High orbital angular momentum states in H2 and D2. III. Singlet--triplet splittings, energy levels, and ionization potentials

International Nuclear Information System (INIS)

Jungen, C.; Dabrowski, I.; Herzberg, G.; Vervloet, M.

1990-01-01

The 5g--4 f Rydberg groups of H 2 and D 2 first studied in paper I have been obtained with a tenfold increase in resolution which made it possible to resolve the singlet from the triplet components. As a result we can now establish separately precise values for the energy levels in the triplet and singlet systems. For this purpose we have remeasured a number of transitions between the lower energy levels for which at present only old measurements are available. In particular we obtain accurate values for the energies of the lowest (stable) triplet state a 3 Σ + g relative to the singlet ground state, as well as of the ionization potential. The values obtained for the former are more accurate than obtained from singlet--triplet anticrossings while the latter are of similar accuracy as those reported recently by McCormack et al. [Phys. Rev. A 39, 2260 (1989)] and fit well within this accuracy with the most recent ab initio values

Triplet state photochemistry and the three-state crossing of acetophenone within time-dependent density-functional theory

Energy Technology Data Exchange (ETDEWEB)

Huix-Rotllant, Miquel, E-mail: miquel.huix@gmail.com; Ferré, Nicolas, E-mail: nicolas.ferre@univ-amu.fr [Institut de Chimie Radicalaire (UMR-7273), Aix-Marseille Université, CNRS, 13397 Marseille Cedex 20 (France)

2014-04-07

Even though time-dependent density-functional theory (TDDFT) works generally well for describing excited states energies and properties in the Franck-Condon region, it can dramatically fail in predicting photochemistry, notably when electronic state crossings occur. Here, we assess the ability of TDDFT to describe the photochemistry of an important class of triplet sensitizers, namely, aromatic ketones. We take acetophenone as a test molecule, for which accurate ab initio results exist in the literature. Triplet acetophenone is generated thanks to an exotic three-state crossing involving one singlet and two triplets states (i.e., a simultaneous intersystem crossing and triplet conical intersection), thus being a stringent test for approximate TDDFT. We show that most exchange-correlation functionals can only give a semi-qualitative picture of the overall photochemistry, in which the three-state crossing is rather represented as a triplet conical intersection separated from the intersystem crossing. The best result overall is given by the double hybrid functional mPW2PLYP, which is even able to reproduce quantitatively the three-state crossing region. We rationalize this results by noting that double hybrid functionals include a larger portion of double excitation character to the excited states.

Spin coherence in phosphorescent triplet states

International Nuclear Information System (INIS)

Hof, C.A. van 't

1977-01-01

The electron spin echo is studied on the dephasing mechanism in the photo-excited triplet state of quinoline in a durene host. First, a comparative investigation of the merits of the different spin echo techniques is presented. It turns out that the rotary echo generally yields a longer phase memory time than the two-pulse echo, whereas in the Carr-Purcell experiment, the dephasing can even be largely suppressed. Secondly, it is shown that the dephasing mechanism is determined by the nuclear spins of the guest molecules as well as those in the host material. A theoretical basis for interpreting the effect of vibronic relaxation on the decay rate of the rotary echo, as observed in parabenzoquinone, is given. Similar experiments in aniline reveal also that in this molecule, two close-lying triplet states exist, which is attributed to an inversion vibration analogous to the well-known example in ammonia

Electron transfer reactions induced by the triplet state of thiacarbocyanine dimers

International Nuclear Information System (INIS)

Chibisov, Alexander K.; Slavnova, Tatyana D.; Goerner, Helmut

2004-01-01

The photoinduced electron transfer between either cationic 5,5 ' -dichloro-3,3 ' ,9-triethylthiacarbocyanine (1) or a structurally similar anionic dye (2) and appropriate donors, e.g. ascorbic acid, and acceptors, e.g. methyl viologen, was studied by ns-laser photolysis. In aqueous solution the dyes in the ground state are present as an equilibrated mixture of dimers and monomers, whereas the triplet state is mainly populated from dimers. The triplet states of both dimers and monomers are quenched by electron donors or acceptors and the rate constant for quenching is generally 2-4 times higher for dimers than for monomers. The kinetics of triplet decay and radical formation and decay as a result of primary and secondary electron transfer were analyzed. While the one-electron reduced dimer decays due to back reactions, the one-electron oxidized dimer rapidly dissociates into the monomer and the monomeric dye radical. For the dimeric dye/donor/acceptor systems the primary photoinduced electron transfer occurs either from the donor or to the acceptor yielding the dimeric dye radicals. The one-electron reduced dimer can be efficiently oxidized by acceptors, e.g. the rate constant for reaction of the dimeric dye radical of 1 with methyl viologen (photoreductive pathway of sensitization) is 1.6x10 9 M -1 s -1 . The photooxidative pathway of sensitization is more complicated; after dissociation of the dimeric dye radical, the monomeric dye radical is reduced in a secondary electron transfer from ascorbic acid, e.g. with a rate constant of 1x10 9 M -1 s -1 for 2, yielding the monomer. On increasing the donor concentration the photooxidative pathway of sensitization is switched to a photoreductive one

Spin-lattice relaxation in phosphorescent triplet state molecules

International Nuclear Information System (INIS)

Verbeek, P.J.F.

1979-01-01

The present thesis contains the results of a study of spin-lattice relaxation (SLR) in the photo-excited triplet state of aromatic molecules, dissolved in a molecular host crystal. It appears that SLR in phosphorescent triplet state molecules often is related to the presence of so-called (pseudo) localized phonons in the molecular mixed crystals. These local phonons can be thought to correspond with vibrations (librations) of the guest molecule in the force field of the surrounding host molecules. Since the intermolecular forces are relatively weak, the frequencies corresponding with these vibrations are relatively low and usually are of the order of 10-30 cm -1 . (Auth.)

Energy transfer from an alkene triplet state during pulse radiolysis

International Nuclear Information System (INIS)

Barwise, A.J.G.; Gorman, A.A.; Rodgers, M.A.J.

1976-01-01

Pulse radiolysis of a benzene solution of norbornene containing low concentrations of anthracene results in delayed formation of anthracene triplet: this is the result of diffusion-controlled energy transfer from the alkene triplet state which has a natural lifetime in benzene of 250 ns. The use of various hydrocarbon acceptors has indicated that Esub(T)=20 000+-500 cm -1 for the relaxed T 1 state of the alkene, at least 5000 cm -1 below that of the spectroscopic state. (Auth.)

Triplet excited States as a source of relevant (bio)chemical information.

Science.gov (United States)

Jiménez, M Consuelo; Miranda, Miguel A

2014-01-01

The properties of triplet excited states are markedly medium-dependent, which turns this species into valuable tools for investigating the microenvironments existing in protein binding pockets. Monitoring of the triplet excited state behavior of drugs within transport proteins (serum albumins and α1-acid glycoproteins) by laser flash photolysis constitutes a valuable source of information on the strength of interaction, conformational freedom and protection from oxygen or other external quenchers. With proteins, formation of spatially confined triplet excited states is favored over competitive processes affording ionic species. Remarkably, under aerobic atmosphere, the triplet decay of drug@protein complexes is dramatically longer than in bulk solution. This offers a convenient dynamic range for assignment of different triplet populations or for stereochemical discrimination. In this review, selected examples of the application of the laser flash photolysis technique are described, including drug distribution between the bulk solution and the protein cavities, or between two types of proteins, detection of drug-drug interactions inside proteins, and enzyme-like activity processes mediated by proteins. Finally, protein encapsulation can also modify the photoreactivity of the guest. This is illustrated by presenting an example of retarded photooxidation.

Photoswitching of triplet-triplet annihilation upconversion with photo-generated radical from hexaphenylbiimidazole

Energy Technology Data Exchange (ETDEWEB)

Mahmood, Zafar [State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian 116024 (China); Toffoletti, Antonio [Dipartimento di Scienze Chimiche, Università degli Studi di Padova, Via Marzolo, 1, 35131 Padova (Italy); Zhao, Jianzhang, E-mail: zhaojzh@dlut.edu.cn [State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian 116024 (China); Barbon, Antonio, E-mail: antonio.barbon@unipd.it [Dipartimento di Scienze Chimiche, Università degli Studi di Padova, Via Marzolo, 1, 35131 Padova (Italy)

2017-03-15

Photoirradiation generated radical from hexaphenyl-biimidazole (HPBI) was used for reversible switching of triplet-triplet annihilation (TTA) upconversion, based on quenching of the photosensitizer triplet state by radical-triplet pair mechanism. Upon 365 nm irradiation, the TTA upconversion in a system composed by a boron-dipyrromethene (BODIPY) derivative and perylene, was completely switched off due to quenching of triplet state of photosensitizer by photogenerated radical from HPBI. The upconversion was recovered after leaving the samples in darkness, due to regeneration of HPBI Dimer. The photophysical process involved in the photochromism and photoswitching of TTA upconversion were studied with steady-state UV–vis absorption spectroscopy, nanosecond transient absorption spectroscopy and EPR spectroscopy. - Graphical abstract: Radical-switched TTA upconversion was achieved with reversible quenching of the triplet state by photo-generated stable organic radical from photochromic hexaphenylbiimidazole.

Sub-Doppler spectroscopy of thioformaldehyde: Excited state perturbations and evidence for rotation-induced vibrational mixing in the ground state

International Nuclear Information System (INIS)

Clouthier, D.J.; Huang, G.; Adam, A.G.; Merer, A.J.

1994-01-01

High-resolution intracavity dye laser spectroscopy has been used to obtain sub-Doppler spectra of transitions to 350 rotational levels in the 4 1 0 band of the A 1 A 2 --X 1 A 1 electronic transition of thioformaldehyde. Ground state combination differences from the sub-Doppler spectra, combined with microwave and infrared data, have been used to improve the ground state rotational and centrifugal distortion constants of H 2 CS. The upper state shows a remarkable number of perturbations. The largest of these are caused by nearby triplet levels, with matrix elements of 0.05--0.15 cm -1 . A particularly clear singlet--triplet avoided crossing in K a ' = 7 has been shown to be caused by interaction with the F 1 component of the 3 1 6 2 vibrational level of the a 3 A 2 state. At least 53% of the S 1 levels show evidence of very small perturbations by high rovibronic levels of the ground state. The number of such perturbations is small at low J, but increases rapidly beyond J=5 such that 40%--80% of the observed S 1 levels of any given J are perturbed by ground state levels. Model calculations show that the density and J dependence of the number of perturbed levels can be explained if there is extensive rotation-induced mixing of the vibrational levels in the ground state

Dynamics of excited-state intramolecular proton transfer reactions in piroxicam. Role of triplet states

Science.gov (United States)

Cho, Dae Won; Kim, Yong Hee; Yoon, Minjoong; Jeoung, Sae Chae; Kim, Dongho

1994-08-01

The picosecond time-resolved fluorescence and transient absorption behavior of piroxicam at room temperature are reported. The keto tautomer in the excited singlet state ( 1K*) formed via the fast intramolecular proton transfer (≈ 20 ps) is observed. The short-lived (7.5 ns) triplet state of keto tauomer ( 3K*) is generated from 1K * in toluene whereas it is hardly observed in ethanol. Consequently, rapid reverse proton transfer takes place from 3K * to the enol triplet state ( 3E *.

The triplet excited state of bilirubin

International Nuclear Information System (INIS)

Land, E.J.

1976-01-01

Pulse radiolysis of benzene solutions of 40 μM bilirubin alone or with 0.1 M biphenyl has yielded evidence for the formation of the triplet excited state of bilirubin. Measurements were made of a number of properties, including the absorption spectrum (lambdasub(max)500nm), lifetime 9μs), extinction coefficient (8800 M -1 cm -1 ), energy level (approximately 150 kJ mol -1 ) and the rate of quenching by oxygen (rate constant, 8.2 x 10 8 M -1 s -1 ). An upper limit of 0.1 has also been obtained for the singlet to triplet crossover efficiency of bilirubin following excitation by 353 nm radiation. Consideration is given to the relevance of these data to the mechanism of bilirubin photo-destruction, both in vivo and in vitro. (U.K.)

Ultrafast Charge and Triplet State Formation in Diketopyrrolopyrrole Low Band Gap Polymer/Fullerene Blends: Influence of Nanoscale Morphology of Organic Photovoltaic Materials on Charge Recombination to the Triplet State

Directory of Open Access Journals (Sweden)

René M. Williams

2017-01-01

Full Text Available Femtosecond transient absorption spectroscopy of thin films of two types of morphologies of diketopyrrolopyrrole low band gap polymer/fullerene-adduct blends is presented and indicates triplet state formation by charge recombination, an important loss channel in organic photovoltaic materials. At low laser fluence (approaching solar intensity charge formation characterized by a 1350 nm band (in ~250 fs dominates in the two PDPP-PCBM blends with different nanoscale morphologies and these charges recombine to form a local polymer-based triplet state on the sub-ns timescale (in ~300 and ~900 ps indicated by an 1100 nm absorption band. The rate of triplet state formation is influenced by the morphology. The slower rate of charge recombination to the triplet state (in ~900 ps belongs to a morphology that results in a higher power conversion efficiency in the corresponding device. Nanoscale morphology not only influences interfacial area and conduction of holes and electrons but also influences the mechanism of intersystem crossing (ISC. We present a model that correlates morphology to the exchange integral and fast and slow mechanisms for ISC (SOCT-ISC and H-HFI-ISC. For the pristine polymer, a flat and unstructured singlet-singlet absorption spectrum (between 900 and 1400 nm and a very minor triplet state formation (5% are observed at low laser fluence.

Triplet Excited States as a Source of Relevant (Bio)Chemical Information

OpenAIRE

Jiménez Molero, María Consuelo; Miranda Alonso, Miguel Ángel

2014-01-01

The properties of triplet excited states are markedly medium-dependent, which turns this species into valuable tools for investigating the microenvironments existing in protein binding pockets. Monitoring of the triplet excited state behavior of drugs within transport proteins (serum albumins and alpha(1)-acid glycoproteins) by laser flash photolysis constitutes a valuable source of information on the strength of interaction, conformational freedom and protection from oxygen or other external...

Controlling Long-Lived Triplet Generation from Intramolecular Singlet Fission in the Solid State

KAUST Repository

Pace, Natalie A.; Zhang, Weimin; Arias, Dylan H.; McCulloch, Iain; Rumbles, Garry; Johnson, Justin C.

2017-01-01

The conjugated polymer poly(benzothiophene dioxide) (PBTDO1) has recently been shown to exhibit efficient intramolecular singlet fission in solution. In this paper, we investigate the role of intermolecular interactions in triplet separation dynamics after singlet fission. We use transient absorption spectroscopy to determine the singlet fission rate and triplet yield in two polymers differing only by side chain motif in both solution and the solid state. Whereas solid-state films show singlet fission rates identical to those measured in solution, the average lifetime of the triplet population increases dramatically, and is strongly dependent on side-chain identity. These results show that it may be necessary to carefully engineer the solid-state microstructure of these “singlet fission polymers” in order to produce the long-lived triplets needed to realize efficient photovoltaic devices.

Controlling Long-Lived Triplet Generation from Intramolecular Singlet Fission in the Solid State

KAUST Repository

Pace, Natalie A.

2017-11-30

The conjugated polymer poly(benzothiophene dioxide) (PBTDO1) has recently been shown to exhibit efficient intramolecular singlet fission in solution. In this paper, we investigate the role of intermolecular interactions in triplet separation dynamics after singlet fission. We use transient absorption spectroscopy to determine the singlet fission rate and triplet yield in two polymers differing only by side chain motif in both solution and the solid state. Whereas solid-state films show singlet fission rates identical to those measured in solution, the average lifetime of the triplet population increases dramatically, and is strongly dependent on side-chain identity. These results show that it may be necessary to carefully engineer the solid-state microstructure of these “singlet fission polymers” in order to produce the long-lived triplets needed to realize efficient photovoltaic devices.

The origin of efficient triplet state population in sulfur-substituted nucleobases

Science.gov (United States)

Mai, Sebastian; Pollum, Marvin; Martínez-Fernández, Lara; Dunn, Nicholas; Marquetand, Philipp; Corral, Inés; Crespo-Hernández, Carlos E.; González, Leticia

2016-10-01

Elucidating the photophysical mechanisms in sulfur-substituted nucleobases (thiobases) is essential for designing prospective drugs for photo- and chemotherapeutic applications. Although it has long been established that the phototherapeutic activity of thiobases is intimately linked to efficient intersystem crossing into reactive triplet states, the molecular factors underlying this efficiency are poorly understood. Herein we combine femtosecond transient absorption experiments with quantum chemistry and nonadiabatic dynamics simulations to investigate 2-thiocytosine as a necessary step to unravel the electronic and structural elements that lead to ultrafast and near-unity triplet-state population in thiobases in general. We show that different parts of the potential energy surfaces are stabilized to different extents via thionation, quenching the intrinsic photostability of canonical DNA and RNA nucleobases. These findings satisfactorily explain why thiobases exhibit the fastest intersystem crossing lifetimes measured to date among bio-organic molecules and have near-unity triplet yields, whereas the triplet yields of canonical nucleobases are nearly zero.

Interplay between singlet and triplet excited states in a conformationally locked donor–acceptor dyad

KAUST Repository

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.

Interplay between singlet and triplet excited states in a conformationally locked donor–acceptor dyad

KAUST Repository

Filatov, Mikhail A.; Etzold, Fabian; Gehrig, Dominik; Laquai, Fré dé ric; Busko, Dmitri; Landfester, Katharina; Baluschev, Stanislav

2015-01-01

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.

Room temperature triplet state spectroscopy of organic semiconductors.

Science.gov (United States)

Reineke, Sebastian; Baldo, Marc A

2014-01-21

Organic light-emitting devices and solar cells are devices that create, manipulate, and convert excited states in organic semiconductors. It is crucial to characterize these excited states, or excitons, to optimize device performance in applications like displays and solar energy harvesting. This is complicated if the excited state is a triplet because the electronic transition is 'dark' with a vanishing oscillator strength. As a consequence, triplet state spectroscopy must usually be performed at cryogenic temperatures to reduce competition from non-radiative rates. Here, we control non-radiative rates by engineering a solid-state host matrix containing the target molecule, allowing the observation of phosphorescence at room temperature and alleviating constraints of cryogenic experiments. We test these techniques on a wide range of materials with functionalities spanning multi-exciton generation (singlet exciton fission), organic light emitting device host materials, and thermally activated delayed fluorescence type emitters. Control of non-radiative modes in the matrix surrounding a target molecule may also have broader applications in light-emitting and photovoltaic devices.

Long-Lived Triplet Excited States of Bent-Shaped Pentacene Dimers by Intramolecular Singlet Fission.

Science.gov (United States)

Sakuma, Takao; Sakai, Hayato; Araki, Yasuyuki; Mori, Tadashi; Wada, Takehiko; Tkachenko, Nikolai V; Hasobe, Taku

2016-03-24

Intramolecular singlet fission (ISF) is a promising photophysical process to construct more efficient light energy conversion systems as one excited singlet state converts into two excited triplet states. Herein we synthesized and evaluated bent-shaped pentacene dimers as a prototype of ISF to reveal intrinsic characters of triplet states (e.g., lifetimes of triplet excited states). In this study, meta-phenylene-bridged TIPS-pentacene dimer (PcD-3Ph) and 2,2'-bipheynyl bridged TIPS-pentacene dimer (PcD-Biph) were newly synthesized as bent-shaped dimers. In the steady-state spectroscopy, absorption and emission bands of these dimers were fully characterized, suggesting the appropriate degree of electronic coupling between pentacene moieties in these dimers. In addition, the electrochemical measurements were also performed to check the electronic interaction between two pentacene moieties. Whereas the successive two oxidation peaks owing to the delocalization were observed in a directly linked-pentacene dimer (PcD) by a single bond, the cyclic voltammograms in PcD-Biph and PcD-3Ph implied the weaker interaction compared to that of p-phenylene-bridged TIPS-pentacene dimer (PcD-4Ph) and PcD. The femtosecond and nanosecond transient absorption spectra clearly revealed the slower ISF process in bent-shaped pentacene dimers (PcD-Biph and PcD-3Ph), more notably, the slower relaxation of the excited triplet states in PcD-Biph and PcD-3Ph. Namely, the quantum yields of triplet states (ΦT) by ISF approximately remain constant (ca. 180-200%) in all dimer systems, whereas the lifetimes of the triplet excited states became much longer (up to 360 ns) in PcD-Biph as compared to PcD-4Ph (15 ns). Additionally, the lifetimes of the corresponding triplet states in PcD-Biph and PcD-3Ph were sufficiently affected by solvent viscosity. In particular, the lifetimes of PcD-Biph triplet state in THF/paraffin (1.0 μs) increased up to approximately three times as compared to that in THF

Triplet excited state properties in variable gap π-conjugated donor–acceptor–donor chromophores

KAUST Repository

Cekli, Seda; Winkel, Russell W.; Alarousu, Erkki; Mohammed, Omar F.; Schanze, Kirk S.

