where the chromophores are attached at the meso position, using either a phenylene bridge or direct linkage. Both molecules undergo symmetry-breaking intramolecular charge transfer in the excited state, and the directly linked dyad serves as a visible-light-absorbing analogue of 9,9′-bianthryl.
Fractionalized excitations in the spin-liquid state of a kagome-lattice antiferromagnet.
Han, Tian-Heng; Helton, Joel S; Chu, Shaoyan; Nocera, Daniel G; Rodriguez-Rivera, Jose A; Broholm, Collin; Lee, Young S
2012-12-20
The experimental realization of quantum spin liquids is a long-sought goal in physics, as they represent new states of matter. Quantum spin liquids cannot be described by the broken symmetries associated with conventional ground states. In fact, the interacting magnetic moments in these systems do not order, but are highly entangled with one another over long ranges. Spin liquids have a prominent role in theories describing high-transition-temperature superconductors, and the topological properties of these states may have applications in quantum information. A key feature of spin liquids is that they support exotic spin excitations carrying fractional quantum numbers. However, detailed measurements of these 'fractionalized excitations' have been lacking. Here we report neutron scattering measurements on single-crystal samples of the spin-1/2 kagome-lattice antiferromagnet ZnCu(3)(OD)(6)Cl(2) (also called herbertsmithite), which provide striking evidence for this characteristic feature of spin liquids. At low temperatures, we find that the spin excitations form a continuum, in contrast to the conventional spin waves expected in ordered antiferromagnets. The observation of such a continuum is noteworthy because, so far, this signature of fractional spin excitations has been observed only in one-dimensional systems. The results also serve as a hallmark of the quantum spin-liquid state in herbertsmithite.
Ab initio excited states from the in-medium similarity renormalization group
Parzuchowski, N. M.; Morris, T. D.; Bogner, S. K.
2017-04-01
We present two new methods for performing ab initio calculations of excited states for closed-shell systems within the in-medium similarity renormalization group (IMSRG) framework. Both are based on combining the IMSRG with simple many-body methods commonly used to target excited states, such as the Tamm-Dancoff approximation (TDA) and equations-of-motion (EOM) techniques. In the first approach, a two-step sequential IMSRG transformation is used to drive the Hamiltonian to a form where a simple TDA calculation (i.e., diagonalization in the space of 1 p 1 h excitations) becomes exact for a subset of eigenvalues. In the second approach, EOM techniques are applied to the IMSRG ground-state-decoupled Hamiltonian to access excited states. We perform proof-of-principle calculations for parabolic quantum dots in two dimensions and the closed-shell nuclei 16O and 22O. We find that the TDA-IMSRG approach gives better accuracy than the EOM-IMSRG when calculations converge, but it is otherwise lacking the versatility and numerical stability of the latter. Our calculated spectra are in reasonable agreement with analogous EOM-coupled-cluster calculations. This work paves the way for more interesting applications of the EOM-IMSRG approach to calculations of consistently evolved observables such as electromagnetic strength functions and nuclear matrix elements, and extensions to nuclei within one or two nucleons of a closed shell by generalizing the EOM ladder operator to include particle-number nonconserving terms.
Polarization of the excited states of twisted ethylene in a non-symmetrical environment
Zijlstra, R.W J; van Duijnen, P.T.; de Vries, Alex
1996-01-01
The polarization behavior of the low lying excited states in the vicinity of the perpendicularly twisted (D-2d) ethylene has been investigated in a quantum mechanical CISD approach, in which the quantum system was embedded in a polarized dielectric continuum modeling a non-symmetrical distribution
Excited-state spectroscopy of singly, doubly and triply-charmed baryons from lattice QCD
Padmanath, M; Mathur, Nilmani; Peardon, Michael
2013-01-01
We present the ground and excited state spectra of singly, doubly and triply-charmed baryons by using dynamical lattice QCD. A large set of baryonic operators that respect the symmetries of the lattice and are obtained after subduction from their continuum analogues are utilized. These operators transform as irreducible representations of SU(3)$_F$ symmetry for flavour, SU(4) symmetry for Dirac spins of quarks and O(3) symmetry for orbital angular momenta. Using novel computational techniques correlation functions of these operators are generated and the variational method is exploited to extract excited states. The lattice spectra that we obtain have baryonic states with well-defined total spins up to 7/2 and the low lying states remarkably resemble the expectations of quantum numbers from SU(6)$\\otimes$O(3) symmetry.
Excited-state spectroscopy of singly, doubly and triply-charmed baryons from lattice QCD
Energy Technology Data Exchange (ETDEWEB)
Padmanath, M. [Tata Institute; Edwards, Robert G. [JLAB; Mathur, Nilmani [Tata Institute; Peardon, Michael [Trinity College
2014-07-01
We present the ground and excited state spectra of singly, doubly and triply-charmed baryons by using dynamical lattice QCD. A large set of baryonic operators that respect the symmetries of the lattice and are obtained after subduction from their continuum analogues are utilized. These operators transform as irreducible representations of SU(3)F symmetry for flavour, SU(4) symmetry for Dirac spins of quarks and O(3) symmetry for orbital angular momenta. Using novel computational techniques correlation functions of these operators are generated and the variational method is exploited to extract excited states. The lattice spectra that we obtain have baryonic states with well-defined total spins up to 7/2 and the low lying states remarkably resemble the expectations of quantum numbers from SU(6)ⓍO(3) symmetry.
Triplet excited state properties in variable gap π-conjugated donor–acceptor–donor chromophores
Cekli, Seda
2016-02-12
A series of variable band-gap donor–acceptor–donor (DAD) chromophores capped with platinum(II) acetylide units has been synthesized and fully characterized by electrochemical and photophysical methods, with particular emphasis placed on probing triplet excited state properties. A counter-intuitive trend of increasing fluorescence quantum efficiency and lifetime with decreasing excited state energy (optical gap) is observed across the series of DAD chromophores. Careful study of the excited state dynamics, including triplet yields (as inferred from singlet oxygen sensitization), reveals that the underlying origin of the unusual trend in the fluorescence parameters is that the singlet–triplet intersystem crossing rate and yield decrease with decreasing optical gap. It is concluded that the rate of intersystem crossing decreases as the LUMO is increasingly localized on the acceptor unit in the DAD chromophore, and this result is interpreted as arising because the extent of spin–orbit coupling induced by the platinum heavy metal centers decreases as the LUMO is more localized on the acceptor. In addition to the trend in intersystem crossing, the results show that the triplet decay rates follow the Energy Gap Law correlation over a 1.8 eV range of triplet energy and 1000-fold range of triplet decay rates. Finally, femtosecond transient absorption studies for the DAD chromophores reveals a strong absorption in the near-infrared region which is attributed to the singlet excited state. This spectral band appears to be general for DAD chromophores, and may be a signature of the charge transfer (CT) singlet excited state.
Structure of excited states in nuclei near doubly magic {sup 100}SN
Energy Technology Data Exchange (ETDEWEB)
Gorska, M.
1998-11-01
The three neutron-deficient nuclei {sup 94}Pd, {sup 98}Cd and {sup 104}Sn in the vicinity of {sup 100}Sn were investigated by means of in-beam {gamma}-ray spectroscopy of excited states. The isomeric decays in {sup 94}Pd and {sup 98}Cd were studied for the first time with an exclusive experimental setup for delayed {gamma}-ray detection with complete exit channel identification based on information from neutron and charged-particle filter detectors. The structure of excited states of {sup 94}Pd showed the first indication of increasing proton-neutron interaction towards the N=Z line in this region of nuclei, that in turn might be related to increased proton-neutron pairing correlations predicted in T{sub z}=0 nuclei. The closest neighbours of {sup 100}Sn with two active particles, {sup 98}Cd and {sup 102}Sn, are now known with their lowest excited states. The measured reduced transition probabilities for the decay of the isomeric 8{sup +} and 6{sup +} states in {sup 98}Cd and {sup 102}Sn, respectively, allowed to extract an effective quadrupole charge for neutron and proton in this region of nuclei based on the high configurational purity of the states. While the neutron effective charge appeared to be large and in agreement with expectation, the proton effective charge value is very small (e{sub {pi}}{<=}1). This controversial result, which would indicate that {sup 100}Sn is a very good closed shell nucleus with respect to quadrupole excitation, is not understood. An experimental reason for this result, related to existence of a core excited isomer, observed in the experiment by means of its half life but not {gamma}-rays, which may have escaped observation, can not be definitely excluded and is left as possible explanation. (orig.)