2016-01-01

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.

Triplet excited state properties in variable gap π-conjugated donor–acceptor–donor chromophores

KAUST Repository

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.

Triplet superconductors as the basis for solid-state quantum computing

International Nuclear Information System (INIS)

Gulian, A M; Wood, K S

2003-01-01

We propose triplet superconductors, such as ruthenates, as prospective materials for qubit construction. The vectorial nature of the order parameter in triplet superconductors makes it conceptually easy to estimate the performance of the qubits. The Cooper condensate of pairs in triplet superconductors has all the attributes of Bose-Einstein condensates and should facilitate long decoherence times for these qubits, relative to other vectorial schemes for qubits, such as small ferromagnets. There are other benefits, which the superconducting state provides for requirements such as entanglement between qubits via the proximity effect, etc. We consider these benefits in detail, although our consideration is only preliminary and further experimental and theoretical research will undoubtedly introduce correctives

Confinement sensitivity in quantum dot singlet-triplet relaxation

Science.gov (United States)

Wesslén, C. J.; Lindroth, E.

2017-11-01

Spin-orbit mediated phonon relaxation in a two-dimensional quantum dot is investigated using different confining potentials. Elliptical harmonic oscillator and cylindrical well results are compared to each other in the case of a two-electron GaAs quantum dot subjected to a tilted magnetic field. The lowest energy set of two-body singlet and triplet states are calculated including spin-orbit and magnetic effects. These are used to calculate the phonon induced transition rate from the excited triplet to the ground state singlet for magnetic fields up to where the states cross. The roll of the cubic Dresselhaus effect, which is found to be much more important than previously assumed, and the positioning of ‘spin hot-spots’ are discussed and relaxation rates for a few different systems are exhibited.

Quantum confinement-tunable intersystem crossing and the triplet state lifetime of cationic porphyrin–CdTe quantum dot nano-assemblies

KAUST Repository

Ahmed, Ghada H.

2015-03-27

Here, we report a ground-state interaction between the positively charged cationic porphyrin and the negatively charged carboxylate groups of the thiol ligands on the surface of CdTe quantum dots (QDs), leading to the formation of a stable nanoassembly between the two components. Our time-resolved data clearly demonstrate that we can dramatically tune the intersystem crossing (ISC) and the triplet state lifetime of porphyrin by changing the size of the QDs in the nanoassembly.

Quantum confinement-tunable intersystem crossing and the triplet state lifetime of cationic porphyrin–CdTe quantum dot nano-assemblies

KAUST Repository

Ahmed, Ghada H.; Aly, Shawkat Mohammede; Usman, Anwar; Eita, Mohamed Samir; Melnikov, Vasily; Mohammed, Omar F.

2015-01-01

Here, we report a ground-state interaction between the positively charged cationic porphyrin and the negatively charged carboxylate groups of the thiol ligands on the surface of CdTe quantum dots (QDs), leading to the formation of a stable nanoassembly between the two components. Our time-resolved data clearly demonstrate that we can dramatically tune the intersystem crossing (ISC) and the triplet state lifetime of porphyrin by changing the size of the QDs in the nanoassembly.

Triplet-triplet energy transfer from a UV-A absorber butylmethoxydibenzoylmethane to UV-B absorbers.

Science.gov (United States)

Kikuchi, Azusa; Oguchi-Fujiyama, Nozomi; Miyazawa, Kazuyuki; Yagi, Mikio

2014-01-01

The phosphorescence decay of a UV-A absorber, 4-tert-butyl-4'-methoxydibenzolymethane (BMDBM) has been observed following a 355 nm laser excitation in the absence and presence of UV-B absorbers, 2-ethylhexyl 4-methoxycinnamate (octyl methoxycinnamate, OMC) and octocrylene (OCR) in ethanol at 77 K. The lifetime of the lowest excited triplet (T1) state of BMDBM is significantly reduced in the presence of OMC and OCR. The observed quenching of BMDBM triplet by OMC and OCR suggests that the intermolecular triplet-triplet energy transfer occurs from BMDBM to OMC and OCR. The T1 state of OCR is nonphosphorescent or very weakly phosphorescent. However, we have shown that the energy level of the T1 state of OCR is lower than that of the enol form of BMDBM. Our methodology of energy-donor phosphorescence decay measurements can be applied to the study of the triplet-triplet energy transfer between UV absorbers even if the energy acceptor is nonphosphorescent. In addition, the delayed fluorescence of BMDBM due to triplet-triplet annihilation was observed in the BMDBM-OMC and BMDBM-OCR mixtures in ethanol at 77 K. Delayed fluorescence is one of the deactivation processes of the excited states of BMDBM under our experimental conditions. © 2013 The American Society of Photobiology.

Interfacial charge recombination via the triplet state? Mimicry of photoprotection in the photosynthetic process with a dye-sensitized TiO 2 solar cell reaction

Science.gov (United States)

Weng, Yu-Xiang; Li, Long; Liu, Yin; Wang, Li; Yang, Guo-Zhen; Sheng, Jian-Qun

2002-04-01

Evidence for the photoinduced charge recombination to the excited-triplet state has been observed in chemical solar cell reaction consisting of dye-sensitized TiO 2 colloidal ethanol solution, which mimicks the photoprotection function in the photosynthetic units. The dye is all -trans-retinoic acid, a structural analog of β-carotenoid. Two channels of charge recombination, i.e., through triplet and ground states were observed by nano-second flash photolysis. The possibility of applying the function of photoprotection to the synthetic solar cell is discussed, which provides a potential entry of molecular engineering of the dye to improve the long term stability of the synthetic solar cell.

Triplet exciton formation in organic photovoltaics

Energy Technology Data Exchange (ETDEWEB)

Yang, Xudong; Westenhoff, Sebastian; Howard, Ian; Ford, Thomas; Friend, Richard; Hodgkiss, Justin; Greenham, Neil [Cavendish Laboratory, University of Cambridge (United Kingdom)

2009-07-01

We have recently found that the formation of triplet excitons can be an important loss mechanism in organic photovoltaics, particularly in donor-acceptor blends designed to have high open-circuit voltages. This can occur when the intrachain triplet state lies lower in energy than the charge-transfer state formed at the heterojunction. We find that in a blend based on the polyfluorene derivatives F8BT and PFB, triplet excitons are formed after photoexcitation with much higher efficiency than in the component polymers. We use transient absorption spectroscopy to study the dynamics of charges and triplet excitons on timescales from picoseconds to microseconds. This allows us to determine a characteristic time of {proportional_to} 40 ns for intersystem crossing in the charge-separated state, and to estimate that as many as 75% of photoexcitations lead to the formation of triplet states. To avoid losses to triplet excitons in photovoltaic devices, it is necessary to separate charge pairs before intersystem crossing can occur. We also present photophysical measurements of saturation and relaxation of the triplet excited state absorption used to quantify triplet populations.

Triplet State Formation in Photovoltaic Blends of DPP-Type Copolymers and PC71BM

KAUST Repository

Ochsmann, Julian R.

2015-04-29

The exciton dynamics in pristine films of two structurally related low-bandgap diketopyrrolopyrrole (DPP)-based donor–acceptor copolymers and the photophysical processes in bulk heterojunction solar cells using DPP copolymer:PC71BM blends are investigated by broadband transient absorption (TA) pump-probe experiments covering the vis–near-infrared spectral and fs–μs dynamic range. The experiments reveal surprisingly short exciton lifetimes in the pristine poly­mer films in conjunction with fast triplet state formation. An in-depth analysis of the TA data by multivariate curve resolution analysis shows that in blends with fullerene as acceptor ultrafast exciton dissociation creates charge carriers, which then rapidly recombine on the sub-ns timescale. Furthermore, at the carrier densities created by pulsed laser excitation the charge carrier recombination leads to a substantial population of the polymer triplet state. In fact, virtually quantitative formation of triplet states is observed on the sub-ns timescale. However, the quantitative triplet formation on the sub-ns timescale is not in line with the power conversion efficiencies of devices indicating that triplet state formation is an intensity-dependent process in these blends and is reduced under solar illumination conditions, as free charge carriers can be extracted from the photoactive layer in devices.

Triplet states of carotenoids from photosynthetic bacteria studied by nanosecond ultraviolet and electron pulse irradiation

International Nuclear Information System (INIS)

Bensasson, R.; Land, E.J.; Maudinas, B.

1976-01-01

Absorptions of the triplet excited states of five carotenoids (15,15'-cis phytoene, all-trans phytoene, zeta-carotene, spheroidene and spirillox-anthin), extracted from the photosynthetic bacteria Rhodopseudomonas spheroides and Rhodospirillum rubrum, have been detected in solution using pulse radiolysis and laser flash photolysis. Triplet lifetimes, extinction coefficients, lowest energy levels and quantum efficiencies of formation have been determined. Comparison of the carotenoid triplet energy levels with that of O 2 ('Δsub(g)) suggests that spirilloxanthin, spheroidene and possibly also zeta-carotene, would be expected to protect against photodynamic action caused by O 2 ('Δsub(g)), but not cis or trans phytoene. The S → T intersystem crossing efficiencies of all five polyenes were found to be low, being a few per cent or less. In their protective role these triplet states can only therefore be effectively reached via energy transfer from another triplet, except in the case of O 2 (Δsub(g)). The low crossover efficiencies also mean that light absorbed in such carotenoids in their possible role as accessory pigments would not be wasted in crossing over to the triplet state. (author)

Charge Carrier Generation Followed by Triplet State Formation, Annihilation, and Carrier Recreation in PBDTTT-C:PC 60 BM Photovoltaic Blends

KAUST Repository

Gehrig, Dominik W.

2015-05-22

Triplet state formation after photoexcitation of low-bandgap polymer:fullerene blends has recently been demonstrated, however, the precise mechanism and its impact on solar cell performance is still under debate. Here, we study exciton dissociation, charge carrier generation and triplet state formation in low-bandgap polymer PBDTTT-C:PC60BM bulk heterojunction photovoltaic blends by a combination of fs-µs broadband Vis-NIR transient absorption (TA) pump-probe spectroscopy and multivariate curve resolution (MCR) data analysis. We found sub-ps exciton dissociation and charge generation followed by sub-ns triplet state creation. The carrier dynamics and triplet state dynamics exhibited a very pronounced intensity dependence indicating non-geminate recombination of free carriers is the origin of triplet formation in these blends. Triplets were found to be the dominant state present on the nanosecond timescale. Surprisingly, the carrier population increased again on the ns-µs timescale. We attribute this to triplet-triplet annihilation and the formation of higher energy excited states that subsequently underwent charge transfer. This unique dip and recovery of the charge population is a clear indication that triplets are formed by non-geminate recombination, as such a kinetic is incompatible with a monomolecular triplet state formation process.

Charge Carrier Generation Followed by Triplet State Formation, Annihilation, and Carrier Recreation in PBDTTT-C:PC 60 BM Photovoltaic Blends

KAUST Repository

Gehrig, Dominik W.; Howard, Ian A.; Laquai, Fré dé ric

2015-01-01

Triplet state formation after photoexcitation of low-bandgap polymer:fullerene blends has recently been demonstrated, however, the precise mechanism and its impact on solar cell performance is still under debate. Here, we study exciton dissociation, charge carrier generation and triplet state formation in low-bandgap polymer PBDTTT-C:PC60BM bulk heterojunction photovoltaic blends by a combination of fs-µs broadband Vis-NIR transient absorption (TA) pump-probe spectroscopy and multivariate curve resolution (MCR) data analysis. We found sub-ps exciton dissociation and charge generation followed by sub-ns triplet state creation. The carrier dynamics and triplet state dynamics exhibited a very pronounced intensity dependence indicating non-geminate recombination of free carriers is the origin of triplet formation in these blends. Triplets were found to be the dominant state present on the nanosecond timescale. Surprisingly, the carrier population increased again on the ns-µs timescale. We attribute this to triplet-triplet annihilation and the formation of higher energy excited states that subsequently underwent charge transfer. This unique dip and recovery of the charge population is a clear indication that triplets are formed by non-geminate recombination, as such a kinetic is incompatible with a monomolecular triplet state formation process.

Triplet exciton dynamics

International Nuclear Information System (INIS)

Strien, A.J. van.

1981-01-01

Results are presented of electron spin echo experiments combined with laser flash excitation on triplet states of aromatic molecules. Some of the theoretical and experimental aspects of the photoexcited triplet state are discussed in detail and the electron spin echo spectrometers and laser systems are described. All the experiments described in this thesis were performed at liquid helium temperatures. An account is given of the ESE experiments performed on the photoexcited, non-radiative, triplet state of pentacene in napthalene. This is an example of the ESE technique being used to ascertain the zero-field splitting parameters, the populating and depopulating rates, and the orientation of the pentacene molecules in the naphthalene host. A combination of high resolution laser flash excitation and electron-spin echoes in zero-magnetic field allowed the author to observe directly k(vector)→k(vector)' exciton scattering processes in the one-dimensional triplet excitons in tetrachlorobenzene for the first time. Additional experimental data about exciton scattering is provided and a study of the orientational dependence of the spin-lattice relaxation of the triplet excitons in an external magnetic field is described. (Auth.)

Finite-bias conductance anomalies at a singlet-triplet crossing

DEFF Research Database (Denmark)

Stevanato, Chiara; Leijnse, Martin Christian; Flensberg, Karsten

2012-01-01

at the crossing. Here we show that, in addition, level crossings can give rise to a nearly vertical step-edge, ridge or even a Fano-like ridge-valley feature in the dierential conductance inside the relevant Coulomb diamond. We study a gate-tunable quasidegeneracy between singlet and triplet ground states...

Theory of triplet-triplet annihilation in optically detected magnetic resonance

Science.gov (United States)

Keevers, T. L.; McCamey, D. R.

2016-01-01

Triplet-triplet annihilation allows two low-energy photons to be upconverted into a single high-energy photon. By essentially engineering the solar spectrum, this allows solar cells to be made more efficient and even exceed the Shockley-Quiesser limit. Unfortunately, optimizing the reaction pathway is difficult, especially with limited access to the microscopic time scales and states involved in the process. Optical measurements can provide detailed information: triplet-triplet annihilation is intrinsically spin dependent and exhibits substantial magnetoluminescence in the presence of a static magnetic field. Pulsed optically detected magnetic resonance is especially suitable, since it combines high spin sensitivity with coherent manipulation. In this paper, we develop a time-domain theory of triplet-triplet annihilation for complexes with arbitrary spin-spin coupling. We identify unique "Rabi fingerprints" for each coupling regime and show that this can be used to characterize the microscopic Hamiltonian.

Experimental confirmation of photon-induced spin-flip transitions in helium via triplet metastable yield spectra

International Nuclear Information System (INIS)

Rubensson, Jan-Erik; Moise, Angelica; Richter, Robert; Mihelic, Andrej; Bucar, Klemen; Zitnik, Matjaz

2010-01-01

Doubly excited states below the N=2 ionization threshold are populated by exciting helium atoms in a supersonic beam with monochromatized synchrotron radiation. The fluorescence decay of these states triggers a radiative cascade back to the ground state with large probability to populate long lived singlet and triplet helium metastable states. The yield of metastables is measured using a multichannel plate detector after the beam has passed a singlet-quenching discharge lamp. The variation of the yield observed with the lamp switched on or off is related to the triplet-singlet mixing of the doubly excited states.

Solid state photon upconversion utilizing thermally activated delayed fluorescence molecules as triplet sensitizer

Energy Technology Data Exchange (ETDEWEB)

Wu, Tony C.; Congreve, Daniel N.; Baldo, Marc A., E-mail: baldo@mit.edu [Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)

2015-07-20

The ability to upconvert light is useful for a range of applications, from biological imaging to solar cells. But modern technologies have struggled to upconvert incoherent incident light at low intensities. Here, we report solid state photon upconversion employing triplet-triplet exciton annihilation in an organic semiconductor, sensitized by a thermally activated-delayed fluorescence (TADF) dye. Compared to conventional phosphorescent sensitizers, the TADF dye maximizes the wavelength shift in upconversion due to its small singlet-triplet splitting. The efficiency of energy transfer from the TADF dye is 9.1%, and the conversion yield of sensitizer exciton pairs to singlet excitons in the annihilator is 1.1%. Our results demonstrate upconversion in solid state geometries and with non-heavy metal-based sensitizer materials.

Toward Singlet-Triplet Bistable Nonalternant Kekulé Hydrocarbons: Azulene-to-Naphthalene Rearrangement.

Science.gov (United States)

Das, Soumyajit; Wu, Jishan

2015-12-04

Recent developments of open-shell singlet diradicaloids motivated the search for stable singlet-triplet bistable nonalternant polycyclic hydrocarbons. During the synthesis of this type of molecule, such as the dibenzo-cyclohepta[def]fluorene 3, an unexpected azulene-to-naphthalene rearrangement was observed at room temperature, which resulted in new nonalternant hydrocarbons 8a/8b with a closed-shell singlet ground state. These studies provided insight into the unique chemistry of azulene and challenges for the synthesis of singlet-triplet bistable polycyclic hydrocarbons.

Triplet excited electronic state switching induced by hydrogen bonding: A transient absorption spectroscopy and time-dependent DFT study

Energy Technology Data Exchange (ETDEWEB)

Ravi Kumar, Venkatraman; Ariese, Freek; Umapathy, Siva, E-mail: umapathy@ipc.iisc.ernet.in [Inorganic and Physical Chemistry Department, Indian Institute of Science, Bangalore 560012 (India)

2016-03-21

The solvent plays a decisive role in the photochemistry and photophysics of aromatic ketones. Xanthone (XT) is one such aromatic ketone and its triplet-triplet (T-T) absorption spectra show intriguing solvatochromic behavior. Also, the reactivity of XT towards H-atom abstraction shows an unprecedented decrease in protic solvents relative to aprotic solvents. Therefore, a comprehensive solvatochromic analysis of the triplet-triplet absorption spectra of XT was carried out in conjunction with time dependent density functional theory using the ad hoc explicit solvent model approach. A detailed solvatochromic analysis of the T-T absorption bands of XT suggests that the hydrogen bonding interactions are different in the corresponding triplet excited states. Furthermore, the contributions of non-specific and hydrogen bonding interactions towards differential solvation of the triplet states in protic solvents were found to be of equal magnitude. The frontier molecular orbital and electron density difference analysis of the T{sub 1} and T{sub 2} states of XT indicates that the charge redistribution in these states leads to intermolecular hydrogen bond strengthening and weakening, respectively, relative to the S{sub 0} state. This is further supported by the vertical excitation energy calculations of the XT-methanol supra-molecular complex. The intermolecular hydrogen bonding potential energy curves obtained for this complex in the S{sub 0}, T{sub 1}, and T{sub 2} states support the model. In summary, we propose that the different hydrogen bonding mechanisms exhibited by the two lowest triplet excited states of XT result in a decreasing role of the nπ{sup ∗} triplet state, and are thus responsible for its reduced reactivity towards H-atom abstraction in protic solvents.

Triplet states at an O vacancy in alpha-quartz

DEFF Research Database (Denmark)

Lægsgaard, Jesper

2002-01-01

The energy landscape of an alpha-quartz O vacancy in the lowest triplet state is investigated. Four local minima are identified and geometries, total energies, and electron paramagnetic resonance (EPR) parameters are obtained. On the basis of calculated values for the magnetic dipole interaction...

Scattering Properties of Ground-State 23Na Vapor Using Generalized Scattering Theory

Science.gov (United States)

Al-Harazneh, A. A.; Sandouqa, A. S.; Joudeh, B. R.; Ghassib, H. B.

2018-04-01

The scattering properties of ground-state 23Na vapor are investigated within the framework of the Galitskii-Migdal-Feynman formalism. Viewed as a generalized scattering theory, this formalism is used to calculate the medium phase shifts. The scattering properties of the system—the total, viscosity, spin-exchange, and average cross sections—are then computed using these phase shifts according to standard recipes. The total cross section is found to exhibit the Ramsauer-Townsend effect as well as resonance peaks. These peaks are caused by the large difference between the potentials for electronic spin-singlet and spin-triplet states. They represent quasi-bound states in the system. The results obtained for the complex spin-exchange cross sections are particularly highlighted because of their importance in the spectroscopy of the Na2 dimer. So are the results for the scattering lengths pertaining to both singlet and triplet states. Wherever possible, comparison is made with other published results.

Geometry and bonding in the ground and lowest triplet state of D{sub 6h} symmetric crenellated edged C{sub 6[3m(m-1)+1]}H{sub 6(2m-1)} (m = 2,..., 6) graphene hydrocarbon molecules

Energy Technology Data Exchange (ETDEWEB)

Philpott, Michael R., E-mail: philpott@imr.edu [Center for Computational Materials Science, Institute of Materials Science, Tohoku University, 2-1-1 Katahira, Aoba-ku, 980-8577 Sendai (Japan); Kawazoe, Yoshiyuki [Center for Computational Materials Science, Institute of Materials Science, Tohoku University, 2-1-1 Katahira, Aoba-ku, 980-8577 Sendai (Japan)

2009-03-30

Ab initio plane wave all valence electron based DFT calculations were used to explore the dichotomy of perimeter vs. interior in the electronic and geometric structure of the D{sub 6h} singlet ground state and D{sub 2h} lowest triplet state of planar graphene hydrocarbon molecules with crenellated (arm chair) edges and the general formula C{sub 6[3m(m-1)+1]} H{sub 6(2m-1)} where m = 2,...,6. The largest molecule C{sub 546}H{sub 66} was 4.78 nm across and contained 2250 valence electrons. These molecules are nominally 'fully benzenoid hydrocarbons'. However with increasing size, the core of central atoms abandoned any fully benzenoid geometry they had in small systems and organized into single layer graphite (graphene) structure. The perimeter atoms of the crenellation adopted a conjugated geometry with unequal bonds and between core and perimeter there were some C{sub 6} rings retaining remnants of aromatic sextet-type properties. Compared to a zigzag edge the crenellated edge conferred stability in all the systems studied as measured by the singlet homo-lumo level gap BG{sub 0} and the singlet-lowest triplet energy gap {Delta}E{sub ST}. For the largest crenellated system (m = 6) BG{sub 0} and {Delta}E{sub ST} were approximately 0.7 eV, larger in value than for similarly sized hexagonal graphenes with zigzag edges. Triplet states were identified for all the molecules in the series and in the case of the m = 2 molecule hexabenzocoronene C{sub 42}H{sub 18}, two conformations with D{sub 2h} symmetry were identified and compared to features on the triplet state potential energy surface of benzene.

Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.

Science.gov (United States)

Khvostichenko, Daria; Choi, Andrew; Boulatov, Roman

2008-04-24

We investigated the effect of several computational variables, including the choice of the basis set, application of symmetry constraints, and zero-point energy (ZPE) corrections, on the structural parameters and predicted ground electronic state of model 5-coordinate hemes (iron(II) porphines axially coordinated by a single imidazole or 2-methylimidazole). We studied the performance of B3LYP and B3PW91 with eight Pople-style basis sets (up to 6-311+G*) and B97-1, OLYP, and TPSS functionals with 6-31G and 6-31G* basis sets. Only hybrid functionals B3LYP, B3PW91, and B97-1 reproduced the quintet ground state of the model hemes. With a given functional, the choice of the basis set caused up to 2.7 kcal/mol variation of the quintet-triplet electronic energy gap (DeltaEel), in several cases, resulting in the inversion of the sign of DeltaEel. Single-point energy calculations with triple-zeta basis sets of the Pople (up to 6-311G++(2d,2p)), Ahlrichs (TZVP and TZVPP), and Dunning (cc-pVTZ) families showed the same trend. The zero-point energy of the quintet state was approximately 1 kcal/mol lower than that of the triplet, and accounting for ZPE corrections was crucial for establishing the ground state if the electronic energy of the triplet state was approximately 1 kcal/mol less than that of the quintet. Within a given model chemistry, effects of symmetry constraints and of a "tense" structure of the iron porphine fragment coordinated to 2-methylimidazole on DeltaEel were limited to 0.3 kcal/mol. For both model hemes the best agreement with crystallographic structural data was achieved with small 6-31G and 6-31G* basis sets. Deviation of the computed frequency of the Fe-Im stretching mode from the experimental value with the basis set decreased in the order: nonaugmented basis sets, basis sets with polarization functions, and basis sets with polarization and diffuse functions. Contraction of Pople-style basis sets (double-zeta or triple-zeta) affected the results

On the Josephson effect between superconductors in singlet and triplet spin-pairing states

International Nuclear Information System (INIS)

Pals, J.A.; Haeringen, W. van

1977-01-01

An expression is derived for the Josephson current between two weakly coupled superconductors of which one or both have pairs in a spin-triplet state. It is shown that there can be no Josephson effect up to second order in the transition matrix elements between a superconductor with spin-triplet pairs and one with spin-singlet pairs if the coupling between the two superconductors can be described with a spin-conserving tunnel hamiltonian. This is shown to offer a possibility to investigate experimentally whether a particular superconductor has spin-triplet pairs by coupling it weakly to a well-known spin-singlet pairing superconductor. (Auth.)

Triplet-State Dissolved Organic Matter Quantum Yields and Lifetimes from Direct Observation of Aromatic Amine Oxidation.

Science.gov (United States)

Schmitt, Markus; Erickson, Paul R; McNeill, Kristopher

2017-11-21

Excited triplet state chromophoric dissolved organic matter ( 3 CDOM*) is a short-lived mixture of excited-state species that plays important roles in aquatic photochemical processes. Unlike the study of the triplet states of well-defined molecules, which are amenable to transient absorbance spectroscopy, the study of 3 CDOM* is hampered by it being a complex mixture and its low average intersystem crossing quantum yield (Φ ISC ). This study is an alternative approach to investigating 3 CDOM* using transient absorption laser spectroscopy. The radical cation of N,N,N',N'-tetramethyl-p-phenylenediamine (TMPD), formed through oxidation by 3 CDOM*, was directly observable by transient absorption spectroscopy and was used to probe basic photophysical properties of 3 CDOM*. Quenching and control experiments verified that TMPD •+ was formed from 3 CDOM* under anoxic conditions. Model triplet sensitizers with a wide range of excited triplet state reduction potentials and CDOM oxidized TMPD at near diffusion-controlled rates. This gives support to the idea that a large cross-section of 3 CDOM* moieties are able to oxidize TMPD and that the complex mixture of 3 CDOM* can be simplified to a single signal. Using the TMPD •+ transient, the natural triplet lifetime and Φ ISC for different DOM isolates and natural waters were quantified; values ranged from 12 to 26 μs and 4.1-7.8%, respectively.

Quinoidal Oligo(9,10-anthryl)s with Chain-Length-Dependent Ground States: A Balance between Aromatic Stabilization and Steric Strain Release

KAUST Repository

Lim, Zhenglong

2015-11-12

Quinoidal π-conjugated polycyclic hydrocarbons have attracted intensive research interest due to their unique optical/electronic properties and possible magnetic activity, which arises from a thermally excited triplet state. However, there is still lack of fundamental understanding on the factors that determine the electronic ground states. Herein, by using quinoidal oligo(9,10-anthryl)s, it is demonstrated that both aromatic stabilisation and steric strain release play balanced roles in determining the ground states. Oligomers with up to four anthryl units were synthesised and their ground states were investigated by electronic absorption and electron spin resonance (ESR) spectroscopy, assisted by density functional theory (DFT) calculations. The quinoidal 9,10-anthryl dimer 1 has a closed-shell ground state, whereas the tri- (2) and tetramers (3) both have an open-shell diradical ground state with a small singlet-triplet gap. Such a difference results from competition between two driving forces: the large steric repulsion between the anthryl/phenyl units in the closed-shell quinoidal form that drives the molecule to a flexible open-shell diradical structure, and aromatic stabilisation due to the gain of more aromatic sextet rings in the closed-shell form, which drives the molecule towards a contorted quinoidal structure. The ground states of these oligomers thus depend on the overall balance between these two driving forces and show chain-length dependence. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Triplet state and semiquinone free radical of 5-methoxyquinizarin : a laser flash photolysis and pulse radiolysis study

International Nuclear Information System (INIS)

Pal, H.; Patil, D.K.; Mukherjee, T.; Mittal, J.P.

1992-01-01

The triplet(T) state properties like T-T absorption spectra, quantum yield, energy level and decay kinetics of 5-methoxyquinizarin (5-methoxy-1, 4-dihydroxy-9, 10-anthraquinone; MQZ) have been investigated in cyclohexane, acetonitrile and isopropyl alcohol using nanosecond laser flash photolysis technique. In isopropylalcohol, a neutral semiquinone radical is also formed which has been characterised by comparing the long lived transient spectra with the MQZ-semiquinone spectra obtained by pulse radiolysis of MQZ in the same solvent. A relatively small amount of a long lived transient formed in cyclohexane and acetonitrile, along with the triplet state of MQZ, could not be characterised unambiguously, but has been attributed to the semiquinone radical of MQZ, produced by the reaction of the excited states of the quinone with the solvent. The quantum yield of the semiquinone radical in isopropyl alcohol is considerably higher than the triplet quantum yield, showing that both the excited singlet and the triplet states of the quinone probably react with the solvent molecules to form the semiquinone radical. The photophysical properties of the triplet and the semiquinone radical of MQZ have been compared with those of simple 1,4-disubstituted anthraquinones. (author). 23 refs., 5 figs., 1 tab

Electron scattering from the ground state of mercury

International Nuclear Information System (INIS)

Fursa, D.; Bray, I.

2000-01-01

Full text: Close-coupling calculations have been performed for electron scattering from the ground state of mercury. We have used non-relativistic convergent close-coupling computer code with only minor modifications in order to account for the most prominent relativistic effects. These are the relativistic shift effect and singlet-triplet mixing. Very good agreement with measurements of differential cross sections for elastic scattering and excitation of 6s6p 1 P state at all energies is obtained. It is well recognised that a consistent approach to electron scattering from heavy atoms (like mercury, with nuclear charge Z=80) must be based on a fully relativistic Dirac equations based technique. While development of such technique is under progress in our group, the complexity of the problem ensures that results will not be available in the near future. On other hand, there is considerable interest in reliable theoretical results for electron scattering from heavy atoms from both applications and the need to interpret existing experimental data. This is particularly the case for mercury, which is the major component in fluorescent lighting devices and has been the subject of intense experimental study since nineteen thirties. Similarly to our approach for alkaline-earth atoms we use a model of two valence electrons above an inert Hartree-Fock core to describe the mercury atom. Note that this model does not account for any core excited states which are present in the mercury discrete spectrum. The major effect of missing core-excited states is substantial underestimation of the static dipole polarizability of the mercury ground state (34 a.u.) and consequent underestimation of the forward scattering elastic cross sections. We correct for this by adding in the scattering calculations a phenomenological polarization potential. In order to obtain correct ground state ionization energy for mercury one has to account for the relativistic shift effect. We model this

The importance of spin-orbit coupling and electron correlation in the rationalization of the ground state of the CUO molecule

NARCIS (Netherlands)

Infante, I.A.C.; Visscher, L.

2004-01-01

The importance of electron correlation and spin-orbit coupling in the rationalization of the ground state of the CUO molecule is discussed. It was observed that SOC gave a consistent energy splitting of the triplet state contribution that does not depend much on the method used to compute a

Singlet versus Triplet Excited State Mediated Photoinduced Dehalogenation Reactions of Itraconazole in Acetonitrile and Aqueous Solutions.

Science.gov (United States)

Zhu, Ruixue; Li, Ming-de; Du, Lili; Phillips, David Lee

2017-04-06

Photoinduced dehalogenation of the antifungal drug itraconazole (ITR) in acetonitrile (ACN) and ACN/water mixed solutions was investigated using femtosecond and nanosecond time-resolved transient absorption (fs-TA and ns-TA, respectively) and nanosecond time-resolved resonance Raman spectroscopy (ns-TR 3 ) experiments. An excited resonance energy transfer is found to take place from the 4-phenyl-4,5-dihydro-3H-1,2,4-triazol-3-one part of the molecule to the 1,3-dichlorobenzene part of the molecule when ITR is excited by ultraviolet light. This photoexcitation is followed by a fast carbon-halogen bond cleavage that leads to the generation of radical intermediates via either triplet and/or singlet excited states. It is found that the singlet excited state-mediated carbon-halogen cleavage is the predominant dehalogenation process in ACN solvent, whereas a triplet state-mediated carbon-halogen cleavage prefers to occur in the ACN/water mixed solutions. The singlet-to-triplet energy gap is decreased in the ACN/water mixed solvents and this helps facilitate an intersystem crossing process, and thus, the carbon-halogen bond cleavage happens mostly through an excited triplet state in the aqueous solutions examined. The ns-TA and ns-TR 3 results also provide some evidence that radical intermediates are generated through a homolytic carbon-halogen bond cleavage via predominantly the singlet excited state pathway in ACN but via mainly the triplet state pathway in the aqueous solutions. In strong acidic solutions, protonation at the oxygen and/or nitrogen atoms of the 1,2,4-triazole-3-one group appears to hinder the dehalogenation reactions. This may offer the possibility that the phototoxicity of ITR due to the generation of aryl or halogen radicals can be reduced by protonation of certain moieties in suitably designed ITR halogen-containing derivatives.

Singlet and triplet states of trions in Zinc Selenide-based quantum wells probed by magnetic fields to 50 Tesla

International Nuclear Information System (INIS)

Astakhov, G.V.; Yakovlev, D.R.; Crooker, Scott A.; Barrick, Todd; Dzyubenko, A.B.; Sander, Thomas; Kochereshko, V.P.; Ossau, W.; Faschinger, W.; Waag, A.

2002-01-01

Singlet and triplet states of positively (X + ) and negatively (X - ) charged excitons in ZnSe-based quantum wells have been studied by means of photoluminescence in pulsed magnetic fields up to 50 T. The binding energy of the X - singlet state shows a monotonic increase with magnetic field with a tendency to saturation, while that of the X + slightly decreases. The triplet X + and X - states, being unbound at zero magnetic field, noticeably increase their binding energy in high magnetic fields. The experimental evidence for the interaction between the triplet and singlet states of lTions leading to their anticrossing in magnetic fields has been found.

Heats of Formation of Triplet Ethylene, Ethylidene, and Acetylene

Energy Technology Data Exchange (ETDEWEB)

Nguyen, M.T.; Matus, M.H.; Lester Jr, W.A.; Dixon, David A.

2007-06-28

Heats of formation of the lowest triplet state of ethylene and the ground triplet state of ethylidene have been predicted by high level electronic structure calculations. Total atomization energies obtained from coupled-cluster CCSD(T) energies extrapolated to the complete basis set limit using correlation consistent basis sets (CBS), plus additional corrections predict the following heats of formation in kcal/mol: Delta H0f(C2H4,3A1) = 80.1 at 0 K and 78.5 at 298 K, and Delta H0f(CH3CH,3A") = 86.8 at 0 K and 85.1 at 298 K, with an error of less than +-1.0 kcal/mol. The vertical and adiabatic singlet-triplet separation energies of ethylene were calculated as Delta ES-T,vert = 104.1 and Delta ES-T,adia = 65.8 kcal/mol. These results are in excellent agreement with recent quantum Monte Carlo (DMC) values of 103.5 +- 0.3 and 66.4 +- 0.3 kcal/mol. Both sets of computational values differ from the experimental estimate of 58 +- 3 kcal/mol for the adiabatic splitting. The computed singlet-triplet gap at 0 K for acetylene is Delta ES-T,adia(C2H2) = 90.5 kcal/mol, which is in notable disagreement with the experimental value of 82.6 kcal/mol. The heat of formation of the triplet is Delta H0f(C2H2,3B2) = 145.3 kcal/mol. There is a systematic underestimation of the singlet-triplet gaps in recent photodecomposition experiments by ~;;7 to 8 kcal/mol. For vinylidene, we predict Delta H0f(H2CC,1A1) = 98.8 kcal/mol at 298 K (exptl. 100.3 +- 4.0), Delta H0f(H2CC,3B2) = 146.2 at 298 K, and an energy gap Delta ES-T-adia(H2CC) = 47.7 kcal/mol.

Synthesis and Exciton Dynamics of Triplet Sensitized Conjugated Polymers

KAUST Repository

Andernach, Rolf

2015-07-22

We report the synthesis of a novel polythiophene-based host-guest copolymer incorporating a Pt-porphyrin complex (TTP-Pt) into the backbone for efficient singlet to triplet polymer exciton sensitization. We elucidated the exciton dynamics in thin films of the material by means of Transient Absorption Spectrosopcy (TAS) on multiple timescales and investigated the mechanism of triplet exciton formation. During sensitization, single exciton diffusion is followed by exciton transfer from the polymer backbone to the complex where it undergoes intersystem crossing to the triplet state of the complex. We directly monitored the triplet exciton back transfer from the Pt-porphyrin to the polymer and find that 60% of the complex triplet excitons are transferred with a time constant of 1087 ps. We propose an equilibrium between polymer and porphyrin triplet states as a result of the low triplet diffusion length in the polymer backbone and hence an increased local triplet population resulting in increased triplet-triplet annihilation. This novel system has significant implications for the design of novel materials for triplet sensitized solar cells and up-conversion layers.

Heavy atoms as molecular probes in studying the solvent dependence of the dynamics of triplet exciplexes

International Nuclear Information System (INIS)

Steiner, U.; Winter, G.

1981-01-01

Electron transfer reactions between thiopyronine triplet (acceptor 3 A + ) and the electron donors (D), aniline, p-Br-aniline and p-I-aniline, are investigated by flash spectroscopy in solvents of different viscosity and polarity. Due to the heavy-atom effect the radical yield becomes very sensitive to the solvent influence, which can be explained by the dynamic properties of a triplet exciplex ( 3 (AD + )) formed as a primary product in the reaction between acceptor triplet and donor. Whereas on variation of solvent viscosity the solvent cage effect on the dissociation of 3 (AD + ) is observed, a change in solvent polarity is suggested to affect the radiationless deactivation of 3 (AD + ) to the ground state of the components. (author)

Reversal of Hückel (anti)aromaticity in the lowest triplet states of hexaphyrins and spectroscopic evidence for Baird's rule

Science.gov (United States)

Sung, Young Mo; Yoon, Min-Chul; Lim, Jong Min; Rath, Harapriya; Naoda, Koji; Osuka, Atsuhiro; Kim, Dongho

2015-05-01

The reversal of (anti)aromaticity in a molecule's triplet excited state compared with its closed-shell singlet ground state is known as Baird's rule and has attracted the interest of synthetic, physical organic chemists and theorists because of the potential to modulate the fundamental properties of highly conjugated molecules. Here we show that two closely related bis-rhodium hexaphyrins (R26H and R28H) containing [26] and [28] π-electron peripheries, respectively, exhibit properties consistent with Baird's rule. In the ground state, R26H exhibits a sharp Soret-like band and distinct Q-like bands characteristic of an aromatic porphyrinoid, whereas R28H exhibits a broad absorption spectrum without Q-like bands, which is typical of an antiaromatic porphyrinoid. In contrast, the T-T absorption of R26H is broad, weak and featureless, whereas that of R28H displays an intense and sharp Soret-like band. These spectral signatures, in combination with quantum chemical calculations, are in line with qualitative expectations based on Baird's rule.

Singlet and triplet states of trions in ZuSe-based quantum wells probed by magnetic fields to 50 Tesla

Energy Technology Data Exchange (ETDEWEB)

Astakhov, G. V.; Yakovlev, D. R.; Crooker, S. A. (Scott A.); Barrick, T. (Todd); Dzyubenko, A. B.; Sander, Thomas; Kochereshko, V. P.; Ossau, W.; Faschinger, W.; Waag, A.

2002-01-01

Singlet and triplet states of positively (X{sup +}) and negatively (X{sup -}) charged excitons in ZnSe-based quantum wells have been studied by means of photoluminescence in pulsed magnetic fields up to 50 T. The binding energy of the X{sup -} singlet state shows a monotonic increase with magnetic field with a tendency to saturation, while that of the X{sup +} slightly decreases. The triplet X{sup +} and X{sup -} states, being unbound at zero magnetic field, noticeably increase their binding energy in high magnetic fields. The experimental evidence for the interaction between the triplet and singlet states of lTions leading to their anticrossing in magnetic fields has been found.

Local CC2 response method for triplet states based on Laplace transform: excitation energies and first-order properties.

Science.gov (United States)

Freundorfer, Katrin; Kats, Daniel; Korona, Tatiana; Schütz, Martin

2010-12-28

A new multistate local CC2 response method for calculating excitation energies and first-order properties of excited triplet states in extended molecular systems is presented. The Laplace transform technique is employed to partition the left/right local CC2 eigenvalue problems as well as the linear equations determining the Lagrange multipliers needed for the properties. The doubles part in the equations can then be inverted on-the-fly and only effective equations for the singles part must be solved iteratively. The local approximation presented here is adaptive and state-specific. The density-fitting method is utilized to approximate the electron-repulsion integrals. The accuracy of the new method is tested by comparison to canonical reference values for a set of 12 test molecules and 62 excited triplet states. As an illustrative application example, the lowest four triplet states of 3-(5-(5-(4-(bis(4-(hexyloxy)phenyl)amino)phenyl)thiophene-2-yl)thiophene-2-yl)-2-cyanoacrylic acid, an organic sensitizer for solar-cell applications, are computed in the present work. No triplet charge-transfer states are detected among these states. This situation contrasts with the singlet states of this molecule, where the lowest singlet state has been recently found to correspond to an excited state with a pronounced charge-transfer character having a large transition strength.