Picosecond spectral relaxation of curcumin excited state in toluene–alcohol mixtures
Energy Technology Data Exchange (ETDEWEB)
Saini, R.K.; Das, K., E-mail: kaustuv@rrcat.gov.in
2013-12-15
Excited state photophysics of Curcumin in a binary solvent mixture of toluene and five different alcohols (Methanol, Ethanol, 1-Propanol, 1-Butanol and 1-Octanol) are compared with an instrument time resolution of ∼40 ps. As the alcohol mole-fraction is varied from zero to unity, the observed trends in the fluorescence quantum yield and lifetime of the pigment in toluene–alcohol mixtures changes significantly in going from Methanol to 1-Octanol. This is attributed to the different degree of modulation of the non-radiative rates associated with the excited state intermolecular H bonding between the pigment and the alcohol. Fluorescence decays taken at the red edge of the emission spectrum started to show measurable rise times (200–30 ps) the magnitude of which decreased gradually with increasing alcohol mole-fraction. As a consequence the solvation times in the binary mixture were observed to slow down considerably at certain solvent compositions compared to that in neat alcohol. However, in toluene-1-Octanol mixture, the rise times and corresponding solvation times did not show a dependence on the 1-Octanol mole-fraction. The observed results suggest that viscosity, polarity and hydrogen bonding property of the alcohol solvent plays an important role in the excited state processes of the pigment in toluene–alcohol mixture. -- Highlights: • Excited state photophysics of Curcumin in a binary solvent mixture of toluene and five different alcohols were studied. • The observed trends in the fluorescence properties are attributed to intermolecular H bonding between the pigment and the alcohol. • Except 1-Octanol, the average solvation times of the pigment were observed to depend upon alcohol mole-fraction. • Viscosity, polarity and hydrogen bonding play an important role in the excited state processes of the pigment.
Electron impact excitation of the D states of Mg, Ca and Sr atoms ...
Indian Academy of Sciences (India)
decay of the atom from D → P and then P → S) is required [3,7–9]. ... for the excitation of helium from its ground 1S state to the 3 1D state at 40 eV. We ..... Further, we use for the projectile electron distorted wave function. FDW i(f) the following relativistic form of partial wave expansion: F± ch,µch (kch, r) = 1. (2π)3/2 ∑ κm.
Etzold, Fabian; Howard, Ian A; Forler, Nina; Cho, Don M; Meister, Michael; Mangold, Hannah; Shu, Jie; Hansen, Michael Ryan; Müllen, Klaus; Laquai, Frédéric
2012-06-27
The dependence of the thin film morphology and excited-state dynamics for the low-bandgap donor-acceptor copolymer poly[2,6-(4,4-bis-(2-ethylhexyl)-4H-cyclopenta[2,1-b;3,4-b']-dithiophene)-alt-4,7-(2,1,3-benzothiadiazole)] (PCPDTBT) in pristine films and in blends (1:2) with [6,6]-phenyl-C(61)-butyric acid methyl ester (PCBM) on the use of the solvent additive 1,8-octanedithiol (ODT) is studied by solid-state nuclear magnetic resonance (NMR) spectroscopy and broadband visible and near-infrared pump-probe transient absorption spectroscopy (TAS) covering a spectral range from 500-2000 nm. The latter allows monitoring of the dynamics of excitons, bound interfacial charge-transfer (CT) states, and free charge carriers over a time range from femto- to microseconds. The broadband pump-probe experiments reveal that excitons are not only generated in the polymer but also in PCBM-rich domains. Depending on the morphology controlled by the use of solvent additives, polymer excitons undergo mainly ultrafast dissociation (photovoltaic devices.
Neutron correlations in the decay of the first excited state of {sup 11}Li
Energy Technology Data Exchange (ETDEWEB)
Smith, J.K., E-mail: jsmith@triumf.ca [National Superconducting Cyclotron Laboratory, East Lansing, MI 48824 (United States); Department of Physics, Michigan State University, East Lansing, MI 48824 (United States); Baumann, T.; Bazin, D. [National Superconducting Cyclotron Laboratory, East Lansing, MI 48824 (United States); Brown, J. [Department of Physics, Wabash College, Crawfordsville, IN 47933 (United States); DeYoung, P.A. [Department of Physics, Hope College, Holland, MI 49422 (United States); Frank, N. [Department of Physics and Astronomy, Augustana College, Rock Island, IL 61201 (United States); Jones, M.D. [National Superconducting Cyclotron Laboratory, East Lansing, MI 48824 (United States); Department of Physics, Michigan State University, East Lansing, MI 48824 (United States); Kohley, Z. [National Superconducting Cyclotron Laboratory, East Lansing, MI 48824 (United States); Department of Chemistry, Michigan State University, East Lansing, MI 48824 (United States); Luther, B. [Department of Physics, Concordia College, Moorhead, MN 56562 (United States); Marks, B. [Department of Physics, Hope College, Holland, MI 49422 (United States); Spyrou, A. [National Superconducting Cyclotron Laboratory, East Lansing, MI 48824 (United States); Department of Physics, Michigan State University, East Lansing, MI 48824 (United States); Stephenson, S.L. [Department of Physics, Gettysburg College, Gettysburg, PA 17325 (United States); Thoennessen, M. [National Superconducting Cyclotron Laboratory, East Lansing, MI 48824 (United States); Department of Physics, Michigan State University, East Lansing, MI 48824 (United States); Volya, A. [Department of Physics, Florida State University, Tallahassee, FL 32306 (United States)
2016-11-15
The decay of unbound excited {sup 11}Li was measured after being populated by a two-proton removal from a {sup 13}B beam at 71 MeV/nucleon. Decay energy spectra and Jacobi plots were obtained from measurements of the momentum vectors of the {sup 9}Li fragment and neutrons. A resonance at an excitation energy of ∼1.2 MeV was observed. The kinematics of the decay are equally well fit by a simple dineutron-like model or a phase-space model that includes final state interactions. A sequential decay model can be excluded.
Godunov, I. A.; Bataev, V. A.; Maslov, D. V.; Yakovlev, N. N.
2017-01-01
The structure of conformational non-rigid molecules in the excited electronic states are investigated by joint theoretical and experimental methods. The theoretical part of work consist of two stages. In first stage the ab initio quantum-chemical calculations are carried out using high level methods. In second stage the vibrational problems of the various dimensions are solved by variational method for vibrations of large amplitude. In experimental part of work the vibronic spectra are investigated: gas-phase absorption and also, fluorescence excitation spectra of jet-cooled molecules. Some examples are considered.
Energy Technology Data Exchange (ETDEWEB)
Cantele, G.; Ninno, D.; Iadonisi, G. [Coherentia-INFM and Universita di Napoli ' ' Federico II' ' - Dipartimento di Scienze Fisiche, Complesso Universitario Monte S. Angelo, Via Cintia, 80126 Napoli (Italy); Degoli, Elena; Bisi, O.; Ossicini, Stefano [INFM-S' ' 3 and Dipartimento di Scienze e Metodi dell' Ingegneria, Universita di Modena e Reggio Emilia, via Fogliani, 42100 Reggio Emilia (Italy); Luppi, Eleonora; Magri, Rita [INFM-S' ' 3 and Dipartimento di Fisica, Universita di Modena e Reggio Emilia, via Campi 213/A, 41100 Modena (Italy)
2005-06-01
In this paper we report on a first-principle calculation of the electronic and structural properties of hydrogenated silicon nanocrystals both in the ground- and in an excited-state configuration. The presence of an electron-hole pair created under excitation is taken into account and its effects on both the electronic spectrum and the cluster geometry are pointed out. The interpretation of the results is done within a four-level model, which also allows the explanation of the experimentally observed Stokes shift. Size-related aspects are also analysed and discussed. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Fermionic Basis in Conformal Field Theory and Thermodynamic Bethe Ansatz for Excited States
Directory of Open Access Journals (Sweden)
Hermann Boos
2011-01-01
Full Text Available We generalize the results of [Comm. Math. Phys. 299 (2010, 825-866] (hidden Grassmann structure IV to the case of excited states of the transfer matrix of the six-vertex model acting in the so-called Matsubara direction. We establish an equivalence between a scaling limit of the partition function of the six-vertex model on a cylinder with quasi-local operators inserted and special boundary conditions, corresponding to particle-hole excitations, on the one hand, and certain three-point correlation functions of conformal field theory (CFT on the other hand. As in hidden Grassmann structure IV, the fermionic basis developed in previous papers and its conformal limit are used for a description of the quasi-local operators. In paper IV we claimed that in the conformal limit the fermionic creation operators generate a basis equivalent to the basis of the descendant states in the conformal field theory modulo integrals of motion suggested by A. Zamolodchikov (1987. Here we argue that, in order to completely determine the transformation between the above fermionic basis and the basis of descendants in the CFT, we need to involve excitations. On the side of the lattice model we use the excited-state TBA approach. We consider in detail the case of the descendant at level 8.