Triplet energy transfer and triplet exciton recycling in singlet fission sensitized organic heterojunctions

Science.gov (United States)

Hamid, Tasnuva; Yambem, Soniya D.; Crawford, Ross; Roberts, Jonathan; Pandey, Ajay K.

2017-08-01

Singlet exciton fission is a process where an excited singlet state splits into two triplets, thus leading to generation of multiple excitons per absorbed photon in organic semiconductors. Herein, we report a detailed exciton management approach for multiexciton harvesting over a broadband region of the solar spectrum in singlet fission sensitized organic photodiodes. Through systematic studies on the model cascade of pentacene/rubrene/C60, we found that efficient photocurrent generation from pentacene can still occur despite the presence of a >10nm thick interlayer of rubrene in between the pentacene/C60 heterojunction. Our results show that thin rubrene interlayers of thickness pentacene despite having a reasonably thick rubrene interlayer, that too with higher triplet energy (T1=1.12 eV) than pentacene (T1= 0.86 eV), makes its operation a rather interesting result. We discuss the role of rubrene interlayer film discontinuity, triplet exciton reflection from rubrene interlayer and triplet energy transfer from rubrene to pentacene layer followed by diffusion of triplet excitons through rubrene as plausible mechanisms that would enable triplet excitons from pentacene to generate significant photocurrent in a multilayer organic heterojunction.

ESR spectra of organic molecules in triplet state; studies on the structure, internal interaction and the influence of environment

International Nuclear Information System (INIS)

Kemp, T.

1980-01-01

The origins, features and interpretation of triplet state e.s.r. spectra are described. Examples chosen for discussion include carbenes, nitrenes and excited polyacenes. Newly discovered triplet-state substituted aryl cations are described, the D - parameters of which give information as to mechanism of π-stabilization of these unusual species. (author)

Singlet-triplet annihilation in single LHCII complexes

NARCIS (Netherlands)

Gruber, J.M.; Chmeliov, J.; Kruger, T.P.J.; Valkunas, L.; van Grondelle, R.

2015-01-01

In light harvesting complex II (LHCII) of higher plants and green algae, carotenoids (Cars) have an important function to quench chlorophyll (Chl) triplet states and therefore avoid the production of harmful singlet oxygen. The resulting Car triplet states lead to a non-linear self-quenching

Singlet and triplet polaron relaxation in doubly charged self-assembled quantum dots

International Nuclear Information System (INIS)

Grange, T; Zibik, E A; Ferreira, R; Bastard, G; Carpenter, B A; Phillips, P J; Stehr, D; Winnerl, S; Helm, M; Steer, M J; Hopkinson, M; Cockburn, J W; Skolnick, M S; Wilson, L R

2007-01-01

Polaron relaxation in self-assembled InAs/GaAs quantum dot samples containing 2 electrons per dot is studied using far-infrared, time-resolved pump-probe measurements for transitions between the s-like ground and p-like first excited conduction band states. Spin-flip transitions between singlet and triplet states are observed experimentally in the decay of the absorption bleaching, which shows a clear biexponential dependence. The initial fast decay (∼30 ps) is associated with the singlet polaron decay, while the decay component with the longer time constant (∼5 ns) corresponds to the excited state triplet lifetime. The results are explained by considering the intrinsic Dresselhaus spin-orbit interaction, which induces spin-flip transitions by acoustic phonon emission or phonon anharmonicity. We have calculated the spin-flip decay times, and good agreement is obtained between the experiment and the simulation of the pump-probe signal. Our results demonstrate the importance of spin-mixing effects for intraband energy relaxation in InAs/GaAs quantum dots

Two-dimensional H2O-Cl2 and H2O-Br2 potential surfaces: an ab initio study of ground and valence excited electronic states.

Science.gov (United States)

Hernandez-Lamoneda, Ramón; Rosas, Victor Hugo Uc; Uruchurtu, Margarita I Bernal; Halberstadt, Nadine; Janda, Kenneth C

2008-01-10

All electron ab initio calculations for the interaction of H2O with Cl2 and Br2 are reported for the ground state and the lowest triplet and singlet Pi excited states as a function of both the X-X and O-X bond lengths (X = Cl or Br). For the ground state and lowest triplet state, the calculations are performed with the coupled cluster singles, doubles, and perturbative triple excitation level of correlation using an augmented triple-zeta basis set. For the 1Pi state the multireference average quadratic coupled cluster technique was employed. For several points on the potential, the calculations were repeated with the augmented quadruple-zeta basis set. The ground-state well depths were found to be 917 and 1,183 cm-1 for Cl2 and Br2, respectively, with the triple-zeta basis set, and they increased to 982 and 1,273 cm-1 for the quadruple-zeta basis set. At the geometry of the ground-state minimum, the lowest energy state corresponding to the unperturbed 1Pi states of the halogens increases in energy by 637 and 733 cm-1, respectively, relative to the ground-state dissociation limit of the H2O-X2 complex. Adding the attractive ground-state interaction energy to that of the repulsive excited state predicts a blue-shift, relative to that of the free halogen molecules, of approximately 1,600 cm-1 for H2O-Cl2 and approximately 2,000 cm-1 for H2O-Br2. These vertical blue-shifts for the dimers are greater than the shift of the band maximum upon solvation of either halogen in liquid water.

Highly twisted 1,2:8,9-dibenzozethrenes: Synthesis, ground state, and physical properties

KAUST Repository

Sun, Zhe; Zheng, Bin; Hu, Pan; Huang, Kuo-Wei; Wu, Jishan

2014-01-01

Two soluble and stable 1,2:8,9-dibenzozethrene derivatives (3a,b) are synthesized through a palladium-catalyzed cyclodimerization reaction. X-ray crystallographic analysis shows that these molecules are highly twisted owing to congestion at the cove region. Broken-symmetry DFT calculations predict that they have a singlet biradical ground state with a smaller biradical character and a large singlet-triplet energy gap; these predictions are supported by NMR and electronic absorption measurements. They have small energy gaps and exhibit farred/near-infrared absorption/emission and amphoteric redox behaviors.

Highly twisted 1,2:8,9-dibenzozethrenes: Synthesis, ground state, and physical properties

KAUST Repository

Sun, Zhe

2014-08-08

Two soluble and stable 1,2:8,9-dibenzozethrene derivatives (3a,b) are synthesized through a palladium-catalyzed cyclodimerization reaction. X-ray crystallographic analysis shows that these molecules are highly twisted owing to congestion at the cove region. Broken-symmetry DFT calculations predict that they have a singlet biradical ground state with a smaller biradical character and a large singlet-triplet energy gap; these predictions are supported by NMR and electronic absorption measurements. They have small energy gaps and exhibit farred/near-infrared absorption/emission and amphoteric redox behaviors.

Spin-triplet excitons and anisotropy effects in the S=12 gapped antiferromagnet BaCuSi2O6

International Nuclear Information System (INIS)

Zvyagin, S.A.; Wosnitza, J.; Krzystek, J.; Stern, R.; Jaime, M.; Sasago, Y.; Uchinokura, K.

2007-01-01

BaCuSi 2 O 6 can be regarded as an almost ideal realization of an S=12 system of weakly interacting spin dimers with spin-singlet ground state and gapped excitation spectrum. We argue that the fine structure observed in low-temperature EPR spectra of BaCuSi 2 O 6 is a fingerprint of triplet excitations (excitons). Analyzing the angular dependence of the exciton modes allows us to precisely calculate the zero-field splitting within the triplet states and, correspondingly, the anisotropy parameter, D=0.07cm -1 . The proposed procedure can be applied for studying anisotropy effects in a large number of S=12 gapped quantum antiferromagnets with dimerized or alternating spin structure

Differential cross sections for elastic and inelastic n=2 excitation of ground-state helium at 29.6 and 40.1 eV

International Nuclear Information System (INIS)

Brunger, M.J.

1989-11-01

Differential cross sections have been measured for elastic and inelastic scattering of electrons by ground-state helium at 29.6 and 40.1eV. The normalisation of the cross sections is discussed. Theoretical cross sections have been obtained using a 10-state coupled-channels-optical calculation. In general, there is good agreement between theory and experiment for singlet states but not for triplet. 20 refs., 5 tabs., 6 figs

Nearly Perfect Triplet-Triplet Energy Transfer from Wannier Excitons to Naphthalene in Organic-Inorganic Hybrid Quantum-Well Materials

Science.gov (United States)

Ema, K.; Inomata, M.; Kato, Y.; Kunugita, H.; Era, M.

2008-06-01

We report the observation of extremely efficient energy transfer (greater than 99%) in an organic-inorganic hybrid quantum-well structure consisting of perovskite-type lead bromide well layers and naphthalene-linked ammonium barrier layers. Time-resolved photoluminescence measurements confirm that the transfer is triplet-triplet Dexter-type energy transfer from Wannier excitons in the inorganic well to the triplet state of naphthalene molecules in the organic barrier. Using measurements in the 10 300 K temperature range, we also investigated the temperature dependence of the energy transfer.

Homo- or Hetero- Triplet-Triplet Annihilation? A Case Study with Perylene-Bodipy Dyads/Triads

KAUST Repository

Cui, Xiaoneng

2017-07-06

The photophysical processes of intramolecular ‘ping-pong’ energy transfers in the iodinated reference dyad BDP-I2-Py, as well as the uniodinated dyad BDP-Py and triad BDP-2Py, were studied. For BDP-I2-Py, a forward Förster resonance energy transfer (FRET) from the perylene (Py) unit to the diiodoBDP unit (7 ps) and a backward triplet energy transfer (TTET, 3 ns) from the diiodoBDP unit to the Py unit were observed. For the BDP-Py and BDP-2Py systems, a FRET (5 ~ 8 ps) and a photo-induced electron transfer (PET) (1-1.5 ns) were observed in acetonitrile. The uniodinated dyad and triad were used as the triplet energy acceptor and emitter for a TTA upconversion with palladium tetraphenyltetrabenzoporphyrin as the triplet photosensitizer. A maximum upconversion quantum yield of 12.6 % was measured. Given that the dyad (BDP-Py) contains one BDP unit and one Py unit, while the triad (BDP-2Py) contains two Py units and one BDP unit, and based on the results from steady-state femtosecond and nanosecond transient optical spectroscopies, it is concluded that neither intramolecular homo- triplet-triplet annihilation (TTA) nor intramolecular hetero-TTA is possible during a TTA upconversion for those upconversion systems.

Control of triplet state generation in heavy atom-free BODIPY-anthracene dyads by media polarity and structural factors

KAUST Repository

Filatov, Mikhail A.

2018-02-12

A family of heavy atom-free BODIPY-anthracene dyads (BADs) exhibiting triplet excited state formation from charge-transfer states is reported. Four types of BODIPY scaffolds, different in the alkyl substitution pattern, and four anthracene derivatives have been used to access BADs. The fluorescence and intersystem crossing (ISC) in these dyads depend on donor-acceptor couplings and can be accurately controlled by the substitution or media polarity. Under conditions that do not allow charge transfer (CT), the dyads exhibit fluorescence with high quantum yields. Formation of charge-transfer states triggers ISC and the formation of long-lived triplet excited states in the dyads. The excited state properties were studied by steady-state techniques and ultrafast pump-probe spectroscopy to determine the parameters of the observed processes. Structural information for various BADs was derived from single crystal X-ray structure determinations alongside DFT molecular geometry optimization, revealing the effects of mutual orientation of subunits on the photophysical properties. The calculations showed that alkyl substituents on the BODIPY destabilize CT states in the dyads, thus controlling the charge transfer between the subunits. The effect of the dyad structure on the ISC efficiency was considered at M06-2X level of theory and a correlation between mutual orientation of the subunits and the energy gap between singlet and triplet CT states was studied using multireference CASSCF method.

Control of triplet state generation in heavy atom-free BODIPY-anthracene dyads by media polarity and structural factors

KAUST Repository

Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M; Callaghan, Susan; Flanagan, Keith; Telitchko, Maxime; Wiesner, Thomas; Laquai, Fré dé ric; Senge, Mathias O

2018-01-01

A family of heavy atom-free BODIPY-anthracene dyads (BADs) exhibiting triplet excited state formation from charge-transfer states is reported. Four types of BODIPY scaffolds, different in the alkyl substitution pattern, and four anthracene derivatives have been used to access BADs. The fluorescence and intersystem crossing (ISC) in these dyads depend on donor-acceptor couplings and can be accurately controlled by the substitution or media polarity. Under conditions that do not allow charge transfer (CT), the dyads exhibit fluorescence with high quantum yields. Formation of charge-transfer states triggers ISC and the formation of long-lived triplet excited states in the dyads. The excited state properties were studied by steady-state techniques and ultrafast pump-probe spectroscopy to determine the parameters of the observed processes. Structural information for various BADs was derived from single crystal X-ray structure determinations alongside DFT molecular geometry optimization, revealing the effects of mutual orientation of subunits on the photophysical properties. The calculations showed that alkyl substituents on the BODIPY destabilize CT states in the dyads, thus controlling the charge transfer between the subunits. The effect of the dyad structure on the ISC efficiency was considered at M06-2X level of theory and a correlation between mutual orientation of the subunits and the energy gap between singlet and triplet CT states was studied using multireference CASSCF method.

Experimental Investigation of Triplet Correlation Approximations for Fluid Water.

Science.gov (United States)

Pallewela, Gayani N; Ploetz, Elizabeth A; Smith, Paul E

2018-08-25

Triplet correlations play a central role in our understanding of fluids and their properties. Of particular interest is the relationship between the pair and triplet correlations. Here we use a combination of Fluctuation Solution Theory and experimental pair radial distribution functions to investigate the accuracy of the Kirkwood Superposition Approximation (KSA), as given by integrals over the relevant pair and triplet correlation functions, at a series of state points for pure water using only experimental quantities. The KSA performs poorly, in agreement with a variety of other studies. Several additional approximate relationships between the pair and triplet correlations in fluids are also investigated and generally provide good agreement for the fluid thermodynamics for regions of the phase diagram where the compressibility is small. A simple power law relationship between the pair and triplet fluctuations is particularly successful for state points displaying low to moderately high compressibilities.

Observation of the long-lived triplet excited state of perylenebisimide (PBI) in C^N cyclometalated Ir(III) complexes and application in photocatalytic oxidation.

Science.gov (United States)

Sun, Jifu; Zhong, Fangfang; Zhao, Jianzhang

2013-07-14

Perylenebisimide (PBI) was used to prepare C^N cyclometalated Ir(III) complexes that show strong absorption of visible light and it is the first time the long-lived triplet excited state of PBI chromophore was observed in a transition metal complex (τT = 22.3 μs). Previously, the lifetime of the triplet state of PBI in transition metal complexes was usually shorter than 1.0 μs. Long-lived triplet excited states are useful for applications in photocatalysis or other photophysical processes concerning triplet-triplet-energy-transfer. PBI and amino-PBI were used for preparation of cyclometalated Ir(III) complexes (Ir-2 and Ir-3), in which the PBI chromophore was connected to the coordination center via C≡C π-conjugation bond. The new complexes show strong absorption in visible region (ε = 34,200 M(-1) cm(-1) at 541 nm for Ir-2, and ε = 19,000 at 669 nm for Ir-3), compared to the model complex Ir(ppy)(bpy)[PF6] Ir-1 (ε PBI-localized long-lived (3)IL states were populated for Ir-2 and Ir-3 upon photoexcitation. The complexes were used as triplet photosensitizers for (1)O2-mediated photooxidation of 1,5-dihydronaphthalene to produce juglone, an important intermediate for preparation of anti-cancer compounds. (1)O2 quantum yields (Φ(Δ)) up to 91% were observed for the new Ir(III) complexes and the overall photosensitizing ability is much higher than the conventional Ir(III) complex Ir-1, which shows the typical weak visible light absorption in visible region. Our results are useful for preparation of transition metal complexes that show strong absorption of visible light and long-lived triplet excited state and for the application of these complexes in photocatalysis.

Reactive carbon-chain molecules: synthesis of 1-diazo-2,4-pentadiyne and spectroscopic characterization of triplet pentadiynylidene (H-C[triple bond]C-:C-C[triple bond]C-H).

Science.gov (United States)

Bowling, Nathan P; Halter, Robert J; Hodges, Jonathan A; Seburg, Randal A; Thomas, Phillip S; Simmons, Christopher S; Stanton, John F; McMahon, Robert J

2006-03-15

1-Diazo-2,4-pentadiyne (6a), along with both monodeuterio isotopomers 6b and 6c, has been synthesized via a route that proceeds through diacetylene, 2,4-pentadiynal, and 2,4-pentadiynal tosylhydrazone. Photolysis of diazo compounds 6a-c (lambda > 444 nm; Ar or N2, 10 K) generates triplet carbenes HC5H (1) and HC5D (1-d), which have been characterized by IR, EPR, and UV/vis spectroscopy. Although many resonance structures contribute to the resonance hybrid for this highly unsaturated carbon-chain molecule, experiment and theory reveal that the structure is best depicted in terms of the dominant resonance contributor of penta-1,4-diyn-3-ylidene (diethynylcarbene, H-C[triple bond]C-:C-C[triple bond]C-H). Theory predicts an axially symmetric (D(infinity h)) structure and a triplet electronic ground state for 1 (CCSD(T)/ANO). Experimental IR frequencies and isotope shifts are in good agreement with computed values. The triplet EPR spectrum of 1 (absolute value(D/hc) = 0.6157 cm(-1), absolute value(E/hc) = 0.0006 cm(-1)) is consistent with an axially symmetric structure, and the Curie law behavior confirms that the triplet state is the ground state. The electronic absorption spectrum of 1 exhibits a weak transition near 400 nm with extensive vibronic coupling. Chemical trapping of triplet HC5H (1) in an O2-doped matrix affords the carbonyl oxide 16 derived exclusively from attack at the central carbon.

Concentration-modulated absorption spectroscopy and the triplet state: Photoinduced absorption/bleaching in erythrosin B, rose bengal and eosin y

Science.gov (United States)

Jones, W. Jeremy; Grofcsik, Andras; Kubinyi, Miklos; Thomas, Daniel

2006-07-01

The pump and probe method concentration-modulated absorption spectroscopy has been applied for studying the triplet characteristics of dyes erythrosin B, rose bengal and eosin y in ethanol solutions. Using the 514.5 and 488 nm lines of an argon ion laser for pump and probe beams, respectively, photoinduced bleaching for erythrosin B and eosin y and photoinduced absorption for rose bengal have been observed. The theory developed for describing the interactions of dye molecules of strong triplet forming ability with continuous wave pump and probe beams of Gaussian beam profiles has been tested by analysing the probe power gain or loss at different positions along the optical path of the focused collinear beams. From the gain-modulation frequency curves triplet absorption cross sections and the lifetimes of the triplet states have been determined.

Bright triplet excitons in caesium lead halide perovskites

Science.gov (United States)

Becker, Michael A.; Vaxenburg, Roman; Nedelcu, Georgian; Sercel, Peter C.; Shabaev, Andrew; Mehl, Michael J.; Michopoulos, John G.; Lambrakos, Samuel G.; Bernstein, Noam; Lyons, John L.; Stöferle, Thilo; Mahrt, Rainer F.; Kovalenko, Maksym V.; Norris, David J.; Rainò, Gabriele; Efros, Alexander L.

2018-01-01

Nanostructured semiconductors emit light from electronic states known as excitons. For organic materials, Hund’s rules state that the lowest-energy exciton is a poorly emitting triplet state. For inorganic semiconductors, similar rules predict an analogue of this triplet state known as the ‘dark exciton’. Because dark excitons release photons slowly, hindering emission from inorganic nanostructures, materials that disobey these rules have been sought. However, despite considerable experimental and theoretical efforts, no inorganic semiconductors have been identified in which the lowest exciton is bright. Here we show that the lowest exciton in caesium lead halide perovskites (CsPbX3, with X = Cl, Br or I) involves a highly emissive triplet state. We first use an effective-mass model and group theory to demonstrate the possibility of such a state existing, which can occur when the strong spin-orbit coupling in the conduction band of a perovskite is combined with the Rashba effect. We then apply our model to CsPbX3 nanocrystals, and measure size- and composition-dependent fluorescence at the single-nanocrystal level. The bright triplet character of the lowest exciton explains the anomalous photon-emission rates of these materials, which emit about 20 and 1,000 times faster than any other semiconductor nanocrystal at room and cryogenic temperatures, respectively. The existence of this bright triplet exciton is further confirmed by analysis of the fine structure in low-temperature fluorescence spectra. For semiconductor nanocrystals, which are already used in lighting, lasers and displays, these excitons could lead to materials with brighter emission. More generally, our results provide criteria for identifying other semiconductors that exhibit bright excitons, with potential implications for optoelectronic devices.

High-Yield Excited Triplet States in Pentacene Self-Assembled Monolayers on Gold Nanoparticles through Singlet Exciton Fission.

Science.gov (United States)

Kato, Daiki; Sakai, Hayato; Tkachenko, Nikolai V; Hasobe, Taku

2016-04-18

One of the major drawbacks of organic-dye-modified self-assembled monolayers on metal nanoparticles when employed for efficient use of light energy is the fact that singlet excited states on dye molecules can be easily deactivated by means of energy transfer to the metal surface. In this study, a series of 6,13-bis(triisopropylsilylethynyl)pentacene-alkanethiolate monolayer protected gold nanoparticles with different particle sizes and alkane chain lengths were successfully synthesized and were employed for the efficient generation of excited triplet states of the pentacene derivatives by singlet fission. Time-resolved transient absorption measurements revealed the formation of excited triplet states in high yield (172±26 %) by suppressing energy transfer to the gold surface. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Definition and determination of the triplet-triplet energy transfer reaction coordinate.

Science.gov (United States)

Zapata, Felipe; Marazzi, Marco; Castaño, Obis; Acuña, A Ulises; Frutos, Luis Manuel

2014-01-21

A definition of the triplet-triplet energy transfer reaction coordinate within the very weak electronic coupling limit is proposed, and a novel theoretical formalism is developed for its quantitative determination in terms of internal coordinates The present formalism permits (i) the separation of donor and acceptor contributions to the reaction coordinate, (ii) the identification of the intrinsic role of donor and acceptor in the triplet energy transfer process, and (iii) the quantification of the effect of every internal coordinate on the transfer process. This formalism is general and can be applied to classical as well as to nonvertical triplet energy transfer processes. The utility of the novel formalism is demonstrated here by its application to the paradigm of nonvertical triplet-triplet energy transfer involving cis-stilbene as acceptor molecule. In this way the effect of each internal molecular coordinate in promoting the transfer rate, from triplet donors in the low and high-energy limit, could be analyzed in detail.

Gas-phase hydrolysis of triplet SO2: A possible direct route to atmospheric acid formation

Science.gov (United States)

Donaldson, D. James; Kroll, Jay A.; Vaida, Veronica

2016-07-01

Sulfur chemistry is of great interest to the atmospheric chemistry of several planets. In the presence of water, oxidized sulfur can lead to new particle formation, influencing climate in significant ways. Observations of sulfur compounds in planetary atmospheres when compared with model results suggest that there are missing chemical mechanisms. Here we propose a novel mechanism for the formation of sulfurous acid, which may act as a seed for new particle formation. In this proposed mechanism, the lowest triplet state of SO2 (3B1), which may be accessed by near-UV solar excitation of SO2 to its excited 1B1 state followed by rapid intersystem crossing, reacts directly with water to form H2SO3 in the gas phase. For ground state SO2, this reaction is endothermic and has a very high activation barrier; our quantum chemical calculations point to a facile reaction being possible in the triplet state of SO2. This hygroscopic H2SO3 molecule may act as a condensation nucleus for water, giving rise to facile new particle formation (NPF).

Triplet Transport to and Trapping by Acceptor End Groups on Conjugated Polyfluorene Chains

Energy Technology Data Exchange (ETDEWEB)

Sreearunothai, P.; Miller, J.; Estrada, A.; Asaoka, S.; Kowalczyk, M.; Jang, S.; Cook, A.R.; Preses, J.M.

2011-08-31

Triplet excited states created in polyfluorene (pF) molecules having average lengths up to 170 repeat units were transported to and captured by trap groups at the ends in less {approx}40 ns. Almost all of the triplets attached to the chains reached the trap groups, ruling out the presence of substantial numbers of defects that prevent transport. The transport yields a diffusion coefficient D of at least 3 x 10{sup -4} cm{sup 2} s{sup -1}, which is 30 times typical molecular diffusion and close to a value for triplet transport reported by Keller (J. Am. Chem. Soc.2011, 133, 11289-11298). The triplet states were created in solution by pulse radiolysis; time resolution was limited by the rate of attachment of triplets to the pF chains. Naphthylimide (NI) or anthraquinone (AQ) groups attached to the ends of the chains acted as traps for the triplets, although AQ would not have been expected to serve as a trap on the basis of triplet energies of the separate molecules. The depths of the NI and AQ triplet traps were determined by intermolecular triplet transfer equilibria and temperature dependence. The trap depths are shallow, just a few times thermal energy for both, so a small fraction of the triplets reside in the pF chains in equilibrium with the end-trapped triplets. Trapping by AQ appears to arise from charge transfer interactions between the pF chains and the electron-accepting AQ groups. Absorption bands of the end-trapped triplet states are similar in peak wavelength (760 nm) and shape to the 760 nm bands of triplets in the pF chains but have reduced intensities. When an electron donor, N,N,N',N'-tetramethyl-p-phenylenediamine (TMPD), is added to the solution, it reacts with the end-trapped triplets to remove the 760 nm bands and to make the trapping irreversible. New bands created upon reaction with TMPD may be due to charge transfer states.

A kinetically blocked 1,14:11,12-dibenzopentacene: A persistent triplet diradical of a non-Kekulé polycyclic benzenoid hydrocarbon

KAUST Repository

Li, Yuan; Huang, Kuo-Wei; Sun, Zhe; Webster, Richard D.; Zeng, Zebing; Zeng, Wangdong; Chi, Chunyan; Furukawa, Ko; Wu, Jishan

2014-01-01

The synthesis of high-spin polycyclic hydrocarbons is very challenging due to their extremely high reactivity. Herein, we report the synthesis and characterization of a kinetically blocked 1,14:11,12-dibenzopentacene, DP-Mes, which represents a rare persistent triplet diradical of a non-Kekulé polycyclic benzenoid hydrocarbon. In contrast to its structural isomer 1,14:7,8-dibenzopentacene (heptazethrene) with a singlet biradical ground state, DP-Mes is a triplet diradical as confirmed by ESR and ESTN measurements and density functional theory calculations. DP-Mes also displays intermolecular antiferromagnetic spin interactions in solution at low temperature. © 2014 the Partner Organisations.

Theoretical radiative properties between states of the triplet manifold of NH radical

International Nuclear Information System (INIS)

Owono Owono, L.C.; Jaidane, N.; Ben Lakhdar, Z.

2007-12-01

Ab initio transition dipole moments between states of the triplet manifold of NH radical are presented. This enables the computation of various radiative characteristics such as Einstein coefficients, radiative lifetimes and oscillator strengths. These properties concern valence and Rydberg states as well for which spectroscopic parameters are rather scarce and sometimes inexistent. Our results show good agreement with available experimental data in comparison to other theoretical numbers reported in the literature. This helps to build confidence on the quantities for which data were not found for comparative purposes. It is expected that the present study may enhance further astrophysical and laboratory investigations. (author)

Effect of Temperature and Pressure on Correlation Energy in a Triplet State of a Two Electron Spherical Quantum Dot

Directory of Open Access Journals (Sweden)

A. Rejo Jeice

2013-09-01

Full Text Available The combined effect of hydrostatic pressure and temperature on correlation energy in a triplet state of two electron spherical quantum dot with square well potential is computed. The result is presented taking GaAs dot as an example. Our result shows the correlation energies are inegative in the triplet state contrast to the singlet state ii it increases with increase in pressure  iiifurther decreases due to the application  of temperature iv it approaches zero as dot size approaches infinity and v it contribute 10% decrement in total confined energy to the narrow dots. All the calculations have been carried out with finite models and the results are compared with existing literature.

Benchmarking triplet-triplet annihilation photon upconversion schemes.

Science.gov (United States)

Gertsen, Anders S; Koerstz, Mads; Mikkelsen, Kurt V

2018-05-07

Photon upconversion facilitated by triplet-triplet annihilation in molecular systems is a promising path toward utilization of sub bandgap photons in photovoltaic devices. Prior to the challenging synthesis of new molecules, quantum chemical computations can aid the design process and provide suggestions for new and optimal systems. Here, we benchmark time-dependent density functional methods by their ability to describe relevant photophysical quantities of a range of different types of sensitizer/annihilator pairs to provide guidelines for future computational studies of potential new pairs. Using meta-GGA, hybrid, and range-separated hybrid functionals, we find that the hybrid functionals B3LYP and PBE0 (incorporating low to medium fractions of exact exchange of 20% and 25%, respectively) describe singlet absorptions the best, while triplet energetics are best described by the meta-GGA functionals M06-L and M11-L (incorporating no exact exchange), respectively. Furthermore, we find that the Tamm-Dancoff approximation of time-dependent density functional theory in general does not improve the description of neither singlet nor triplet energies of sensitizer/annihilator pairs.

Magnetically Bistable Nitrenes: Matrix Isolation of Furoylnitrenes in Both Singlet and Triplet States and Triplet 3-Furylnitrene.

Science.gov (United States)

Feng, Ruijuan; Lu, Yan; Deng, Guohai; Xu, Jian; Wu, Zhuang; Li, Hongmin; Liu, Qian; Kadowaki, Norito; Abe, Manabu; Zeng, Xiaoqing

2018-01-10

Two simple acylnitrenes, 2-furoylnitrene (2) and 3-furoylnitrene (6), were generated through 266 nm laser photolysis of the corresponding azides. Both are magnetically bistable in cryogenic matrices, as evidenced by the direct observation of the closed-shell singlet state with IR spectroscopy in solid Ne, Ar, Kr, Xe, and N 2 matrices (3-40 K) and the triplet state in toluene (10 K) with EPR spectroscopy ( 3 2: |D/hc| = 1.48 cm -1 and |E/hc| = 0.029 cm -1 ; 3 6: |D/hc| = 1.39 cm -1 and |E/hc|c = 0.039 cm -1 ). Subsequent visible-light and UV laser irradiations led to the formation of furyl isocyanates (3 and 7) and ring-opening product 3-cyanoacrolein (9-E and 9-Z), respectively, in which the elusive 3-furylnitrene ( 3 8) was also identified by IR and EPR spectroscopy (|D/hc| = 1.12 cm -1 and |E/hc| = 0.005 cm -1 ).

Direct observation of triplet energy transfer from semiconductor nanocrystals.

Science.gov (United States)

Mongin, Cédric; Garakyaraghi, Sofia; Razgoniaeva, Natalia; Zamkov, Mikhail; Castellano, Felix N

2016-01-22

Triplet excitons are pervasive in both organic and inorganic semiconductors but generally remain confined to the material in which they originate. We demonstrated by transient absorption spectroscopy that cadmium selenide semiconductor nanoparticles, selectively excited by green light, engage in interfacial Dexter-like triplet-triplet energy transfer with surface-anchored polyaromatic carboxylic acid acceptors, extending the excited-state lifetime by six orders of magnitude. Net triplet energy transfer also occurs from surface acceptors to freely diffusing molecular solutes, further extending the lifetime while sensitizing singlet oxygen in an aerated solution. The successful translation of triplet excitons from semiconductor nanoparticles to the bulk solution implies that such materials are generally effective surrogates for molecular triplets. The nanoparticles could thereby potentially sensitize a range of chemical transformations that are relevant for fields as diverse as optoelectronics, solar energy conversion, and photobiology. Copyright © 2016, American Association for the Advancement of Science.

Effects of optical pumping in the photo-excitation of organic triplet states

International Nuclear Information System (INIS)

Lin, Tien-Sung; Yang, Tran-Chin; Sloop, David J.

2013-01-01

Highlights: • High electron spin polarization (ESP) was observed in pentacene triplets at room temperature. • The high ESP is transfer to the surrounding nuclear spin by optical pumping in zero-field (ZF). • The ZF transition frequencies and their line width depend on the laser pumping rate. • The spin–lattice relaxation times of the nuclear system are evaluated. - Abstract: Upon the application of laser and microwave pulses, non-zero magnetic moment of a photo-excited triplet state of organic molecules is generated in zero-field (ZF). The time evolution of the transient magnetic moments can be measured by free induction decay (FID) in ZF. The observed ZF spectra become broadened and ZF transition shifted to lower frequencies when the repetition rate of laser excitation is increased, which are attributed to the optical pumping of nuclear polarization (ONP) effect and the associated nuclear spin lattice relaxation processes. The observed ONP effect is discussed in terms of the local field effect and spin diffusion processes in optical pumping

Effects of optical pumping in the photo-excitation of organic triplet states

Energy Technology Data Exchange (ETDEWEB)

Lin, Tien-Sung, E-mail: lin@wustl.edu; Yang, Tran-Chin; Sloop, David J.

2013-08-30

Highlights: • High electron spin polarization (ESP) was observed in pentacene triplets at room temperature. • The high ESP is transfer to the surrounding nuclear spin by optical pumping in zero-field (ZF). • The ZF transition frequencies and their line width depend on the laser pumping rate. • The spin–lattice relaxation times of the nuclear system are evaluated. - Abstract: Upon the application of laser and microwave pulses, non-zero magnetic moment of a photo-excited triplet state of organic molecules is generated in zero-field (ZF). The time evolution of the transient magnetic moments can be measured by free induction decay (FID) in ZF. The observed ZF spectra become broadened and ZF transition shifted to lower frequencies when the repetition rate of laser excitation is increased, which are attributed to the optical pumping of nuclear polarization (ONP) effect and the associated nuclear spin lattice relaxation processes. The observed ONP effect is discussed in terms of the local field effect and spin diffusion processes in optical pumping.

Heavy Atom Substituents as Molecular Probes for Solvent Effects on the Dynamics of Short-lived Triplet Exciplexes

OpenAIRE

Winter, Gerhard; Steiner, Ulrich

1980-01-01

The influence of heavy atom substituents (Br, I) in the electron donor aniline on the electron transfer reaction with thiopyronine triplet is investigated by flash spectroscopy in solvents of different viscosity and polarity. Triplet quenching constants and radical yields are determined. The results are analysed in terms of decay constants of an intermediate triplet exciplex where the heavy atom substituents significantly enhance the intersystem crossing process leading to singlet ground stat...

Polaron pair mediated triplet generation in polymer/fullerene blends

KAUST Repository

Dimitrov, Stoichko D.; Wheeler, Scot; Niedzialek, Dorota; Schroeder, Bob C.; Utzat, Hendrik; Frost, Jarvist M.; Yao, Jizhong; Gillett, Alexander; Tuladhar, Pabitra S.; McCulloch, Iain; Nelson, Jenny; Durrant, James R.

2015-01-01

Electron spin is a key consideration for the function of organic semiconductors in light-emitting diodes and solar cells, as well as spintronic applications relying on organic magnetoresistance. A mechanism for triplet excited state generation in such systems is by recombination of electron-hole pairs. However, the exact charge recombination mechanism, whether geminate or nongeminate and whether it involves spin-state mixing is not well understood. In this work, the dynamics of free charge separation competing with recombination to polymer triplet states is studied in two closely related polymer-fullerene blends with differing polymer fluorination and photovoltaic performance. Using time-resolved laser spectroscopic techniques and quantum chemical calculations, we show that lower charge separation in the fluorinated system is associated with the formation of bound electron-hole pairs, which undergo spin-state mixing on the nanosecond timescale and subsequent geminate recombination to triplet excitons. We find that these bound electron-hole pairs can be dissociated by electric fields.

Polaron pair mediated triplet generation in polymer/fullerene blends

KAUST Repository

Dimitrov, Stoichko D.

2015-03-04

Electron spin is a key consideration for the function of organic semiconductors in light-emitting diodes and solar cells, as well as spintronic applications relying on organic magnetoresistance. A mechanism for triplet excited state generation in such systems is by recombination of electron-hole pairs. However, the exact charge recombination mechanism, whether geminate or nongeminate and whether it involves spin-state mixing is not well understood. In this work, the dynamics of free charge separation competing with recombination to polymer triplet states is studied in two closely related polymer-fullerene blends with differing polymer fluorination and photovoltaic performance. Using time-resolved laser spectroscopic techniques and quantum chemical calculations, we show that lower charge separation in the fluorinated system is associated with the formation of bound electron-hole pairs, which undergo spin-state mixing on the nanosecond timescale and subsequent geminate recombination to triplet excitons. We find that these bound electron-hole pairs can be dissociated by electric fields.

Sensitized Triplet Formation of Chlorophyll-A and beta-Carotene

DEFF Research Database (Denmark)

Jensen, Nina Mejlhede; Wilbrandt, Robert Walter; Pagsberg, Palle Bjørn

1980-01-01

The naphthalene-sensitized formation of triplet excited chlorophyll-a (Chl-a) and all-transß-carotene has been studied by pulse radiolysis. The rate constants for transfer of triplet energy from naphthalene to Chl-a and all-transß-carotene in benzene at 25°C are (3.6 ± 0.6)·109M-1 s-1 and (10.7 ± 1.......2)·109M-1 s-1, respectively. The decays of the excited triplet states of naphthalene, Chl-a and all-transß-carotene all follow a mixed first-and second-order mechanism. The first-order rate constant for triplet decay is strongly dose dependent for naphthalene but only slightly dependent and independent...

Dynamics and configurations of galaxy triplets

International Nuclear Information System (INIS)

Anosova, J.P.; Orlov, V.V.; Chernin, A.D.; Ivanov, A.V.; Kiseleva, L.G.

1990-01-01

The purpose is to infer the probable dynamical states of galaxy triplets by the observed data on their configurations. Two methods are proposed for describing the distributions of the triplet configuration parameters characterizing a tendency to alignment and hierarchy: (1) obtaining a representative sample of configurations and determining its statistical parameters (moments and percentages); and (2) dividing the region of possible configurations of triple systems (Agekian and Anosova, 1967) into a set of segments and finding the probabilities for the configurations to find themselves in each of them. Both these methods allow representation of the data by numerical simulations as well as observations. The effect of projection was studied. It rather overestimates the alignment and hierarchy of the triple systems. Among the parameters of interest there are found some parameters that are least sensitive to projection effects. The samples consist of simulated galaxy triplets (with hidden mass) as well as of 46 probably physical triple galaxies (Karachentseva et al., 1979). The observed triples as well as numerical models show a tendency to alignment. The triple galaxies do not show any tendency to hierarchy (formation of the temporary binaries), but this tendency may be present for simulated triplets without significant dark matter. The significant hidden mass (of order ten times the total mass of a triplet) decreases the probability of forming a binary and so weakens the hierarchy. Small galaxy groups consisting of 3 to 7 members are probably the most prevalent types of galaxy aggregate (Gorbatsky, 1987). Galaxy triplets are the simplest groups, but dynamically nontrivial ones

Characterization of the low-temperature triplet state of chlorophyll in photosystem II core complexes: Application of phosphorescence measurements and Fourier transform infrared spectroscopy.

Science.gov (United States)

Zabelin, Alexey A; Neverov, Konstantin V; Krasnovsky, Alexander A; Shkuropatova, Valentina A; Shuvalov, Vladimir A; Shkuropatov, Anatoly Ya

2016-06-01

Phosphorescence measurements at 77 K and light-induced FTIR difference spectroscopy at 95 K were applied to study of the triplet state of chlorophyll a ((3)Chl) in photosystem II (PSII) core complexes isolated from spinach. Using both methods, (3)Chl was observed in the core preparations with doubly reduced primary quinone acceptor QA. The spectral parameters of Chl phosphorescence resemble those in the isolated PSII reaction centers (RCs). The main spectral maximum and the lifetime of the phosphorescence corresponded to 955±1 nm and of 1.65±0.05 ms respectively; in the excitation spectrum, the absorption maxima of all core complex pigments (Chl, pheophytin a (Pheo), and β-carotene) were observed. The differential signal at 1667(-)/1628(+)cm(-1) reflecting a downshift of the stretching frequency of the 13(1)-keto C=O group of Chl was found to dominate in the triplet-minus-singlet FTIR difference spectrum of core complexes. Based on FTIR results and literature data, it is proposed that (3)Chl is mostly localized on the accessory chlorophyll that is in triplet equilibrium with P680. Analysis of the data suggests that the Chl triplet state responsible for the phosphorescence and the FTIR difference spectrum is mainly generated due to charge recombination in the reaction center radical pair P680(+)PheoD1(-), and the energy and temporal parameters of this triplet state as well as the molecular environment and interactions of the triplet-bearing Chl molecule are similar in the PSII core complexes and isolated PSII RCs. Copyright © 2016 Elsevier B.V. All rights reserved.