Role of excited state solvent fluctuations on time-dependent fluorescence Stokes shift
Energy Technology Data Exchange (ETDEWEB)
Li, Tanping, E-mail: tanping@lsu.edu, E-mail: revatik@lsu.edu; Kumar, Revati, E-mail: tanping@lsu.edu, E-mail: revatik@lsu.edu [Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803 (United States)
2015-11-07
We explore the connection between the solvation dynamics of a chromophore upon photon excitation and equilibrium fluctuations of the solvent. Using molecular dynamics simulations, fluorescence Stokes shift for the tryptophan in Staphylococcus nuclease was examined using both nonequilibrium calculations and linear response theory. When the perturbed and unperturbed surfaces exhibit different solvent equilibrium fluctuations, the linear response approach on the former surface shows agreement with the nonequilibrium process. This agreement is excellent when the perturbed surface exhibits Gaussian statistics and qualitative in the case of an isomerization induced non-Gaussian statistics. However, the linear response theory on the unperturbed surface breaks down even in the presence of Gaussian fluctuations. Experiments also provide evidence of the connection between the excited state solvent fluctuations and the total fluorescence shift. These observations indicate that the equilibrium statistics on the excited state surface characterize the relaxation dynamics of the fluorescence Stokes shift. Our studies specifically analyze the Gaussian fluctuations of the solvent in the complex protein environment and further confirm the role of solvent fluctuations on the excited state surface. The results are consistent with previous investigations, found in the literature, of solutes dissolved in liquids.
Observation of excited state charge transfer with fs/ps-CARS
Energy Technology Data Exchange (ETDEWEB)
Blom, Alex Jason [Iowa State Univ., Ames, IA (United States)
2009-01-01
Excited state charge transfer processes are studied using the fs/ps-CARS probe technique. This probe allows for multiplexed detection of Raman active vibrational modes. Systems studied include Michler's Ketone, Coumarin 120, 4-dimethylamino-4'-nitrostilbene, and several others. The vibrational spectrum of the para di-substituted benzophenone Michler's Ketone in the first excited singlet state is studied for the first time. It is found that there are several vibrational modes indicative of structural changes of the excited molecule. A combined experimental and theoretical approach is used to study the simplest 7-amino-4-methylcoumarin, Coumarin 120. Vibrations observed in FTIR and spontaneous Raman spectra are assigned using density functional calculations and a continuum solvation model is used to predict how observed modes are affected upon inclusion of a solvent. The low frequency modes of the excited state charge transfer species 4-dimethylamino-4{prime}-nitrostilbene are studied in acetonitrile. Results are compared to previous work on this molecule in the fingerprint region. Finally, several partially completed projects and their implications are discussed. These include the two photon absorption of Coumarin 120, nanoconfinement in cyclodextrin cavities and sensitization of titania nanoparticles.
Energy Technology Data Exchange (ETDEWEB)
Bouneau, S.; Duprat, J.; Azaiez, F. [Experimental Research Division, Inst. de Physique Nucleaire, Paris-11 Univ., 91 - Orsay (France)] [and others
1999-11-01
Discrete {gamma}-rays of high energy connecting states of the two Yrast superdeformed bands in {sup 193}Tl to the normal deformed states have been identified. Thus, for the first time, in an odd SD nucleus, it has been possible to propose an excitation energy and spins of the two lowest bands. (authors) 3 refs., 2 figs.
Depopulation of lowly excited ns-states of Rb colliding with the He atom
Energy Technology Data Exchange (ETDEWEB)
Verma, S.K. [Jagdam College, Chapra (India). Dept. of Physics; Khan, A.A. [ZAI College, Siwan (India). Dept. of Physics; Kumar, V. [Rajendra College, Chapra (India). Dept. of Physics; Kumar, A. [JP University, Chapra (India). Dept. of Physics
1996-03-28
A semiclassical impact-parameter method has been used to study the total depopulation of lowly excited ns-states of the Rb atom colliding with ground-state He in the thermal energy region. A fairly large basis set of STO has been used to generate MO states and then a 14-state calculation has been carried out to evaluate the total as well as individual cross sections for quenching. A comparative study with the previously investigated Li-He and Na-He pairs is also presented. (Author).
Fano effect and Andreev bound states in a hybrid superconductor–ferromagnetic nanostructure
Energy Technology Data Exchange (ETDEWEB)
Siqueira, E.C., E-mail: ezcostta@gmail.com [Departamento de Física, Universidade Tecnológica Federal do Paraná – UTFPR, 84016210, Ponta Grossa, PR (Brazil); Orellana, P.A. [Departamento de Física, Universidad Técnica Federico Santa Maria, Av. Vicuña Mackenna 3939, Santiago (Chile); Cestari, R.C. [Departamento de Física e Química, Universidade Estadual Paulista – UNESP, 15385-000, Ilha Solteira, SP (Brazil); Figueira, M.S. [Instituto de Física, Universidade Federal Fluminense, 24210-340, Niterói, RJ (Brazil); Cabrera, G.G. [Instituto de Física ‘Gleb Wataghin’, Universidade Estadual de Campinas – UNICAMP, Campinas 13083-859, SP (Brazil)
2015-10-16
In this work, it is considered a hybrid nanostructure composed by a quantum dot coupled to two ferromagnetic leads and a superconductor lead. It is shown that the zero-bias transmittance for the co-tunneling between the ferromagnetic leads presents Fano anti-resonances due to the destructive interference between the two spin channels mixing by the relative orientation of the magnetizations in the leads. When the superconductor is coupled to the system, electron–hole correlations between different spin states lead to a resonance in the place of the dip appearing in the transmittance. Such an effect is accompanied by two Fano anti-resonances explained by a “leakage” of conduction channels from the co-tunneling to the Andreev transport. In the non-equilibrium regime, correlations within the quantum dot introduce a dependence of the resonance condition on the finite bias applied to the ferromagnetic leads. However, it is still possible to observe signatures of the same interference effect in the electrical current. - Highlights: • We have studied an hybrid nanostructure composed by quantum dot coupled to a superconductor and two ferromagnets. • The interplay between spin polarization and Andreev bound states leads to a Fano-like effect. • The Fano-like effect manifests as a resonance in the transmittance for the transport between the ferromagnets.
Electroweak-charged bound states as LHC probes of hidden forces
Li, Lingfeng; Salvioni, Ennio; Tsai, Yuhsin; Zheng, Rui
2018-01-01
We explore the LHC reach on beyond-the-standard model (BSM) particles X associated with a new strong force in a hidden sector. We focus on the motivated scenario where the SM and hidden sectors are connected by fermionic mediators ψ+,0 that carry SM electroweak charges. The most promising signal is the Drell-Yan production of a ψ±ψ¯ 0 pair, which forms an electrically charged vector bound state ϒ± due to the hidden force and later undergoes resonant annihilation into W±X . We analyze this final state in detail in the cases where X is a real scalar ϕ that decays to b b ¯, or a dark photon γd that decays to dileptons. For prompt X decays, we show that the corresponding signatures can be efficiently probed by extending the existing ATLAS and CMS diboson searches to include heavy resonance decays into BSM particles. For long-lived X , we propose new searches where the requirement of a prompt hard lepton originating from the W boson ensures triggering and essentially removes any SM backgrounds. To illustrate the potential of our results, we interpret them within two explicit models that contain strong hidden forces and electroweak-charged mediators, namely λ -supersymmetry (SUSY) and non-SUSY ultraviolet extensions of the twin Higgs model. The resonant nature of the signals allows for the reconstruction of the mass of both ϒ± and X , thus providing a wealth of information about the hidden sector.