Optical and electron paramagnetic resonance studies of the excited triplet states of UV-B absorbers: 2-ethylhexyl salicylate and homomenthyl salicylate.

Science.gov (United States)

Sugiyama, Kazuto; Tsuchiya, Takumi; Kikuchi, Azusa; Yagi, Mikio

2015-09-26

The energy levels and lifetimes of the lowest excited triplet (T1) states of UV-B absorbers, 2-ethylhexyl salicylate (EHS) and homomenthyl salicylate (HMS), and their deprotonated anions (EHS(-) and HMS(-)) were determined through measurements of phosphorescence and electron paramagnetic resonance (EPR) spectra in rigid solutions at 77 K. The observed T1 energies of EHS and HMS are higher than those of butylmethoxydibenzoylmethane, the most widely used UV-A absorber, and octyl methoxycinnamate, the most widely used UV-B absorber. The T1 states of EHS, HMS, EHS(-) and HMS(-) were assigned to almost pure (3)ππ* state from the observed T1 lifetimes and zero-field splitting parameters. EHS and HMS with an intramolecular hydrogen bond show a photoinduced phosphorescence enhancement in ethanol at 77 K. The EPR signals of the T1 states of EHS and HMS also increase in intensity with UV-irradiation time (photoinduced EPR enhancement). The T1 lifetimes of EHS and HMS at room temperature were determined through triplet-triplet absorption measurements in ethanol. The quantum yields of singlet oxygen production by EHS and HMS were determined by using time-resolved near-IR phosphorescence.

Half-metallic superconducting triplet spin multivalves

Science.gov (United States)

Alidoust, Mohammad; Halterman, Klaus

2018-02-01

We study spin switching effects in finite-size superconducting multivalve structures. We examine F1F2SF3 and F1F2SF3F4 hybrids where a singlet superconductor (S) layer is sandwiched among ferromagnet (F) layers with differing thicknesses and magnetization orientations. Our results reveal a considerable number of experimentally viable spin-valve configurations that lead to on-off switching of the superconducting state. For S widths on the order of the superconducting coherence length ξ0, noncollinear magnetization orientations in adjacent F layers with multiple spin axes leads to a rich variety of triplet spin-valve effects. Motivated by recent experiments, we focus on samples where the magnetizations in the F1 and F4 layers exist in a fully spin-polarized half-metallic phase, and calculate the superconducting transition temperature, spatially and energy resolved density of states, and the spin-singlet and spin-triplet superconducting correlations. Our findings demonstrate that superconductivity in these devices can be completely switched on or off over a wide range of magnetization misalignment angles due to the generation of equal-spin and opposite-spin triplet pairings.

Pyridine-2,6-diyl dinitroxides as room-temperature triplet ligands

Energy Technology Data Exchange (ETDEWEB)

Kawakami, Hinako; Tonegawa, Asato; Ishida, Takayuki, E-mail: takayuki.ishida@uec.ac.jp [Department of Engineering Science, The University of Electro-Communications, Tokyo (Japan)

2016-02-01

We have proposed tert-butyl 2-pyridyl nitroxide radicals as a promising paramagnetic chelating ligand, where the direct radical-metal bond leads to strong magnetic interaction. We successfully synthesized and isolated PyBN derivatives (pyridine-2,6-diyl bis(tert-butyl nitroxides)). The molecular and crystal structures of the target biradicals, MesPyBN, AntPyBN and tBuOPyBN were determined from the X-ray crystal structure analysis, which possess mesityl, 9-anthryl and tert-butoxy groups at the 5-position of the pyridine ring, respectively. The ground triplet state was characterized by means of SQUID susceptometry for each compound. On heating, the χ{sub m}T values of all the PyBN derivatives increased and reached a plateau at ca. 1.0 cm{sup 3} K mol{sup −1} at 300 K. It implies that biradicals behaved as triplet molecules even at room temperature, or 2J/k{sub B} >> 300 K. From the decay monitored in solution electron-spin resonance spectroscopy, MesPyBN was the most persistent, while tBuOPyBN was the most reactive, of the three.

Photoexcited singlet and triplet states of a UV absorber ethylhexyl methoxycrylene.

Science.gov (United States)

Kikuchi, Azusa; Hata, Yuki; Kumasaka, Ryo; Nanbu, Yuichi; Yagi, Mikio

2013-01-01

The excited states of UV absorber, ethylhexyl methoxycrylene (EHMCR) have been studied through measurements of UV absorption, fluorescence, phosphorescence and electron paramagnetic resonance (EPR) spectra in ethanol. The energy levels of the lowest excited singlet (S1) and triplet (T1) states of EHMCR were determined. The energy levels of the S1 and T1 states of EHMCR are much lower than those of photolabile 4-tert-butyl-4'-methoxydibenzoylmethane. The energy levels of the S1 and T1 states of EHMCR are lower than those of octyl methoxycinnamate. The weak phosphorescence and EPR B(min) signals were observed and the lifetime was estimated to be 93 ms. These facts suggest that the significant proportion of the S1 molecules undergoes intersystem crossing to the T1 state, and the deactivation process from the T1 state is predominantly radiationless. The photostability of EHMCR arises from the (3)ππ* character in the T1 state. The zero-field splitting (ZFS) parameter in the T1 state is D** = 0.113 cm(-1). © 2012 The Authors Photochemistry and Photobiology © 2012 The American Society of Photobiology.

Exciplex-Sensitized Triplet-Triplet Annihilation in Heterojunction Organic Thin-Film.

Science.gov (United States)

Lin, Bo-Yen; Easley, Connor J; Chen, Chia-Hsun; Tseng, Po-Chen; Lee, Ming-Zer; Sher, Pin-Hao; Wang, Juen-Kai; Chiu, Tien-Lung; Lin, Chi-Feng; Bardeen, Christopher J; Lee, Jiun-Haw

2017-03-29

A new concept for organic light-emitting diodes (OLEDs) is presented, which is called exciplex-sensitized triplet-triplet annihilation (ESTTA). The exciplex formed at the organic heterojunction interface of 4,4',4″-tris(N-3-methyphenyl-N-phenyl-amino) triphenylamine and 9,10-bis(2'-naphthyl) anthracene (ADN) is used to sensitize the triplet-triplet annihilation (TTA) process on the ADN molecules. This results in a turn-on voltage (2.2 V) of the blue emission from the OLED below the bandgap (2.9 eV). From the transient electroluminescence measurement, blue emission totally came from the TTA process without direct recombination on the ADN molecules. The blue singlet exciton from the TTA process can be quenched by energy transfer to the exciplex, as revealed by transient photoluminescence measurements. This can be prevented by blocking the energy transfer path and improving the radiative recombination rate of blue emission. With the insertion of the "triplet diffusion and singlet blocking (TDSB)" layer and the incorporation of the dopant material, an ESTTA-OLED with external quantum efficiency of 5.1% was achieved, which consists of yellow and blue emission coming from the exciplex and ESTTA process, respectively.

Spin-rotation symmetry breaking and triplet superconducting state in doped topological insulator CuxBi2Se3

Science.gov (United States)

Zheng, Guo-Qing

Spontaneous symmetry breaking is an important concept for understanding physics ranging from the elementary particles to states of matter. For example, the superconducting state breaks global gauge symmetry, and unconventional superconductors can break additional symmetries. In particular, spin rotational symmetry is expected to be broken in spin-triplet superconductors. However, experimental evidence for such symmetry breaking has not been obtained so far in any candidate compounds. We report 77Se nuclear magnetic resonance measurements which showed that spin rotation symmetry is spontaneously broken in the hexagonal plane of the electron-doped topological insulator Cu0.3Bi2Se3 below the superconducting transition temperature Tc =3.4 K. Our results not only establish spin-triplet (odd parity) superconductivity in this compound, but also serve to lay a foundation for the research of topological superconductivity (Ref.). We will also report the doping mechanism and superconductivity in Sn1-xInxTe.

Photodegradation mechanism of sulfonamides with excited triplet state dissolved organic matter: A case of sulfadiazine with 4-carboxybenzophenone as a proxy

International Nuclear Information System (INIS)

Li, Yingjie; Wei, Xiaoxuan; Chen, Jingwen; Xie, Hongbin; Zhang, Ya-nan

2015-01-01

Highlights: • Excited triplet state of dissolved organic matter ( 3 DOM * ) is largely responsible for the enhanced photodegradation of sulfadiazine. • Electron followed by proton transfer is a major mechanism for the reactions of sulfadiazine with 3 DOM * proxies. • Two reaction sites (amino- or sulfonyl-N) and sulfadiazine radicals were identified in the reactions of sulfadiazine with 3 DOM * proxies. - Abstract: Excited triplet states of dissolved organic matter ( 3 DOM*) are important players for photodegradation sulfonamide antibiotics (SAs) in sunlit natural waters. However, the triplet-mediated reaction mechanism was poorly understood. In this study, we investigated the reaction adopting sulfadiazine as a representative SA and 4-carboxybenzophenone (CBBP)as a proxy of DOM. Results showed that the excited triplet state of CBBP ( 3 CBBP*) is responsible for the photodegradation of sulfadiazine. The reaction of 3 CBBP* with substructure model compounds verified there are two reaction sites (amino-or sulfonyl-N atoms) of sulfadiazine. Density functional theory calculations were performed, which unveiled that electrons transfer from the N reaction sites to the carbonyl oxygen atom of 3 CBBP* moiety, followed by proton transfers, leading to the formation of sulfadiazine radicals. Laser flash photolysis experiments were performed to confirm the mechanism. Thus, this study identified that the photodegradation mechanism of SAs initiated by 3 DOM*, which is important for understanding the photochemical fate, predicting the photoproducts, and assessing the ecological risks of SAs in the aquatic environment

The ground state magnetic moment and susceptibility of a two electron Gaussian quantum dot

Science.gov (United States)

Boda, Aalu; Chatterjee, Ashok

2018-04-01

The problem of two interacting electrons moving in a two-dimensional semiconductor quantum dot with Gaussian confinement under the influence of an external magnetic field is studied by using a method of numerical diagonalization of the Hamiltonian matrix with in the effective-mass approximation. The energy spectrum is calculated as a function of the magnetic field. We find the ground state magnetic moment and the magnetic susceptibility show zero temperature diamagnetic peaks due to exchange induced singlet-triplet oscillations. The position and the number of these peaks depend on the size of the quantum dot and also strength of the electro-electron interaction. The theory is applied to a GaAs quantum dot.

Computational Prediction of Excited-State Carbon Tunneling in the Two Steps of Triplet Zimmerman Di-π-Methane Rearrangement.

Science.gov (United States)

Li, Xin; Liao, Tao; Chung, Lung Wa

2017-11-22

The photoinduced Zimmerman di-π-methane (DPM) rearrangement of polycyclic molecules to form synthetically useful cyclopropane derivatives was found experimentally to proceed in a triplet excited state. We have applied state-of-the-art quantum mechanical methods, including M06-2X, DLPNO-CCSD(T) and variational transition-state theory with multidimensional tunneling corrections, to an investigation of the reaction rates of the two steps in the triplet DPM rearrangement of dibenzobarrelene, benzobarrelene and barrelene. This study predicts a high probability of carbon tunneling in regions around the two consecutive transition states at 200-300 K, and an enhancement in the rates by 104-276/35-67% with carbon tunneling at 200/300 K. The Arrhenius plots of the rate constants were found to be curved at low temperatures. Moreover, the computed 12 C/ 13 C kinetic isotope effects were affected significantly by carbon tunneling and temperature. Our predictions of electronically excited-state carbon tunneling and two consecutive carbon tunneling are unprecedented. Heavy-atom tunneling in some photoinduced reactions with reactive intermediates and narrow barriers can be potentially observed at relatively low temperature in experiments.

Can Baird's and Clar's Rules Combined Explain Triplet State Energies of Polycyclic Conjugated Hydrocarbons with Fused 4nπ- and (4n + 2)π-Rings?

Science.gov (United States)

Ayub, Rabia; Bakouri, Ouissam El; Jorner, Kjell; Solà, Miquel; Ottosson, Henrik

2017-06-16

Compounds that can be labeled as "aromatic chameleons" are π-conjugated compounds that are able to adjust their π-electron distributions so as to comply with the different rules of aromaticity in different electronic states. We used quantum chemical calculations to explore how the fusion of benzene rings onto aromatic chameleonic units represented by biphenylene, dibenzocyclooctatetraene, and dibenzo[a,e]pentalene modifies the first triplet excited states (T 1 ) of the compounds. Decreases in T 1 energies are observed when going from isomers with linear connectivity of the fused benzene rings to those with cis- or trans-bent connectivities. The T 1 energies decreased down to those of the parent (isolated) 4nπ-electron units. Simultaneously, we observe an increased influence of triplet state aromaticity of the central 4n ring as given by Baird's rule and evidenced by geometric, magnetic, and electron density based aromaticity indices (HOMA, NICS-XY, ACID, and FLU). Because of an influence of triplet state aromaticity in the central 4nπ-electron units, the most stabilized compounds retain the triplet excitation in Baird π-quartets or octets, enabling the outer benzene rings to adapt closed-shell singlet Clar π-sextet character. Interestingly, the T 1 energies go down as the total number of aromatic cycles within a molecule in the T 1 state increases.

Triplet-triplet energy transfer from chlorophylls to carotenoids in two antenna complexes from dinoflagellate Amphidinium carterae

Czech Academy of Sciences Publication Activity Database

Kvíčalová, Z.; Alster, J.; Hofmann, E.; Khoroshyy, P.; Litvín, Radek; Bína, David; Polívka, Tomáš; Pšenčík, J.

2016-01-01

Roč. 1857, č. 4 (2016), s. 341-349 ISSN 0005-2728 R&D Projects: GA ČR GBP501/12/G055 Institutional support: RVO:60077344 Keywords : Dinoflagellate * Chlorophyll * Carotenoid * Triplet state Subject RIV: BO - Biophysics Impact factor: 4.932, year: 2016

Generation of Triplet Excited States via Photoinduced Electron Transfer in meso-anthra-BODIPY: Fluorogenic Response toward Singlet Oxygen in Solution and in Vitro

KAUST Repository

Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Savoie, Huguette; Flanagan, Keith J.; Sy, Cindy; Sitte, Elisabeth; Telitchko, Maxime; Laquai, Fré dé ric; Boyle, Ross W.; Senge, Mathias O.

2017-01-01

Heavy atom-free BODIPY-anthracene dyads (BADs) generate locally excited triplet states by way of photoinduced electron transfer (PeT), followed by recombination of the resulting charge-separated states (CSS). Subsequent quenching of the triplet states by molecular oxygen produces singlet oxygen (1O2), which reacts with the anthracene moiety yielding highly fluorescent species. The steric demand of the alkyl substituents in the BODIPY subunit defines the site of 1O2 addition. Novel bis- and tetraepoxides and bicyclic acetal products, arising from rearrangements of anthracene endoperoxides were isolated and characterized. 1O2 generation by BADs in living cells enables visualization of the dyads distribution, promising new imaging applications.

Generation of Triplet Excited States via Photoinduced Electron Transfer in meso-anthra-BODIPY: Fluorogenic Response toward Singlet Oxygen in Solution and in Vitro

KAUST Repository

Filatov, Mikhail A.

2017-04-14

Heavy atom-free BODIPY-anthracene dyads (BADs) generate locally excited triplet states by way of photoinduced electron transfer (PeT), followed by recombination of the resulting charge-separated states (CSS). Subsequent quenching of the triplet states by molecular oxygen produces singlet oxygen (1O2), which reacts with the anthracene moiety yielding highly fluorescent species. The steric demand of the alkyl substituents in the BODIPY subunit defines the site of 1O2 addition. Novel bis- and tetraepoxides and bicyclic acetal products, arising from rearrangements of anthracene endoperoxides were isolated and characterized. 1O2 generation by BADs in living cells enables visualization of the dyads distribution, promising new imaging applications.

Laser induced transient absorptions of the excited triplet state of 9,10-anthraquinone-2-sulfonate. A further study by 248 nm laser photolysis

International Nuclear Information System (INIS)

Ma Jianhua; Lin Weizheng; Wang Wenfen; Yao Side; Lin Nianyun

1999-01-01

Transient absorption spectrum of triplet state of 9,10-anthraquinone-2-sulfonate (AQS) in aqueous solution has been investigated using 248 nm (KrF) laser photolysis. A whole transient absorption spectrum with absorption maxim at 380 nm and 580 nm has been assigned to triple AQS from detailed kinetic analysis of decay of 380 nm and 580 nm signals, which is the neat characteristic absorption of triplet AQS reported for the first time. In addition, the difference in feature of the spectrum of triplet AQS in H 2 O and that in CH 3 CN was eliminated by further study using 248 nm laser pulses

Sub-ns triplet state formation by non-geminate recombination in PSBTBT:PC 70 BM and PCPDTBT:PC 60 BM organic solar cells

KAUST Repository

Etzold, Fabian; Howard, Ian A.; Forler, Nina; Melnyk, Anton; Andrienko, Denis; Hansen, Michael Ryan; Laquai, Fré dé ric

2015-01-01

The solid-state morphology and photo-generated charge carrier dynamics in low-bandgap polymer:fullerene bulk heterojunction photovoltaic blends using the donor–acceptor type copolymers PCPDTBT or its silicon-substituted analogue PSBTBT as donors are compared by two-dimensional (2D) solid-state nuclear magnetic resonance (NMR) and femto-to microsecond broadband Vis-NIR transient absorption (TA) pump–probe spectroscopy. The 2D solid-state NMR experiments demonstrate that the film morphology of PCPDTBT:PC60BM blends processed with additives such as octanedithiol (ODT) are similar to those of PSBTBT:PC60BM blends in terms of crystallinity, phase segregation, and interfacial contacts. The TA experiments and analysis of the TA data by multivariate curve resolution (MCR) reveal that after exciton dissociation and free charge formation, fast sub-nanosecond non-geminate recombination occurs which leads to a substantial population of the polymer's triplet state. The extent to which triplet states are formed depends on the initial concentration of free charges, which itself is controlled by the microstructure of the blend, especially in case of PCPDTBT:PC60BM. Interestingly, PSBTBT:PC70BM blends show a higher charge generation efficiency, but less triplet state formation at similar free charge carrier concentrations. This indicates that the solid-state morphology and interfacial structures of PSBTBT:PC70BM blends reduces non-geminate recombination, leading to superior device performance compared to optimized PCPDTBT:PC60BM blends.

Sub-ns triplet state formation by non-geminate recombination in PSBTBT:PC 70 BM and PCPDTBT:PC 60 BM organic solar cells

KAUST Repository

Etzold, Fabian

2015-03-02

The solid-state morphology and photo-generated charge carrier dynamics in low-bandgap polymer:fullerene bulk heterojunction photovoltaic blends using the donor–acceptor type copolymers PCPDTBT or its silicon-substituted analogue PSBTBT as donors are compared by two-dimensional (2D) solid-state nuclear magnetic resonance (NMR) and femto-to microsecond broadband Vis-NIR transient absorption (TA) pump–probe spectroscopy. The 2D solid-state NMR experiments demonstrate that the film morphology of PCPDTBT:PC60BM blends processed with additives such as octanedithiol (ODT) are similar to those of PSBTBT:PC60BM blends in terms of crystallinity, phase segregation, and interfacial contacts. The TA experiments and analysis of the TA data by multivariate curve resolution (MCR) reveal that after exciton dissociation and free charge formation, fast sub-nanosecond non-geminate recombination occurs which leads to a substantial population of the polymer\\'s triplet state. The extent to which triplet states are formed depends on the initial concentration of free charges, which itself is controlled by the microstructure of the blend, especially in case of PCPDTBT:PC60BM. Interestingly, PSBTBT:PC70BM blends show a higher charge generation efficiency, but less triplet state formation at similar free charge carrier concentrations. This indicates that the solid-state morphology and interfacial structures of PSBTBT:PC70BM blends reduces non-geminate recombination, leading to superior device performance compared to optimized PCPDTBT:PC60BM blends.

Does the concept of Clar's aromatic sextet work for dicationic forms of polycyclic aromatic hydrocarbons?--testing the model against charged systems in singlet and triplet states.

Science.gov (United States)

Dominikowska, Justyna; Palusiak, Marcin

2011-07-07

The concept of Clar's π-electron aromatic sextet was tested against a set of polycyclic aromatic hydrocarbons in neutral and doubly charged forms. Systems containing different types of rings (in the context of Clar's concept) were chosen, including benzene, naphthalene, anthracene, phenanthrene and triphenylene. In the case of dicationic structures both singlet and triplet states were considered. It was found that for singlet state dicationic structures the concept of aromatic sextet could be applied and the local aromaticity could be discussed in the context of that model, whereas in the case of triplet state dicationic structures Clar's model rather failed. Different aromaticity indices based on various properties of molecular systems were applied for the purpose of the studies. The discussion about the interdependence between the values of different aromaticity indices applied to neutral and charged systems in singlet and triplet states is also included. This journal is © the Owner Societies 2011

Triplets pass their pressure test

CERN Multimedia

2007-01-01

All the LHC inner triplets have now been repaired and are in position. The first ones have passed their pressure tests with flying colours. The repaired inner triplet at LHC Point 1, right side (1R). Ranko Ostojic (on the right), who headed the team responsible for repairing the triplets, shows the magnet to Robert Zimmer, President of the University of Chicago and of Fermi Research Alliance, who visited CERN on 20th August.Three cheers for the triplets! All the LHC inner triplets have now been repaired and are in position in the tunnel. Thanks to the mobilisation of a multidisciplinary team from CERN and Fermilab, assisted by the KEK Laboratory and the Lawrence Berkeley National Laboratory (LBNL), a solution has been found, tested, validated and applied. At the end of March this year, one of the inner triplets at Point 5 failed to withstand a pressure test. A fault was identified in the supports of two out of the three quadruple magne...

Di-Neutral Pion Production in the Triplet P Wave States of Charmonium

Energy Technology Data Exchange (ETDEWEB)

Vidnovic, Theodore, III [Minnesota U.

2002-12-01

Fermilab experiment E835 has used proton-antiproton annihilations to perform a search for charmonium in the $\\pi^0 \\pi^0$ final state in the triplet P-wave region (3340-3570 MeV). States with even total angular momentum and positive Parity and C-parity have access to the $\\pi^0 \\pi^0$ final state. An enhancement in the $p\\bar{p} \\to \\pi^0 \\pi^0$ cross section was observed at the $X_{c0}$ resonance. The enhancement was found to be a factor of 20 larger than the expected resonant cross section and was attributed to interference between the $X_{c0}$ and the large non-resonant continuum. The general helicity structure of the $\\pi^0 \\pi^0$ differential cross section was studied and the product of the branching fractions, $Br(p\\bar{p}\\to X_{c0}$ ) x Br($X_{c0} \\to \\pi^0 \\pi^0$ ) = (5.09 ± 0.81(stat) ± 0.25 (sys) x $10^{-7}$ was measured.

Generation and decay dynamics of triplet excitons in Alq3 thin films under high-density excitation conditions.

Science.gov (United States)

Watanabe, Sadayuki; Furube, Akihiro; Katoh, Ryuzi

2006-08-31

We studied the generation and decay dynamics of triplet excitons in tris-(8-hydroxyquinoline) aluminum (Alq3) thin films by using transient absorption spectroscopy. Absorption spectra of both singlet and triplet excitons in the film were identified by comparison with transient absorption spectra of the ligand molecule (8-hydroxyquinoline) itself and the excited triplet state in solution previously reported. By measuring the excitation light intensity dependence of the absorption, we found that exciton annihilation dominated under high-density excitation conditions. Annihilation rate constants were estimated to be gammaSS = (6 +/- 3) x 10(-11) cm3 s(-1) for single excitons and gammaTT = (4 +/- 2) x 10(-13) cm3 s(-1) for triplet excitons. From detailed analysis of the light intensity dependence of the quantum yield of triplet excitons under high-density conditions, triplet excitons were mainly generated through fission from highly excited singlet states populated by singlet-singlet exciton annihilation. We estimated that 30% of the highly excited states underwent fission.

Proximity effects and Josephson currents in ferromagnet. Spin-triplet superconductors junctions

International Nuclear Information System (INIS)

Terrade, Damien

2015-01-01

Spin-triplet superconductivity, first attached to the description of 3 He, is now generally considered to also occur in heavy-fermions compounds and in perovskite ruthenium oxide Sr 2 RuO 4 . The latter material is especially interesting since many experiments show strong evidences for a unitary chiral spin-triplet state. Moreover, the recent fabrication of thin heterostructures made of ferromagnetic SrRuO 3 on the top of Sr 2 RuO 4 strongly encourages new theoretical studies on the interplay between spin-triplet superconductor and ferromagnet in similar fashion to spin-singlet superconductors. Using an extended tight-binding Hamiltonian to model the superconductor, we discuss in this thesis the specific proximity effects of such interface by solving self-consistently the Bogoliubov-De Gennes equations on two- and three-dimensional lattices in the ballistic limit. We obtain the spatial profile of the superconducting order parameters at the interface as well as the spin-polarisation and the current across the Josephson junctions. In contrast to heterostructures made of spin-singlet superconductor, we show that the physical properties at the interface are not only controlled by the strength of the magnetization inside the ferromagnet but also by its orientation due to the existence of a finite pair spin projection of the spin-triplet Cooper pairs. We analyse in the first part the spin-polarisation and the Gibbs free energy at the three-dimensional ferromagnet-chiral spin-triplet superconductor interface. Then, the second part of the thesis is dedicated to the study of the Josephson junctions made of a chiral spin-triplet superconductor and a ferromagnetic barrier. More precisely, we analyse the existence of 0-π state transitions in two- and three-dimensional junctions with respect to the strength and the orientation of the magnetization. Finally, we study the proximity effects at the interface of helical spin-triplet superconductors. They differ from the chiral

Phasic Triplet Markov Chains.

Science.gov (United States)

El Yazid Boudaren, Mohamed; Monfrini, Emmanuel; Pieczynski, Wojciech; Aïssani, Amar

2014-11-01

Hidden Markov chains have been shown to be inadequate for data modeling under some complex conditions. In this work, we address the problem of statistical modeling of phenomena involving two heterogeneous system states. Such phenomena may arise in biology or communications, among other fields. Namely, we consider that a sequence of meaningful words is to be searched within a whole observation that also contains arbitrary one-by-one symbols. Moreover, a word may be interrupted at some site to be carried on later. Applying plain hidden Markov chains to such data, while ignoring their specificity, yields unsatisfactory results. The Phasic triplet Markov chain, proposed in this paper, overcomes this difficulty by means of an auxiliary underlying process in accordance with the triplet Markov chains theory. Related Bayesian restoration techniques and parameters estimation procedures according to the new model are then described. Finally, to assess the performance of the proposed model against the conventional hidden Markov chain model, experiments are conducted on synthetic and real data.

Quench protection of the LHC inner triplet quadrupoles built at Fermilab

CERN Document Server

Bauer, P; Chiesa, L; Di Marco, J; Fehér, S; Lamm, M J; McInturff, A D; Nobrega, A; Orris, D; Tartaglia, M; Tompkins, J C; Zlobin, A V

2001-01-01

High gradient quadrupoles are being developed by the US-LHC Accelerator project for the LHC interaction region inner triplets. These 5.5 m long magnets have a single 70 mm aperture and operate in superfluid helium at a peak gradient of 215 T/m. Through the construction and test of eight 2 meter long model quadrupoles, strip heaters of various geometries and insulation thicknesses have proven to be effective in protecting the magnets from excessively high coil temperatures and coil voltages to ground. This paper reports on the results of the model program to optimize the heater performance within the context of the LHC inner triplet electrical power and quench detection scheme. (6 refs).

Can the ''doublet-triplet splitting'' problem be solved without doublet-triplet splitting?

International Nuclear Information System (INIS)

Dvali, G.R.

1992-03-01

We consider a new possible mechanism for the natural solution of the doublet-triplet splitting problem in SUSY GUTs. In contrast to the usually discussed scenarios, in our case the GUT symmetry breaking does not provide any splitting between the Higgs doublet and the triplet masses. The weak doublet and its colour triplet partner both remain light, but the triplet automatically occurs decoupled from the quark and lepton superfields and cannot induce proton decay. The advantage of the above scenarios is the absence at the GUT scale of the baryon number violating the tree level d = 5 and d = 6 operators via the colour-triple exchange. It is shown that in flipped SU(5) GUT they do not appear at any scale. In the SO(10) model, such operators can be induced after SUSY breaking but are strongly suppressed. (author). 22 refs, 2 figs

Retinopathy of Prematurity in Triplets

Directory of Open Access Journals (Sweden)

Mehmet Ali Şekeroğlu

2016-06-01

Full Text Available Objectives: To investigate the incidence, severity and risk factors of retinopathy of prematurity (ROP in triplets. Materials and Methods: The medical records of consecutive premature triplets who had been screened for ROP in a single maternity hospital were analyzed and presence and severity of ROP; birth weight, gender, gestational age of the infant; route of delivery and the mode of conception were recorded. Results: A total of 54 triplets (40 males, 14 females who were screened for ROP between March 2010 and February 2013 were recruited for the study. All triplets were delivered by Caesarean section and 36 (66.7% were born following an assisted conception. During follow-up, seven (13% of the infants developed ROP of any stage and two (3.7% required laser photocoagulation. The mean gestational age of triplets with ROP was 27.6±1.5 (27-31 weeks whereas it was 32.0±1.5 (30-34 weeks in those without ROP (p=0.002. The mean birth weights of triplets with and without ROP were 1290.0±295.2 (970-1600 g and 1667.5±222.2 (1130-1960 g, respectively (p<0.001. The presence of ROP was not associated with gender (p=0.358 or mode of conception (p=0.674. Conclusion: ROP in triplets seems to be mainly related to low gestational age and low birth weight. Further prospective randomized studies are necessary to demonstrate risk factors of ROP in triplets and to determine if and how gemelarity plays a role in the development of ROP.

Para-quinodimethane-bridged perylene dimers and pericondensed quaterrylenes: The effect of the fusion mode on the ground states and physical properties

KAUST Repository

Das, Soumyajit

2014-07-23

Polycyclic hydrocarbon compounds with a singlet biradical ground state show unique physical properties and promising material applications; therefore, it is important to understand the fundamental structure/biradical character/physical properties relationships. In this study, para-quinodimethane (p-QDM)-bridged quinoidal perylene dimers 4 and 5 with different fusion modes and their corresponding aromatic counterparts, the pericondensed quaterrylenes 6 and 7, were synthesized. Their ground-state electronic structures and physical properties were studied by using various experiments assisted with DFT calculations. The proaromatic p-QDM-bridged perylene monoimide dimer 4 has a singlet biradical ground state with a small singlet/triplet energy gap (-2.97 kcalmol-1), whereas the antiaromatic s-indacene-bridged N-annulated perylene dimer 5 exists as a closed-shell quinoid with an obvious intramolecular charge-transfer character. Both of these dimers showed shorter singlet excited-state lifetimes, larger two-photon-absorption cross sections, and smaller energy gaps than the corresponding aromatic quaterrylene derivatives 6 and 7, respectively. Our studies revealed how the fusion mode and aromaticity affect the ground state and, consequently, the photophysical properties and electronic properties of a series of extended polycyclic hydrocarbon compounds. A matter of fusion mode! Fusion of a para-quinodimethane (p-QDM) subunit at the peri and β positions of perylene dimers leads to systems with different ground states, that is, open and closed shell (see picture). These systems showed large two-photon absorption cross sections and ultrafast excited-state dynamics relative to their corresponding pericondensed aromatic quaterrylene counterparts. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The Kinetics of Joined Action of Triplet-Triplet Annihilation and First-Order Decay of Molecules in T1 State in the Case of Nondominant First-Order Process: The Kinetic Model in the Case of Spatially Periodic Excitation

Directory of Open Access Journals (Sweden)

Paweł Borowicz

2013-01-01

Full Text Available In this paper the model developed for estimation of the diffusion coefficient of the molecules in the triplet state is presented. The model is based on the intuitive modification of the Smoluchowski equation for the time-dependent rate parameter. Since the sample is irradiated with the spatially periodic pattern nonexponential effects can be expected in the areas of the constructive interference of the exciting laser beams. This nonexponential effects introduce changes in the observed kinetics of the diffusion-controlled triplet-triplet annihilation. Due to irradiation with so-called long excitation pulse these non-exponential effects are very weak, so they can be described with introducing very simple correction to the kinetic model described in the first paper of this series. The values of diffusion coefficient of anthracene are used to calculate the annihilation radius from the data for spatially homogeneous excitation.

Birth weight in a large series of triplets

Directory of Open Access Journals (Sweden)

van Beijsterveldt Catharina EM

2011-04-01

Full Text Available Abstract Background Triplets are often born premature and with a low birth weight. Because the incidence of triplet births is rare, there are relatively few studies describing triplet birth weight characteristics. Earlier studies are often characterized by small sample sizes and lack information on important background variables such as zygosity. The objective of this study is to examine factors associated with birth weight in a large, population-based sample of triplets registered with the Netherlands Twin Register (NTR. Methods In a sample of 1230 triplets from 410 families, the effects of assisted reproductive techniques, zygosity, birth order, gestational age, sex, maternal smoking and alcohol consumption during pregnancy on birth weight were assessed. The resemblance among triplets for birth weight was estimated as a function of zygosity. Birth weight discordance within families was studied by the pair-wise difference between triplets, expressed as a percentage of the birth weight of the heaviest child. We compare data from triplets registered with the NTR with data from population records, which include live births, stillbirths and children that have deceased within days after birth. Results There was no effect of assisted reproductive techniques on triplet birth weight. At gestational age 24 to 40 weeks triplets gained on average 130 grams per week; boys weighed 110 grams more than girls and triplets of smoking mothers weighted 104 grams less than children of non-smoking mothers. Monozygotic triplets had lower birth weights than di- and trizygotic triplets and birth weight discordance was smaller in monozygotic triplets than in di- and trizygotic triplets. The correlation in birth weight among monozygotic and dizygotic triplets was 0.42 and 0.32, respectively. In nearly two-thirds of the families, the heaviest and the lightest triplet had a birth weight discordance over 15%. The NTR sample is representative for the Dutch triplet

Explicit role of dynamical and nondynamical electron correlation on singlet-triplet splitting in carbenes

International Nuclear Information System (INIS)

Seal, Prasenjit; Chakrabarti, Swapan

2007-01-01

Density functional theoretical studies have been performed on carbene systems to determine the singlet-triplet splitting and also to explore the role of electron correlation. Using an approximate method of separation of dynamical and nondynamical correlation, it is found that dynamical and nondynamical electron correlation stabilizes the singlet state relative to the triplet for halo carbenes in both BLYP and B3LYP methods. Calculations performed on higher homologues of methylene suggest that beyond CH(CH 3 ), both the electron correlations have leveling effect in stabilizing the singlet state relative to the triplet. It has also been observed while dynamical electron correlation fails to provide any substantial degree of stabilization to the singlet states of higher homologues of methylene in B3LYP method, an opposite trend is observed for nondynamical counterpart. Among the larger systems studied (9-triptycyl)(α-naphthyl)-carbene has the highest stability of the triplet state whereas bis-imidazol-2-ylidenes has the most stable singlet state. Interestingly, the values of the dynamical electron correlation for each state of each system studied are different for the two methods used. The reason behind this apparent discrepancy lies in the fact that the coefficients of the LYP part in B3LYP and BLYP functionals are different

Generation of fluorescence quenchers from the triplet states of chlorophylls in the major light-harvesting complex II from green plants

NARCIS (Netherlands)

Barzda, V.; Vengris, M.; Valkunas, L.; van Amerongen, H.; van Grondelle, R.

2000-01-01

Laser flash-induced changes of the fluorescence yield were studied in aggregates of light-harvesting complex II (LHCII) on a time scale ranging from microseconds to seconds. Carotenoid (Car) and chlorophyll (Chl) triplet states, decaying with lifetimes of several microseconds and hundreds of

Stability of singlet and triplet trions in carbon nanotubes

DEFF Research Database (Denmark)

Rønnow, Troels Frimodt; Pedersen, Thomas Garm; Cornean, Horia

2009-01-01

We investigate singlet and triplet trion states in semiconducting carbon nanotubes using a one-dimensional model. It is concluded that singlet trion states in bind up to 13.5% stronger than exciton states, and that they lower the optical transition energy with up to 50% of the tight binding band...

Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene

Energy Technology Data Exchange (ETDEWEB)

Hu, Hanshi; Bhaskaran-Nair, Kiran; Apra, Edoardo; Govind, Niranjan; Kowalski, Karol

2014-10-02

In this paper we discuss the application of novel parallel implementation of the coupled cluster (CC) and equation-of-motion coupled cluster methods (EOMCC) in calculations of excitation energies of triplet states in beta-carotene. Calculated excitation energies are compared with experimental data, where available. We also provide a detailed description of the new parallel algorithms for iterative CC and EOMCC models involving single and doubles excitations.

A fluorescence detected magnetic resonance investigation of the carotenoid triplet states associated with Photosystem II of isolated spinach thylakoid membranes

CERN Document Server

Santabarbara, S; Carbonera, D; Heathcote, P

2005-01-01

The carotenoid triplet populations associated with the fluorescence emission chlorophyll forms of Photosystem II have been investigated in isolated spinach thylakoid membranes by means of fluorescence detected magnetic resonance in zero field (FDMR). The spectra collected in the 680-690 nm emission range, have been fitted by a global analysis procedure. At least five different carotenoid triplet states coupled to the terminal emitting chlorophyll forms of PS II, peaking at 682 nm, 687 nm and 692 nm, have been characterised. The triplets associated with the outer antenna emission forms, at 682 nm, have zero field splitting parameters D = 0.0385 cm/sup -1/, E = 0.00367 cm/sup -1/; D = 0.0404 cm/sup -1/, E = 0.00379 cm/sup -1/ and D = 0.0386 cm/sup -1/, E = 0.00406 cm/sup -1/ which are very similar to those previously reported for the xanthophylls of the isolated LHC II complex. Therefore the FDMR spectra recorded in this work provide insights into the organisation of the LHC II complex in the unperturbed enviro...

Triphenylene columnar liquid crystals: spectroscopic study of triplets states and charge carriers

International Nuclear Information System (INIS)

Bondkowski, Jens

2000-01-01

This research thesis reports the study of three oxygenated derivatives of triphenylene (two monomers, a symmetric one and an asymmetric one, and a tetramer) by using different experimental techniques: absorption spectroscopy and fluorescence spectroscopy in stationary regime, and time-resolved fluorescence spectroscopy (also said single photon counting). Moreover, the author adapted an existing experiment of transient absorption spectroscopy time-resolved at the microsecond level to obtain spectra of thin layers under electric field. A cyclic voltammetry experiment and a spectro-electrochemistry experiment have also been performed. The report first presents the studied materials, the characterisation of singlet states, and the study of the effect molecular symmetry decreasing have on molecular transitions. Then, the author reports the study of cationic species of the triphenylene derivatives. The next chapters address the characterisation of derivative triplet states, and the study of energy transfer within the meso phase of one of these derivatives. The last chapters address charge carriers of columnar liquid crystals, and the molecular nature of these charge carriers

Improved film morphology reduces charge carrier recombination into the triplet excited state in a small bandgap polymer-fullerene photovoltaic cell

NARCIS (Netherlands)

Di Nuzzo, D.; Aguirre de Miguel, A.; Shahid, M.; Gevaerts, Veronique; Meskers, S.C.J.; Janssen, R.A.J.

2010-01-01

The use of diiodooctane as processing additive for construction of PCPDTBT:PCBM solar cells results in a profound change in photophysical behavior of this blend. In the improved morphology obtained with the additive, recombination of charge carriers to the lowest triplet excited state is suppressed.

Stability of singlet and triplet trions in carbon nanotubes

International Nuclear Information System (INIS)

Ronnow, Troels F.; Pedersen, Thomas G.; Cornean, Horia D.

2009-01-01

We investigate singlet and triplet trion states in semiconducting carbon nanotubes using a one-dimensional model. It is concluded that singlet trion states in bind up to 13.6% stronger than exciton states, and that they lower the optical transition energy with up to 50% of the tight binding band gap energy.

Graphene ground states

Science.gov (United States)

Friedrich, Manuel; Stefanelli, Ulisse

2018-06-01

Graphene is locally two-dimensional but not flat. Nanoscale ripples appear in suspended samples and rolling up often occurs when boundaries are not fixed. We address this variety of graphene geometries by classifying all ground-state deformations of the hexagonal lattice with respect to configurational energies including two- and three-body terms. As a consequence, we prove that all ground-state deformations are either periodic in one direction, as in the case of ripples, or rolled up, as in the case of nanotubes.