Acceleration of a ground-state reaction by selective femtosecond-infrared-laser-pulse excitation
Stensitzki, Till; Yang, Yang; Kozich, Valeri; Ahmed, Ashour A.; Kössl, Florian; Kühn, Oliver; Heyne, Karsten
2018-02-01
Infrared (IR) excitation of vibrations that participate in the reaction coordinate of an otherwise thermally driven chemical reaction are believed to lead to its acceleration. Attempts at the practical realization of this concept have been hampered so far by competing processes leading to sample heating. Here we demonstrate, using femtosecond IR-pump IR-probe experiments, the acceleration of urethane and polyurethane formation due to vibrational excitation of the reactants for 1:1 mixtures of phenylisocyanate and cyclohexanol, and toluene-2,4-diisocyanate and 2,2,2-trichloroethane-1,1-diol, respectively. We measured reaction rate changes upon selective vibrational excitation with negligible heating of the sample and observed an increase of the reaction rate up to 24%. The observation is rationalized using reactant and transition-state structures obtained from quantum chemical calculations. We subsequently used IR-driven reaction acceleration to write a polyurethane square on sample windows using a femtosecond IR pulse.
Doppler- and recoil-free laser excitation of Rydberg states via three-photon transitions
Energy Technology Data Exchange (ETDEWEB)
Ryabtsev, I. I.; Beterov, I. I.; Tretyakov, D. B.; Entin, V. M.; Yakshina, E. A. [A. V. Rzhanov Institute of Semiconductor Physics SB RAS, Prospekt Lavrentyeva 13, 630090 Novosibirsk (Russian Federation)
2011-11-15
Three-photon laser excitation of Rydberg states by three different laser beams can be arranged in a starlike geometry that simultaneously eliminates the recoil effect and Doppler broadening. Our analytical and numerical calculations for a particular laser excitation scheme 5S{sub 1/2}{yields}5P{sub 3/2}{yields}6S{sub 1/2}{yields}nP in Rb atoms have shown that, compared to the one- and two-photon laser excitation, this approach provides much narrower linewidth and longer coherence time for both cold atom samples and hot vapors, if the intermediate one-photon resonances of the three-photon transition are detuned by more than respective single-photon Doppler widths. This method can be used to improve fidelity of Rydberg quantum gates and precision of spectroscopic measurements in Rydberg atoms.
Time-resolved study of excited states of N2 near its first ionization threshold
Moise, Angelica; Prince, Kevin C.; Richter, Robert
2011-03-01
Two-photon, two-color double-resonance ionization spectroscopy combining synchrotron vacuum ultraviolet radiation with a tunable near-infrared (NIR) laser has been used to investigate gerade symmetry states of the nitrogen molecule. The rotationally resolved spectrum of an autoionizing 1Σg- state has been excited via the intermediate c4 (v = 0) 1Πu Rydberg state. We present the analysis of the band located at Tv = 10 800.7 ± 2 cm-1 with respect to the intermediate state, 126 366 ± 11 cm-1 with respect to the ground state, approximately 700 cm-1 above the first ionization threshold. From the analysis a rotational constant of Bv = 1.700 ± 0.005 cm-1 has been determined for this band. Making use of the pulsed structure of the two radiation beams, lifetimes of several rotational levels of the intermediate state have been measured. We also report rotationally-averaged fluorescence lifetimes (300 K) of several excited electronic states accessible from the ground state by absorption of one photon in the range of 13.85-14.9 eV. The averaged lifetimes of the c4 (0) and c5 (0) states are 5.6 and 4.4 ns, respectively, while the b' (12), c'4 (4, 5, 6), and c'5 (0) states all have lifetimes in the range of hundreds of picoseconds.
Chernysheva, Maria; Bednyakova, Anastasia; Al Araimi, Mohammed; Howe, Richard C. T.; Hu, Guohua; Hasan, Tawfique; Gambetta, Alessio; Galzerano, Gianluca; Rümmeli, Mark; Rozhin, Aleksey
2017-03-01
The complex nonlinear dynamics of mode-locked fibre lasers, including a broad variety of dissipative structures and self-organization effects, have drawn significant research interest. Around the 2 μm band, conventional saturable absorbers (SAs) possess small modulation depth and slow relaxation time and, therefore, are incapable of ensuring complex inter-pulse dynamics and bound-state soliton generation. We present observation of multi-soliton complex generation in mode-locked thulium (Tm)-doped fibre laser, using double-wall carbon nanotubes (DWNT-SA) and nonlinear polarisation evolution (NPE). The rigid structure of DWNTs ensures high modulation depth (64%), fast relaxation (1.25 ps) and high thermal damage threshold. This enables formation of 560-fs soliton pulses; two-soliton bound-state with 560 fs pulse duration and 1.37 ps separation; and singlet+doublet soliton structures with 1.8 ps duration and 6 ps separation. Numerical simulations based on the vectorial nonlinear Schr¨odinger equation demonstrate a transition from single-pulse to two-soliton bound-states generation. The results imply that DWNTs are an excellent SA for the formation of steady single- and multi-soliton structures around 2 μm region, which could not be supported by single-wall carbon nanotubes (SWNTs). The combination of the potential bandwidth resource around 2 μm with the soliton molecule concept for encoding two bits of data per clock period opens exciting opportunities for data-carrying capacity enhancement.
The energy structure and decay channels of the 4p6-shell excited states in Sr
Kupliauskienė, A.; Kerevičius, G.; Borovik, V.; Shafranyosh, I.; Borovik, A.
2017-11-01
The ejected-electron spectra arising from the decay of the 4p{}5{{nln}}{\\prime }{l}{\\prime }{n}{\\prime\\prime }{l}{\\prime\\prime } autoionizing states in Sr atoms have been studied precisely at the incident-electron energies close to excitation and ionization thresholds of the 4{{{p}}}6 subshell. The excitation behaviors for 58 lines observed between 12 and 21 eV ejected-electron kinetic energy have been investigated. Also, the ab initio calculations of excitation energies, autoionization probabilities and electron-impact excitation cross sections of the states 4p{}5{{nln}}{\\prime }{l}{\\prime }{n}{\\prime\\prime }{l}{\\prime\\prime } (nl = 4d, 5s, 5p; {n}{\\prime }{l}{\\prime } = 4d, 5s, 5p; {n}{\\prime\\prime }{l}{\\prime\\prime } = 5s, 6s, 7s, 8s, 9s, 5p, 6p, 5d, 6d, 7d, 8d, 4f, 5g) have been performed by employing the large-scale configuration-interaction method in the basis of the solutions of Dirac–Fock–Slater equations. The obtained experimental and theoretical data have been used for the accurate identification of the 60 lines in ejected-electron spectra and the 68 lines observed earlier in photoabsorption spectra. The excitation and decay processes for 105 classified states in the 4p55s{}2{nl}, 4p54d{}2{nl} and 4p55s{{nln}}{\\prime }{l}{\\prime } configurations have been considered in detail. In particular, most of the states lying below the ionization threshold of the 4p6 subshell at 26.92 eV possess up to four decay channels with formation of Sr+ in 5s{}1/2, 4d{}3/{2,5/2} and 5p{}1/{2,3/2} states. Two-step autoionization and two-electron Auger transitions with formation of Sr2+ in the 4p6 {}1{{{S}}}0 ground state are the main decay paths for high-lying autoionizing states. The excitation threshold of the 4{{{p}}}6 subshell in Sr has been established at 20.98 ± 0.05 eV.
Base sequence and higher-order structure induce the complex excited-state dynamics in DNA.
Schwalb, Nina K; Temps, Friedrich
2008-10-10
The high photostability of DNA is commonly attributed to efficient radiationless electronic relaxation processes. We used femtosecond time-resolved fluorescence spectroscopy to reveal that the ensuing dynamics are strongly dependent on base sequence and are also affected by higher-order structure. Excited electronic state lifetimes in dG-doped d(A)20 single-stranded DNA and dG.dC-doped d(A)20.d(T)20 double-stranded DNA decrease sharply with the substitution of only a few bases. In duplexes containing d(AGA).d(TCT) or d(AG).d(TC) repeats, deactivation of the fluorescing states occurs on the subpicosecond time scale, but the excited-state lifetimes increase again in extended d(G) runs. The results point at more complex and molecule-specific photodynamics in native DNA than may be evident in simpler model systems.
Xie, Yu; Jiang, Shengshi; Zheng, Jie; Lan, Zhenggang
2017-12-21
Photoinduced excited-state electron and energy transfer processes are crucial in biological photoharvesting systems and organic photovoltaic devices. We discuss the construction of a diabatic vibronic Hamiltonian for the proper treatment of these processes involving the projection approach acting on both electronic wave functions and vibrational modes. In the electronic part, the wave function projection approach is used to construct the diabatic Hamiltonian in which both local excited states and charge-transfer states are included on the same footing. For the vibrational degrees of freedom, the vibronic couplings in the diabatic Hamiltonian are obtained in the basis of the pseudonormal modes localized on each monomer site by applying delocalized-to-localized mode projection. This systematic approach allows us to construct the vibronic diabatic Hamiltonian in molecular aggregates.
Poggiali, F.; Cappellaro, P.; Fabbri, N.
2017-05-01
Precise knowledge of a quantum system's Hamiltonian is a critical pre-requisite for its use in many quantum information technologies. Here, we report a method for the precise characterization of the nonsecular part of the excited-state Hamiltonian of an electronic-nuclear spin system in diamond. The method relies on the investigation of the dynamic nuclear polarization mediated by the electronic spin, which is currently exploited as a primary tool for initializing nuclear qubits and performing enhanced nuclear magnetic resonance. By measuring the temporal evolution of the population of the ground-state hyperfine levels of a nitrogen-vacancy center, we obtain the first direct estimation of the excited-state transverse hyperfine coupling between its electronic and nitrogen nuclear spin. Our method could also be applied to other electron-nuclear spin systems, such as those related to defects in silicon carbide.
Dynamics of charge-transfer excited states relevant to photochemical energy conversion
Energy Technology Data Exchange (ETDEWEB)
Lim, E.C.
1993-01-01
A systematic study of intramolecular photoassociation and photoinduced charge transfer (CT) was initiated in bichromophoric systems of M-X-M, where two identical aromatic hydrocarbons M are joined by X=CH[sub 2], O, NH, etc. Dinaphthylamines, dinaphthylethers, and dinaphthylmethanes in nonpolar solvents form triplet excimers, following inter system crossing of singlets to the triplet manifold; in polar solvents, the molecule forms an intramolecular CT state. The interchromophore interaction study was extended to N-phenyl-2-naphthylamine. The lowest excited singlet states of the dinaphthylamines were studied by semiempirical quantum chemical methods. Exciplex formation was studied in excited states of jet-cooled van der Waals complexes, such as fluorene/substituted benzenes and 1-cyanonaphthalene-aliphatic amines.
Znojil, Miloslav
2017-07-01
The phenomenon of the birth of an isolated quantum bound state at the lower edge of the continuum is studied for a particle moving along a discrete real line of coordinates x ∈Z . The motion is controlled by a weakly nonlocal 2 J -parametric external potential V which is non-Hermitian but P T symmetric. The model is found exactly solvable. The bound states are interpreted as Sturmians. Their closed-form definitions are presented and discussed up to J =7 .
Excited state potential energy surfaces of bistridentate RuII complexes - A TD-DFT study
Österman, Tomas; Persson, Petter
2012-10-01
Time-dependent density functional theory (TD-DFT) calculations have been used to investigate low-energy singlet and triplet excited state potential energy surfaces (PES) of two prototype RuII-bistridentate complexes: [RuII(tpy)2]2+ (tpy is 2,2':6',2''-terpyridine) and [RuII(dqp)2]2+ (dqp is 2,6-di(quinolin-8-yl)pyridine). Solvent effects were considered using a self-consistent reaction field scheme. The calculations provide information about the excited state manifold along pathways for activated decay of metal-to-ligand charge-transfer (MLCT) excited states via metal-centered (MC) states for the two complexes. Significant differences in the energy profiles of the investigated PESs are explained through characterization of the electronic properties of the involved states calculated by the TD-DFT calculations. Finally, implications of the computational results for the design of octahedral metal complexes utilizing ligand field splitting (LFS) strategies for efficient light-harvesting in photochemical applications such as artificial photosynthesis are discussed.
Energy Technology Data Exchange (ETDEWEB)
Winghart, Marc-Oliver, E-mail: marc-oliver.winghart@kit.edu; Unterreiner, Andreas-Neil [Institute of Physical Chemistry, Karlsruhe Institute of Technology, P.O. Box 6980, 76049 Karlsruhe (Germany); Yang, Ji-Ping [Institute of Physical Chemistry, Karlsruhe Institute of Technology, P.O. Box 6980, 76049 Karlsruhe (Germany); School of Sciences, Hefei University of Technology, Hefei 230009 (China); Vonderach, Matthias [Centre for Proteome Research, Institute of Integrative Biology, University of Liverpool, Liverpool L69 7ZB (United Kingdom); Huang, Dao-Ling; Wang, Lai-Sheng [Department of Chemistry, Brown University, Providence, Rhode Island 02912 (United States); Kruppa, Sebastian; Riehn, Christoph [Fachbereich Chemie und Landesforschungszentrum OPTIMAS, Technische Universität Kaiserslautern, Erwin-Schrödinger-Str. 52–54, 67663 Kaiserslautern (Germany); Kappes, Manfred M., E-mail: manfred.kappes@kit.edu [Institute of Physical Chemistry, Karlsruhe Institute of Technology, P.O. Box 6980, 76049 Karlsruhe (Germany); Institute of Nanotechnology, Karlsruhe Institute of Technology, P.O. Box 3640, 76021 Karlsruhe (Germany)
2016-02-07
Time-resolved pump-probe photoelectron spectroscopy has been used to study the relaxation dynamics of gaseous [Pt{sub 2}(μ-P{sub 2}O{sub 5}H{sub 2}){sub 4} + 2H]{sup 2−} after population of its first singlet excited state by 388 nm femtosecond laser irradiation. In contrast to the fluorescence and phosphorescence observed in condensed phase, a significant fraction of the photoexcited isolated dianions decays by electron loss to form the corresponding monoanions. Our transient photoelectron data reveal an ultrafast decay of the initially excited singlet {sup 1}A{sub 2u} state and concomitant rise in population of the triplet {sup 3}A{sub 2u} state, via sub-picosecond intersystem crossing (ISC). We find that both of the electronically excited states are metastably bound behind a repulsive Coulomb barrier and can decay via delayed autodetachment to yield electrons with characteristic kinetic energies. While excited state tunneling detachment (ESETD) from the singlet {sup 1}A{sub 2u} state takes only a few picoseconds, ESETD from the triplet {sup 3}A{sub 2u} state is much slower and proceeds on a time scale of hundreds of nanoseconds. The ISC rate in the gas phase is significantly higher than in solution, which can be rationalized in terms of changes to the energy dissipation mechanism in the absence of solvent molecules. [Pt{sub 2}(μ-P{sub 2}O{sub 5}H{sub 2}){sub 4} + 2H]{sup 2−} is the first example of a photoexcited multianion for which ESETD has been observed following ISC.
Cui, Xiaoneng; Zhao, Jianzhang; Lou, Zhangrong; Li, Shujing; Wu, Huijian; Han, Ke-Li
2015-01-02
Rhodamine-bromonaphthaleneimide (RB-NI) and rhodamine-bromonaphthalenediimide (RB-NDI) dyads were prepared for switching of the triplet excited states. Bromo-NI or bromo-NDI parts in the dyads are the spin converters, i.e., the triplet state producing modules, whereas the RB unit is the acid-activatable electron donor/energy acceptor. NI and NDI absorb at 359 and 541 nm, and the T1 state energy levels are 2.25 and 1.64 eV, respectively. RB undertakes the reversible spirolactam (RB-c) ↔ opened amide (RB-o) transformation. RB-c shows no visible light absorption, and the triplet-state energy level is ET1 = 3.36 eV. Conversely RB-o shows strong absorption at 557 nm, and ET1 is 1.73 eV. Thus, the acid-activated fluorescence-resonance-energy-transfer (FRET) competes with the ISC of NI or NDI. No triplet state was observed for the dyads with nanosecond time-resolved transient absorption spectroscopy. Upon addition of acid, strong fluorescence and long-living triplet excited states were observed. Thus, the producing of triplet state is acid-activatable. The triplet state of RB-NI is localized on RB-o part, whereas in RB-NDI the triplet state is delocalized on both the NDI and RB-o units. The ISC of spin converter was not outcompeted by RET. These studies are useful for switching of triplet excited state.
Directory of Open Access Journals (Sweden)
Nan Jiang
2015-01-01
Full Text Available A single unit infinite system of the excitation and steam valve control was proposed based on Barrier Lyapunov theory of restrictive log type. The input amplitude constraint of the steam valve control was considered, and the coordinated nonlinear backstepping controller was designed by switching mechanism. At the same time, the generator rotor effect was considered to be an external unknown large disturbance on the output system, and the conservativeness of the simple estimates for the upper and lower bounds and scaling disturbance was reduced by Minimax. The Minimax method also ensured that the output of the controller and the power angle were within the prescribed range and inhibited the system output effect of disturbance as much as possible. Finally, simulation results of the generator disturbance of mechanical power in the single unit infinite system show that the control scheme effectively improves the transient stability of the dynamic processes of power systems.
Radius of {sup 12}C in the excited 2{sub 2} {sup +} Hoyle state
Energy Technology Data Exchange (ETDEWEB)
Ogloblin, A.A.; Danilov, A.N.; Demyanova, A.S. [RRC Kurchatov Institute, Moscow (Russian Federation); Belyaeva, T.L. [Universidad Autonoma del Estado de Mexico, C.P. 50000, Toluca (Mexico); Goncharov, S.A. [Lomonosov Moscow State University, Moscow (Russian Federation)
2013-04-15
The differential cross sections of the inelastic {alpha} + {sup 12}C scattering leading to the excitation of the short-lived 2{sub 2} {sup +} (E{sub x} = 9.84 or 9.6 MeV) state in {sup 12}C have been analysed within a modified diffraction model. We determined the diffraction radii of {sup 12}C in this excited state at E{sub {alpha}} = 386 and 240 MeV and compared them with the diffraction radius for the 0{sub 2} {sup +} (E{sub x} = 7.65 MeV) Hoyle state. We found that the rms radii for the 2{sub 2} {sup +} state is left angle R(2{sub 2} {sup +}) right angle = 3.07 {+-} 0.13fm, which agrees well with the rms radius of the 0{sub 2} {sup +}, 7.65 MeV Hoyle state and is a factor of 1.3 larger than the rms radius for the ground state of {sup 12}C. The similarity between the rms radii of the 0{sub 2} {sup +} and 2{sub 2} {sup +} states provides a strong argument in favor of a hypothesis that the 2{sub 2} {sup +} state is the first member of a rotational band based on the 0{sub 2} {sup +} Hoyle state. (orig.)
It is proposed to investigate the structure of excited states in $^{68, 70}$Ni(Z =28, N=40, 42) via the measurement of electromagnetic matrix elements in a Coulomb excitation experiment in order to study the N = 40 harmonic-oscillator shell and the Z = 28 proton shell closures. The measured B(E2) values connecting low-lying 0$^{+}$ and 2$^{+}$ can be compared to shell-model predictions. It is also proposed to perform the one-neutron transfer reaction ${d}$($^{68}$Ni,$^{69}$Ni)${p}$, with the aim of populating excited states in $^{69}$Ni. Comparisons with the states populated in the recently performed ${d}$($^{66}$Ni,$^{67}$Ni)${p}$ reaction will be useful in determining the role of the neutron $d_{5/2}$ orbital in the semi-magic properties of $^{68}$Ni.
Energy Technology Data Exchange (ETDEWEB)
Sturm, Sven
2012-09-06
This thesis describes the ultra-precise determination of the g-factor of the electron bound to hydrogenlike {sup 28}Si{sup 13+}. The experiment is based on the simultaneous determination of the cyclotron- and Larmor frequency of a single ion, which is stored in a triple Penning-trap setup. The continuous Stern-Gerlach effect is used to couple the spin of the bound electron to the motional frequencies of the ion via a magnetic bottle, which allows the non-destructive determination of the spin state. To this end, a highly sensitive, cryogenic detection system was developed, which allowed the direct, non-destructive detection of the eigenfrequencies with the required precision. The development of a novel, phase sensitive detection technique finally allowed the determination of the g-factor with a relative accuracy of 4 . 10{sup -11}, which was previously inconceivable. The comparison of the hereby determined value with the value predicted by quantumelectrodynamics (QED) allows the verification of the validity of this fundamental theory under the extreme conditions of the strong binding potential of a highly charged ion. The exact agreement of theory and experiment is an impressive demonstration of the exactness of QED. The experimental possibilities created in this work will allow in the near future not only further tests of theory, but also the determination of the mass of the electron with a precision that exceeds the current literature value by more than an order of magnitude.
Phonon-like excitations in the two-state Bose-Hubbard model
Directory of Open Access Journals (Sweden)
I.V. Stasyuk
2015-12-01
Full Text Available The spectrum of phonon-like collective excitations in the system of Bose-atoms in optical lattice (more generally, in the system of quantum particles described by the Bose-Hubbard model is investigated. Such excitations appear due to displacements of particles with respect to their local equilibrium positions. The two-level model taking into account the transitions of bosons between the ground state and the first excited state in potential wells, as well as interaction between them, is used. Calculations are performed within the random phase approximation in the hard-core boson limit. It is shown that excitation spectrum in normal phase consists of the one exciton-like band, while in the phase with BE condensate an additional band appears. The positions, spectral weights and widths of bands strongly depend on chemical potential of bosons and temperature. The conditions of stability of a system with respect to the lowering of symmetry and displacement modulation are discussed.
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
Energy Technology Data Exchange (ETDEWEB)
Kleinlein, Claudia; Zheng, Shao-Liang; Betley, Theodore A.
2017-04-24
Three ferric dipyrromethene complexes featuring different ancillary ligands were synthesized by one electron oxidation of ferrous precursors. Four-coordinate iron complexes of the type (^{Ar}L)FeX_{2} [^{Ar}L = 1,9-(2,4,6-Ph_{3}C_{6}H_{2})_{2}-5-mesityldipyrromethene] with X = Cl or ^{t}BuO were prepared and found to be high-spin (S = 5/2), as determined by superconducting quantum interference device magnetometry, electron paramagnetic resonance, and ^{57}Fe Mössbauer spectroscopy. The ancillary ligand substitution was found to affect both ground state and excited properties of the ferric complexes examined. While each ferric complex displays reversible reduction and oxidation events, each alkoxide for chloride substitution results in a nearly 600 mV cathodic shift of the Fe^{III/II} couple. The oxidation event remains largely unaffected by the ancillary ligand substitution and is likely dipyrrin-centered. While the alkoxide substituted ferric species largely retain the color of their ferrous precursors, characteristic of dipyrrin-based ligand-to-ligand charge transfer (LLCT), the dichloride ferric complex loses the prominent dipyrrin chromophore, taking on a deep green color. Time-dependent density functional theory analyses indicate the weaker-field chloride ligands allow substantial configuration mixing of ligand-to-metal charge transfer into the LLCT bands, giving rise to the color changes observed. Furthermore, the higher degree of covalency between the alkoxide ferric centers is manifest in the observed reactivity. Delocalization of spin density onto the tert-butoxide ligand in (^{Ar}L)FeCl(O^{t}Bu) is evidenced by hydrogen atom abstraction to yield (^{Ar}L)FeCl and HOtBu in the presence of substrates containing weak C–H bonds, whereas the chloride (^{Ar}L)FeCl_{2} analogue does not react under these conditions.
Probing ground and low-lying excited states for HIO{sub 2} isomers
Energy Technology Data Exchange (ETDEWEB)
Souza, Gabriel L. C. de [Departamento de Química, Universidade Federal de Mato Grosso, Cuiabá, Mato Grosso 78060-900 (Brazil); Instituto de Ciências Exatas e Tecnologia, Universidade Federal do Amazonas, Itacoatiara, Amazonas 69100-000 (Brazil); Department of Chemistry, University of Alberta, Edmonton, Alberta T6G 2G2 (Canada); Brown, Alex, E-mail: alex.brown@ualberta.ca [Department of Chemistry, University of Alberta, Edmonton, Alberta T6G 2G2 (Canada)
2014-12-21
We present a computational study on HIO{sub 2} molecules. Ground state properties such as equilibrium structures, relative energetics, vibrational frequencies, and infrared intensities were obtained for all the isomers at the coupled-cluster with single and double excitations as well as perturbative inclusion of triples (CCSD(T)) level of theory with the aug-cc-pVTZ-PP basis set and ECP-28-PP effective core potential for iodine and the aug-cc-pVTZ basis set for hydrogen and oxygen atoms. The HOIO structure is confirmed as the lowest energy isomer. The relative energies are shown to be HOIO < HOOI < HI(O)O. The HO(O)I isomer is only stable at the density functional theory (DFT) level of theory. The transition states determined show interconversion of the isomers is possible. In order to facilitate future experimental identification, vibrational frequencies are also determined for all corresponding deuterated species. Vertical excitation energies for the three lowest-lying singlet and triplet excited states were determined using the configuration interaction singles, time-dependent density functional theory (TD-DFT)/B3LYP, TD-DFT/G96PW91, and equation of motion-CCSD approaches with the LANL2DZ basis set plus effective core potential for iodine and the aug-cc-pVTZ basis set for hydrogen and oxygen atoms. It is shown that HOIO and HOOI isomers have excited states accessible at solar wavelengths (<4.0 eV) but these states have very small oscillator strengths (<2 × 10{sup −3})
Pulsed excitation of Rydberg-atom-pair states in an ultracold Cs gas
Saßmannshausen, Heiner; Deiglmayr, Johannes
2015-01-01
Pulsed laser excitation of a dense ultracold Cs vapor has been used to study the pairwise interactions between Cs atoms excited to $n$p$_{3/2}$ Rydberg states of principal quantum numbers in the range $n=22-36$. Molecular resonances were observed that correspond to excitation of Rydberg-atom-pair states correlated not only to the $n$p$_{3/2}+n$p$_{3/2}$ dissociation asymptotes, but also to $n$s$_{1/2}+(n+1)$s$_{1/2}$, $n$s$_{1/2}+n'$f$_{j}$, and $(n-4)$f$_{j}+(n-3)$f$_{j}$ $(j=5/2,7/2)$ dissociation asymptotes. These pair resonances are interpreted as arising from dipole-dipole, and higher long-range-interaction terms between the Rydberg atoms on the basis of i) their spectral positions, ii) their response to static and pulsed electric fields, and iii) millimeter-wave spectra between pair states correlated to different pair-dissociation asymptotes. The Rydberg-atom--pair states were found to spontaneously decay by Penning ionization and the dynamics of the ionization process were investigated during the first...
Reactions of excited states of phenoxazin-3-one dyes with amino acids.
Villegas, M L; Bertolotti, S G; Previtali, C M; Encinas, M V
2005-01-01
The interaction with amino acids of the excited states of the N-oxide resazurin and its deoxygenation product resorufin, has been studied in aqueous solution at pH 7.5. Steady-state and time-resolved studies show that the fluorescence is quenched by amino acids. Complexation of the dyes in the ground state with aromatic amino acids was also observed. The singlet quenching is attributed to electron transfer from the amino acids to the excited dye based on the dependence of the bimolecular rate constants with the ionization potential of quenchers. Flash photolysis experiments allowed determination of the quenching rate constants for the triplet deactivation of dyes by several amino acids, as well as the characterization of the transients formed in the process. These data show that the triplet is also deactivated by an electron transfer process. However, the deactivation of the N-oxide dye by tryptophan can be described by a hydrogen atom transfer. The protolytic dissociation constants of the dye radical ions are reported. The irradiation of rezasurin in the presence of amino acids leads to deoxygenation of the dye to give resorufin. This process involves the triplet excited state of resazurin and is efficient only in the presence of amino acids containing the -SH group.
Unbound Excited States of the N = 16 Closed Shell Nucleus 24O
Rogers, W. F.; MoNA Collaboration
2015-10-01
The energies of two low-lying neutron-unbound excited states of 24O, which were populated by proton-knockout reactions on 26F, have been measured using the MoNA and LISA arrays in combination with the Sweeper Magnet at the Coupled Cyclotron Facility at the NSCL using invariant mass spectroscopy. The current measurement confirms for the first time the separate identity of 2+ and (1+) neutron-unbound excited states in 24O with decay energies 0.51(5) MeV state and 1.20(7) MeV, respectively, to the 23O ground state. These measured decay energies are consistent with two previous lower resolution measurements to within 2 σ. The level energies for the two states are computed using the decay energies and the 1-neutron separation energy for 24O, resulting in 4.70(15) MeV for the 2+ state and 5.39(16) MeV for the (1+) state. Errors in the level energies are dominated by uncertainty in the 24O neutron separation energy, underscoring the need for a higher resolution 24O ground state mass measurement. Results will be compared with 3 phenomenological and 2 ab initio model calculations. Work Supported by NSF Grants PHY-0922335, PHY-0922409, PHY-0922446, PHY-0922462, PHY-0922473, PHY-0922537, PHY-0922559, PHY-0922622, PHY-0922794, PHY-0969173, PHY-1101745, PHY-1205357, PHY- 1205537.
Bound states in the continuum and polarization singularities in periodic arrays of dielectric rods
Bulgakov, Evgeny N.; Maksimov, Dmitrii N.
2017-12-01
We consider optical bound states in the continuum (BICs) in periodic arrays of dielectric rods. The full classification of BICs in the above system is provided, including the modes propagating along the axes of the rods and bidirectional BICs propagating both along the axes of the rods and the axis of periodicity. It is shown that the leaky zones supporting the BICs generally have elliptically polarized far-field radiation patterns, with the polarization ellipses collapsing on approach to the BICs in momentum space. That allowed us to apply the concept of polarization singularities and demonstrate that the BICs possess a topological charge defined as the winding number of the polarization direction [Phys. Rev. Lett. 113, 257401 (2014), 10.1103/PhysRevLett.113.257401]. It is found that the evolution of the BICs, including their creation and annihilation, under variation of geometric parameters is controlled by the topological charge. Three scenarios of such evolution for different leaky zones are described. Finally, it is shown that the topological properties of the BICs can be extracted from transmission spectra when the system is illuminated by a plane wave of circular polarization.
Lead poisoning in United States-bound refugee children: Thailand-Burma border, 2009.
Mitchell, Tarissa; Jentes, Emily; Ortega, Luis; Scalia Sucosky, Marissa; Jefferies, Taran; Bajcevic, Predrag; Parr, Valentina; Jones, Warren; Brown, Mary Jean; Painter, John
2012-02-01
Elevated blood lead levels lead to permanent neurocognitive sequelae in children. Resettled refugee children in the United States are considered at high risk for elevated blood lead levels, but the prevalence of and risk factors for elevated blood lead levels before resettlement have not been described. Blood samples from children aged 6 months to 14 years from refugee camps in Thailand were tested for lead and hemoglobin. Sixty-seven children with elevated blood lead levels (venous ≥10 µg/dL) or undetectable (capillary lead levels participated in a case-control study. Of 642 children, 33 (5.1%) had elevated blood lead levels. Children aged lead levels risk factors included hemoglobin lead levels among tested US-bound Burmese refugee children was higher than the current US prevalence, and was especially high among children lead levels. A population-specific understanding of preexisting lead exposures can enhance postarrival lead-poisoning prevention efforts, based on Centers for Disease Control and Prevention recommendations for resettled refugee children, and can lead to remediation efforts overseas.
Color-suppression of non-planar diagrams in bosonic bound states
Alvarenga Nogueira, J. H.; Ji, Chueng-Ryong; Ydrefors, E.; Frederico, T.
2018-02-01
We study the suppression of non-planar diagrams in a scalar QCD model of a meson system in 3 + 1 space-time dimensions due to the inclusion of the color degrees of freedom. As a prototype of the color-singlet meson, we consider a flavor-nonsinglet system consisting of a scalar-quark and a scalar-antiquark with equal masses exchanging a scalar-gluon of a different mass, which is investigated within the framework of the homogeneous Bethe-Salpeter equation. The equation is solved by using the Nakanishi representation for the manifestly covariant bound-state amplitude and its light-front projection. The resulting non-singular integral equation is solved numerically. The damping of the impact of the cross-ladder kernel on the binding energies are studied in detail. The color-suppression of the cross-ladder effects on the light-front wave function and the elastic electromagnetic form factor are also discussed. As our results show, the suppression appears significantly large for Nc = 3, which supports the use of rainbow-ladder truncations in practical non-perturbative calculations within QCD.
CSIR Research Space (South Africa)
de Clercq, L
2010-09-01
Full Text Available Coherent control of the upper vibrational level populations in the electronic ground state of a polyatomic molecule was simulated. Results indicate that selective excitation of a specific upper state level is possible...
CSIR Research Space (South Africa)
De Clercq, L
2010-09-01
Full Text Available Coherent control of the upper vibrational level populations in the electronic ground state of a polyatomic molecule was simulated. Results indicate that selective excitation of a specific upper state level is possible....
Localization behavior at bound Bi complex states in GaA s1 -xB ix
Alberi, K.; Christian, T. M.; Fluegel, B.; Crooker, S. A.; Beaton, D. A.; Mascarenhas, A.
2017-07-01
While bismuth-related states are known to localize carriers in GaA s1 -xB ix alloys, the localization behavior of distinct Bi pair, triplet, and cluster states bound above the valence band is less well understood. We probe localization at three different Bi complex states in dilute GaA s1 -xB ix alloys using magnetophotoluminescence and time-resolved photoluminescence spectroscopy. The mass of electrons Coulomb-bound to holes trapped at Bi pair states is found to increase relative to the average electron mass in the alloy. This increase is attributed to enhanced local compressive strain in the immediate vicinity of the pairs. The dependence of energy transfer between these states on composition is also explored.
Quasi-bound alpha resonant states populated by the {sup 12}C({sup 6}Li, d) reaction
Energy Technology Data Exchange (ETDEWEB)
Rodrigues, M.R.D.; Borello-Lewin, T.; Miyake, H.; Horodynski-Matsushigue, L.B.; Duarte, J.L.M.; Rodrigues, C.L.; Souza, M.A. [Universidade de Sao Paulo (IF/USP), SP (Brazil). Inst. de Fisica; Cunsolo, A.; Cappuzzello, F.; Foti, A.; Agodi, C.; Cavallaro, M. [Istituto Nazionale di Fisica Nucleare (LNS/INFN), Catania (Italy). Lab. Nazionali del Sud; Ukita, G.M. [Universidade de Santo Amaro (UNISA), Sao Paulo, SP (Brazil). Faculdade de Psicologia
2012-07-01
Full text: The alpha cluster phenomenon in the light nuclei structure has been the subject of a long time investigation since the proposal of the Ikeda diagrams [1]. The main purpose of the research program in progress is the investigation of this phenomenon in (x{alpha}) and (x{alpha}+n) nuclei through the ({sup 6}Li, d) alpha transfer reaction [2-4]. Alpha resonant states around the (4{alpha}) threshold in the nucleus {sup 16}O are the focus of the present contribution. In fact, the importance of these resonances at the elements production in stars is recognized, as primarily pointed out by Hoyle in {sup 12}C [6]. The existence of a rotational band with the {alpha} +{sup 12} C (Hoyle) cluster state structure was recently demonstrated by Ohkubo and Hirabayashi [6]. In order to explore this region of interest, measurements of the {sup 12}C({sup 6}Li, d){sup 16}O reaction up to 17 MeV of excitation at an incident energy of 25.5 MeV, have been performed employing the Sao Paulo Pelletron-Enge Split-Pole facility and the nuclear emulsion detection technique (plates Fuji G6B, 50 {mu}m thick). Spectra associated with six scattering angles, from 5 deg to 29 deg in the laboratory frame, each one 50 cm along the focal surface, were measured. Several narrow resonances with a quasi-bound behavior embedded in the continuum were detected and the resolution of 25 keV allowed for the separation of doublets not resolved before [7,8]. The absolute cross sections and the respective deuteron angular distributions were determined and the analysis is in progress. [1] K. Ikeda et al., Prog. Theor. Phys. Suppl. E 68, 464 (1968); H. Horiuchi, K. Ikeda, and Y. Suzuki, ibid. 44, 225 (1978). [2] M.R.D.Rodrigues et al., in12th International Conference on Nuclear Reaction Mechanism, Varenna, Italy, edited by F. Cerutti and A. Ferrari , CERN Proceedings, 2010-2, pp. 331- 335. [3] T. Borello-Lewin et al., Proceedings of SOTANCP2, Brussels, Belgium 2010, edited by P. Descouvemount et al., Int. J
A New Proof of Existence of a Bound State in the Quantum Coulomb Field
Staruszkiewicz, A.
2004-09-01
Let S(x) be a massless scalar quantum field which lives on the three-dimensional hyperboloid xx= (x0)2-(x1)2-(x2)2-(x3)2=-1. The classical action is assumed to be (hbar=1=c)(8π e2)-1int dx gikpartial i Spartial k S, where e2 is the coupling constant, dx is the invariant measure on the de Sitter hyperboloid xx=-1 and gik, i,k=1,2,3, is the internal metric on this hyperboloid. Let u be a fixed four-velocity i.e. a fixed unit time-like vector. The field S(u)=(1/4 π )int dxδ (ux)S(x)is smooth enough to be exponentiated, being an average of the operator valued distribution S(x) over the entire Cauchy surface ux=0. We prove that if 0 = exp (-iS(u))mid 0>, where mid 0 > is the Lorentz invariant vacuum state, contains a normalizable eigenstate of the Casimir operator C1=-(1/2)Mμ ν Mμ ν ; Mμ ν are generators of the proper orthochronous Lorentz group. The eigenvalue is (e2/π )(2-(e2/π )). This theorem was first proven by the Author in 1992 in his contribution to the Czyz Festschrift, see Erratum Acta Phys. Pol. B 23, 959 (1992). In this paper a completely different proof is given: we derive the partial, differential equation satisfied by the matrix element , σ > 0, and show that the function exp(z)\\cdot (1-z)\\cdot exp [-σ z (2-z)], z= e2/ π , is an exact solution of this differential equation, recovering thus both the eigenvalue and the probability of occurrence of the bound state. A beautiful integral is calculated as a byproduct.
Relaxation of vibrationally excited states in solid "nitrate-nitrite" binary systems
Aliev, A. R.; Akhmedov, I. R.; Kakagasanov, M. G.; Aliev, Z. A.; Gafurov, M. M.; Rabadanov, K. Sh.; Amirov, A. M.
2017-10-01
The processes of molecular relaxation in the solid NaNO3-NaNO2 and KNO3-KNO2 "nitrate-nitrite" binary systems have been investigated by Raman spectroscopy. The relaxation time of the vibration ν1(A) of an NO- 3 anion in the binary system is found to be shorter than that in individual nitrate. The increase in the relaxation rate is explained by the existence of an additional mechanism of relaxation of vibrationally excited states of the nitrate ion in the system. This mechanism is related to the excitation of vibration of another anion (NO- 2) and generation of a lattice phonon. It has been established that this relaxation mechanism is implemented provided that the difference between the frequencies of the aforementioned vibrations correspond to the range of sufficiently high density of states in the phonon spectrum.
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...
On large amplitude motions of simplest amides in the ground and excited electronic states
Tukachev, N. V.; Bataev, V. A.; Godunov, I. A.
2017-01-01
For the formamide, acetamide, N-methylformamide and N-methylacetamide molecules in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states equilibrium geometry parameters, harmonic vibrational frequencies, barriers to conformational transitions and conformer energy differences were estimated by means of MP2, CCSD(T), CASSCF, CASPT2 and MRCI ab initio methods. One-, two- and three-dimensional potential energy surface (PES) sections corresponding to different large amplitude motions (LAM) were calculated by means of MP2/aug-cc-pVTZ (S0) and CASPT2/cc-pVTZ (S1,T1). For these molecules, in each excited electronic state six minima were found on 2D PES sections. Using PES sections, different anharmonic vibrational problems were solved and the frequencies of large amplitude vibrations were determined.
Heat capacity for systems with excited-state quantum phase transitions
Energy Technology Data Exchange (ETDEWEB)
Cejnar, Pavel; Stránský, Pavel, E-mail: stransky@ipnp.troja.mff.cuni.cz
2017-03-18
Heat capacities of model systems with finite numbers of effective degrees of freedom are evaluated using canonical and microcanonical thermodynamics. Discrepancies between both approaches, which are observed even in the infinite-size limit, are particularly large in systems that exhibit an excited-state quantum phase transition. The corresponding irregularity of the spectrum generates a singularity in the microcanonical heat capacity and affects smoothly the canonical heat capacity. - Highlights: • Thermodynamics of systems with excited-state quantum phase transitions • ESQPT-generated singularities of the microcanonical heat capacity • Non-monotonous dependences of the canonical heat capacity • Discord between canonical and microcanonical pictures in the infinite-size limit.
On large amplitude motions of simplest amides in the ground and excited electronic states
Directory of Open Access Journals (Sweden)
Tukachev N.V.
2017-01-01
Full Text Available For the formamide, acetamide, N-methylformamide and N-methylacetamide molecules in the ground (S0 and lowest excited singlet (S1 and triplet (T1 electronic states equilibrium geometry parameters, harmonic vibrational frequencies, barriers to conformational transitions and conformer energy differences were estimated by means of MP2, CCSD(T, CASSCF, CASPT2 and MRCI ab initio methods. One-, two- and three-dimensional potential energy surface (PES sections corresponding to different large amplitude motions (LAM were calculated by means of MP2/aug-cc-pVTZ (S0 and CASPT2/cc-pVTZ (S1,T1. For these molecules, in each excited electronic state six minima were found on 2D PES sections. Using PES sections, different anharmonic vibrational problems were solved and the frequencies of large amplitude vibrations were determined.