Light grand unified theory triplets and Yukawa splitting

International Nuclear Information System (INIS)

Rakshit, Subhendu; Shadmi, Yael; Raz, Guy; Roy, Sourov

2004-01-01

Triplet-mediated proton decay in grand unified theories (GUTs) is usually suppressed by arranging a large triplet mass. Here we explore instead a mechanism for suppressing the couplings of the triplets to the first and second generations compared to the Yukawa couplings, so that the triplets can be light. This mechanism is based on a 'triplet symmetry' in the context of product-group GUTs. We study two possibilities. The first possibility, which requires the top Yukawa coupling to arise from a nonrenormalizable operator at the GUT scale, is that all triplet couplings to matter are negligible, so that the triplets can be at the weak scale, giving new evidence for grand unification. The second possibility is that some triplet couplings, and in particular Ttb and Tt-barl-bar, are equal to the corresponding Yukawa couplings. This would give a distinct signature of grand unification if the triplets were sufficiently light. However, we derive a model-independent bound on the triplet mass in this case, which is at least 10 6 GeV. Finally, we construct an explicit viable GUT model based on Yukawa splitting, with the triplets at 10 14 GeV, as required for coupling unification to work. This model requires no additional thresholds below the GUT scale

Synthesis and Exciton Dynamics of Donor-Orthogonal Acceptor Conjugated Polymers: Reducing the Singlet–Triplet Energy Gap

KAUST Repository

Freeman, David M. E.; Musser, Andrew J.; Frost, Jarvist M.; Stern, Hannah L.; Forster, Alexander K.; Fallon, Kealan J.; Rapidis, Alexandros G.; Cacialli, Franco; McCulloch, Iain; Clarke, Tracey M.; Friend, Richard H.; Bronstein, Hugo

2017-01-01

The presence of energetically low-lying triplet states is a hallmark of organic semiconductors. Even though they present a wealth of interesting photophysical properties, these optically dark states significantly limit optoelectronic device performance. Recent advances in emissive charge-transfer molecules have pioneered routes to reduce the energy gap between triplets and

Synthesis and Exciton Dynamics of Donor-Orthogonal Acceptor Conjugated Polymers: Reducing the Singlet–Triplet Energy Gap

KAUST Repository

Freeman, David M. E.

2017-06-09

The presence of energetically low-lying triplet states is a hallmark of organic semiconductors. Even though they present a wealth of interesting photophysical properties, these optically dark states significantly limit optoelectronic device performance. Recent advances in emissive charge-transfer molecules have pioneered routes to reduce the energy gap between triplets and

cyclo-addition reaction of triplet carbonyl compounds to substituted ...

Indian Academy of Sciences (India)

Unknown

cited state energy of the olefin must be higher than that of the ketone so that ... the first singlet and triplet1,3 (n, π*) excited state of the carbonyl compounds.3,4 ... of the oxetane via carbon–carbon and carbon–oxygen attacks. They found the ...

Entanglement and Metrology with Singlet-Triplet Qubits

Science.gov (United States)

Shulman, Michael Dean

Electron spins confined in semiconductor quantum dots are emerging as a promising system to study quantum information science and to perform sensitive metrology. Their weak interaction with the environment leads to long coherence times and robust storage for quantum information, and the intrinsic tunability of semiconductors allows for controllable operations, initialization, and readout of their quantum state. These spin qubits are also promising candidates for the building block for a scalable quantum information processor due to their prospects for scalability and miniaturization. However, several obstacles limit the performance of quantum information experiments in these systems. For example, the weak coupling to the environment makes inter-qubit operations challenging, and a fluctuating nuclear magnetic field limits the performance of single-qubit operations. The focus of this thesis will be several experiments which address some of the outstanding problems in semiconductor spin qubits, in particular, singlet-triplet (S-T0) qubits. We use these qubits to probe both the electric field and magnetic field noise that limit the performance of these qubits. The magnetic noise bath is probed with high bandwidth and precision using novel techniques borrowed from the field of Hamiltonian learning, which are effective due to the rapid control and readout available in S-T 0 qubits. These findings allow us to effectively undo the undesired effects of the fluctuating nuclear magnetic field by tracking them in real-time, and we demonstrate a 30-fold improvement in the coherence time T2*. We probe the voltage noise environment of the qubit using coherent qubit oscillations, which is partially enabled by control of the nuclear magnetic field. We find that the voltage noise bath is frequency-dependent, even at frequencies as high as 1MHz, and it shows surprising and, as of yet, unexplained temperature dependence. We leverage this knowledge of the voltage noise environment, the

Quasiclassical treatment and odd-parity/triplet correspondence in topological superconductors

International Nuclear Information System (INIS)

Nagai, Yuki; Nakamura, Hiroki; Machida, Masahiko

2014-01-01

We construct a quasiclassical framework for topological superconductors with a strong spin–orbit coupling such as Cu x Bi 2 Se 3 . In a manner of the quasiclassical treatment, by decomposing the slowly varying component from a total quasiparticle wave function, the original massive Dirac Bogoliubov–de Gennes (BdG) Hamiltonian derived from a tight-binding model represented by an 8 × 8 matrix is reduced to a 4 × 4 matrix. The resultant equations are equivalent to Andreev-type equations of singlet or triplet superconductors, in which the apparent spin–orbit coupling vanishes. Using this formalism, we find that the odd-parity superconductivity in topological superconductors turns to the spin-triplet one. Moreover, in terms of quasiclassical treatment, we show that the topologically-protected zero-energy states in topological superconductors have correspond to the Andreev bound states established in a long history of studies of unconventional superconductors. This clearly indicates that low-energy nontrivial superconducting properties in the topological superconductors can be analyzed using established theoretical descriptions of the spin-triplet superconductors. (author)

Theoretical rationalization of the singlet-triplet gap in OLEDs materials: impact of charge-transfer character.

Science.gov (United States)

Moral, M; Muccioli, L; Son, W-J; Olivier, Y; Sancho-García, J C

2015-01-13

New materials for OLED applications with low singlet-triplet energy splitting have been recently synthesized in order to allow for the conversion of triplet into singlet excitons (emitting light) via a Thermally Activated Delayed Fluorescence (TADF) process, which involves excited-states with a non-negligible amount of Charge-Transfer (CT). The accurate modeling of these states with Time-Dependent Density Functional Theory (TD-DFT), the most used method so far because of the favorable trade-off between accuracy and computational cost, is however particularly challenging. We carefully address this issue here by considering materials with small (high) singlet-triplet gap acting as emitter (host) in OLEDs and by comparing the accuracy of TD-DFT and the corresponding Tamm-Dancoff Approximation (TDA), which is found to greatly reduce error bars with respect to experiments thanks to better estimates for the lowest singlet-triplet transition. Finally, we quantitatively correlate the singlet-triplet splitting values with the extent of CT, using for it a simple metric extracted from calculations with double-hybrid functionals, that might be applied in further molecular engineering studies.

Ground states of a spin-boson model

International Nuclear Information System (INIS)

Amann, A.

1991-01-01

Phase transition with respect to ground states of a spin-boson Hamiltonian are investigated. The spin-boson model under discussion consists of one spin and infinitely many bosons with a dipole-type coupling. It is shown that the order parameter of the model vanishes with respect to arbitrary ground states if it vanishes with respect to ground states obtained as (biased) temperature to zero limits of thermic equilibrium states. The ground states of the latter special type have been investigated by H. Spohn. Spohn's respective phase diagrams are therefore valid for arbitrary ground states. Furthermore, disjointness of ground states in the broken symmetry regime is examined

Triplet ultrasound growth parameters.

Science.gov (United States)

Vora, Neeta L; Ruthazer, Robin; House, Michael; Chelmow, David

2006-03-01

To create ultrasound growth curves for normal growth of fetal triplets using statistical methodology that properly accounts for similarities of growth of fetuses within a mother as well as repeated measurements over time for each fetus. In this longitudinal study, all triplet pregnancies managed at a single tertiary center from 1992-2004 were reviewed. Fetuses with major anomalies, prior selective reduction, or fetal demise were excluded. Data from early and late gestation in which there were fewer than 30 fetal measurements available for analysis were excluded. We used multilevel models to account for variation in growth within a single fetus over time, variations in growth between multiple fetuses within a single mother, and variations in fetal growth between mothers. Medians (50th), 10th, and 90th percentiles were estimated by the creation of multiple quadratic growth models from bootstrap samples adapting a previously published method to compute prediction intervals. Estimated fetal weight was derived from Hadlock's formula. One hundred fifty triplet pregnancies were identified. Twenty-seven pregnancies were excluded for the following reasons: missing records (23), fetal demise (3), and fetal anomaly (1). The study group consisted of 123 pregnancies. The gestational age range was restricted to 14-34 weeks. Figures and tables were developed showing medians, 10th and 90th percentiles for estimated fetal weight, femur length, biparietal diameter, abdominal circumference, and head circumference. Growth curves for triplet pregnancies were derived. These may be useful for identification of abnormal growth in triplet fetuses. III.

Theoretical descriptions of novel triplet germylenes M1-Ge-M2-M3 (M1 = H, Li, Na, K; M2 = Be, Mg, Ca; M3 = H, F, Cl, Br).

Science.gov (United States)

Kassaee, Mohamad Zaman; Ashenagar, Samaneh

2018-02-06

In a quest to identify new ground-state triplet germylenes, the stabilities (singlet-triplet energy differences, ΔE S-T ) of 96 singlet (s) and triplet (t) M 1 -Ge-M 2 -M 3 species were compared and contrasted at the B3LYP/6-311++G**, QCISD(T)/6-311++G**, and CCSD(T)/6-311++G** levels of theory (M 1  = H, Li, Na, K; M 2  = Be, Mg, Ca; M 3  = H, F, Cl, Br). Interestingly, F-substituent triplet germylenes (M 3  = F) appear to be more stable and linear than the corresponding Cl- or Br-substituent triplet germylenes (M 3  = Cl or Br). Triplets with M 1  = K (i.e., the K-Ge-M 2 -M 3 series) seem to be more stable than the corresponding triplets with M 1  = H, Li, or Na. This can be attributed to the higher electropositivity of potassium. Triplet species with M 3  = Cl behave similarly to those with M 3  = Br. Conversely, triplets with M 3  = H show similar stabilities and linearities to those with M 3  = F. Singlet species of formulae K-Ge-Ca-Cl and K-Ge-Ca-Br form unexpected cyclic structures. Finally, the triplet germylenes M 1 -Ge-M 2 -M 3 become more stable as the electropositivities of the α-substituents (M 1 and M 2 ) and the electronegativity of the β-substituent (M 3 ) increase.

Long-Lived Correlated Triplet Pairs in a π-Stacked Crystalline Pentacene Derivative.

Science.gov (United States)

Folie, Brendan D; Haber, Jonah B; Refaely-Abramson, Sivan; Neaton, Jeffrey B; Ginsberg, Naomi S

2018-02-14

Singlet fission is the spin-conserving process by which a singlet exciton splits into two triplet excitons. Singlet fission occurs via a correlated triplet pair intermediate, but direct evidence of this state has been scant, and in films of TIPS-pentacene, a small molecule organic semiconductor, even the rate of fission has been unclear. We use polarization-resolved transient absorption microscopy on individual crystalline domains of TIPS-pentacene to establish the fission rate and demonstrate that the initially created triplets remain bound for a surprisingly long time, hundreds of picoseconds, before separating. Furthermore, using a broadband probe, we show that it is possible to determine absorbance spectra of individual excited species in a crystalline solid. We find that triplet interactions perturb the absorbance, and provide evidence that triplet interaction and binding could be caused by the π-stacked geometry. Elucidating the relationship between the lattice structure and the electronic structure and dynamics has important implications for the creation of photovoltaic devices that aim to boost efficiency via singlet fission.

Triplet exciton diffusion in organic semiconductors

Energy Technology Data Exchange (ETDEWEB)

Koehler, Anna [Department of Physics, University of Bayreuth (Germany)

2010-07-01

Efficient triplet exciton emission has allowed improved operation of organic light-emitting diodes (LEDs). To enhance the device performance, it is necessary to understand what governs the motion of triplet excitons through the organic semiconductor. We use a series of poly(p-phenylene)-type conjugated polymers and oligomers of variable degree of molecular distortion (i.e. polaron formation) and energetic disorder as model systems to study the Dexter-type triplet exciton diffusion in thin films. We show that triplet diffusion can be quantitatively described in the framework of a Holstein small polaron model (Marcus theory) that is extended to include contributions from energetic disorder. The model predicts a tunnelling process at low temperatures followed by a thermally activated hopping process above a transition temperature. In contrast to charge transfer, the activation energy required for triplet exciton transfer can be deduced from the optical spectra. We discuss the implications for device architecture.

Adaptive port-starboard beamforming of triplet arrays

NARCIS (Netherlands)

Beerens, S.P.; Been, R.; Groen, J.; Noutary, E.; Doisy, Y.

2000-01-01

Triplet arrays are single line arrays with three hydrophones on a circular section of the array. The triplet structure provides immediate port-starboard (PS) discrimination. This paper discusses the theoretical and experimental performance of triplet arrays. Results are obtained on detection gain

Impurity quadrupole Kondo ground state in a dilute Pr system Y1-xPrxIr2Zn20

Science.gov (United States)

Yamane, Yu; Onimaru, Takahiro; Uenishi, Kazuto; Wakiya, Kazuhei; Matsumoto, Keisuke T.; Umeo, Kazunori; Takabatake, Toshiro

2018-05-01

The electrical resistivity ρ and specific heat C of a dilute Pr system Y1-xPrxIr2Zn20 for 0 ≤ x ≤ 0.44 were measured to study the phenomena arising from active quadrupoles of the Pr3+ ion with 4f2 configuration. On cooling, ρ's of all samples monotonically decrease, while the residual resistivity ratio ρ(300 K)/ρ(3 K) drastically decreases with x. In the whole range x ≤ 0.44, the magnetic contribution to the specific heat divided by temperature Cm/T shows a broad maximum at around 10 K, which can be reproduced by a two-level model with a first-excited triplet separated by 30 K from a ground state doublet. This indicates that the crystalline electric field ground state of the Pr ions remains in the Γ3 doublet for the cubic Td point group. On cooling, the Cm/T data for x = 0.085 and 0.44 approach constant values at Texpected from the random two-level model. By contrast, Cm/T for x = 0.044 increases continuously down to 0.08 K, suggesting a non-Fermi liquid state due to the impurity quadrupole Kondo effect.

Triplet Focusing for Recirculating Linear Muon Accelerators

CERN Document Server

Keil, Eberhard

2001-01-01

Focusing by symmetrical triplets is studied for the linear accelerator lattices in recirculating muon accelerators with several passes where the ratio of final to initial muon energy is about four. Triplet and FODO lattices are compared. At similar acceptance, triplet lattices have straight sections for the RF cavities that are about twice as long as in FODO lat-tices. For the same energy gain, the total lengths of the linear accelerators with triplet lattices are about the same as of those with FODO lattices.

Fetomaternal outcome in triplet pregnancy

International Nuclear Information System (INIS)

Mazhar, S.B.; Furukh, T; Rahim, F.

2008-01-01

To determine maternal outcome as antenatal and postnatal complications and neonatal outcome as birth weight, morbidity and mortality in triplet gestation. All the patients with triplet pregnancy beyond 28 weeks gestation, who delivered at the study place during above period were included in the study. The primary outcome measures were frequency of maternal complications and neonatal birth, weight and morbidity. Secondary outcome measures included the frequency of assisted conception in the studied cohart. Eighteen women had triplet pregnancy beyond 28 weeks. Nine were booked, 6 non-booked and 3 of them were referred. Mean duration of gestation was 237.8 days (33.8 weeks). The antenatal complications were preterm delivery in 50%, hypertension in 50%, anemia in 44.4% and obstetric cholestasis in 5.6%. Eight patients (44.4%) suffered postpartum hemorrhage. One patient had peripartum hysterectomy and later expired in intensive care unit after three weeks. Maternal mortality ratio was 5.6%. Fifty five percent women had induction of ovulation with Clomiphene, while none had In Vitro Fertilization (IVF) or Intracytoplasmic Insemination (ICSI) or received gonadotrophins. Fifteen sets of triplets were delivered abdominally. Mean birth weights of 1st, 2nd and 3rd triplet were 1651, 1640 and 1443 grams respectively. Five sets of triplets (27.8%) had more than 25% discordance for birth weight. The mean Apgar scores of the babies at 1 and 10 minutes after birth were 6.0 and 8.0, 5.6 and 7.5; and 5.2 and 7.0 respectively. Of the 54 infants, 18 required Neonatal Intensive Care Unit (NICU) admission and 14 were admitted in nursery. Two died shortly after birth. Total perinatal mortalities were 13 including 4 cases of intra-uterine demise. Three babies suffered from jaundice, 7 had sepsis and 8 had respiratory distress syndrome. Triplet gestation had a high rate of fetomaternal complications. Majority had history of assisted conception. (author)

Thickness dependence of the triplet spin-valve effect in superconductor-ferromagnet heterostructures

Energy Technology Data Exchange (ETDEWEB)

Lenk, Daniel; Zdravkov, Vladimir I.; Kehrle, Jan; Obermeier, Guenther; Krug von Nidda, Hans-Albrecht; Mueller, Claus; Horn, Siegfried; Tidecks, Reinhard [Institut fuer Physik, Universitaet Augsburg (Germany); Morari, Roman [Institut fuer Physik, Universitaet Augsburg (Germany); D. Ghitsu Institute of Electronic Engineering and Nanotechnologies ASM, Kishinev (Moldova, Republic of); Sidorenko, Anatolie S. [D. Ghitsu Institute of Electronic Engineering and Nanotechnologies ASM, Kishinev (Moldova, Republic of); Tagirov, Lenar [Solid State Physics Department, Kazan Federal University (Russian Federation)

2015-07-01

We investigated the triplet spin-valve effect in nanoscale layered S/F{sub 1}/N/F{sub 2}/AF heterostructures with varying F{sub 1}-layer thickness (where S=Nb is a singlet superconducting, F{sub 1}=Cu{sub 41}Ni{sub 59} and F{sub 2}=Co a ferromagnetic, and N a normal-conducting, non-magnetic layer). The theory predicts a long-range, odd-in-frequency triplet component of superconductivity at non-collinear alignment of the magnetizations of F{sub 1} and F{sub 2}. This triplet component exhausts the singlet state and, thus, lowers the superconducting transition temperature, T{sub c}, yielding a global minimum of T{sub c} close to the perpendicular mutual orientations of the magnetizations. We found an oscillating decay of T{sub c} suppression, due to the generation of the triplet component, with increasing F{sub 1} layer thickness, which we discuss in the framework of recent theories.

Phage inactivation by triplet acetone

International Nuclear Information System (INIS)

Gomes, R.A.

1985-01-01

The exposure of lambda phage to triplet acetone is studied. The triplet acetone is obtained from aerobic oxidation of isobutanal catalysed by peroxidase. A decrease of lambda phage ability to infect Escherichia coli is reported, perhaps, partially due to the possible production of lesions in the phage genome. (M.A.C.) [pt

Electronically excited states of chloroethylenes: Experiment and DFT calculations in comparison

International Nuclear Information System (INIS)

Khvostenko, O.G.

2014-01-01

Highlights: • B3LYP/6-311 + G(d,p) calculations of chloroethylenes molecules were performed. • Calculations were correlated with experiment on the molecules ground and excited states. • The general pattern of electron structure of chloroethylenes was obtained. • Necessity of this data for chloroethylenes negative ions study was noted. - Abstract: B3LYP/6-311 + G(d,p) calculations of ground and electronically excited states of ethylene, chloroethylene, 1,1-dichloroethylene, 1,2-dichloroethylene-cis, 1,2-dichloroethylene-trans trichloroethylene and tetrachloroethylene molecules have been performed. Molecular orbitals images and orbital correlation diagram are given. The calculation results for chloroethylenes electronically excited states were compared with experimental data from the energy-loss spectra obtained and generally considered previously by C.F. Koerting, K.N. Walzl and A. Kupperman. Several new additional triplet and singlet transitions were pointed out in these spectra considering the calculation results. The finding of the additional transitions was supported by the UV absorption spectrum of trichloroethylene recorded in big cuvette (10 cm), where the first three triplet and two low-intensive forbidden singlet transitions were registered. The first triplet of this compound was recorded to be at the same energy as was found with the energy-loss spectroscopy

Electronically excited states of chloroethylenes: Experiment and DFT calculations in comparison

Energy Technology Data Exchange (ETDEWEB)

Khvostenko, O.G., E-mail: khv@mail.ru

2014-08-15

Highlights: • B3LYP/6-311 + G(d,p) calculations of chloroethylenes molecules were performed. • Calculations were correlated with experiment on the molecules ground and excited states. • The general pattern of electron structure of chloroethylenes was obtained. • Necessity of this data for chloroethylenes negative ions study was noted. - Abstract: B3LYP/6-311 + G(d,p) calculations of ground and electronically excited states of ethylene, chloroethylene, 1,1-dichloroethylene, 1,2-dichloroethylene-cis, 1,2-dichloroethylene-trans trichloroethylene and tetrachloroethylene molecules have been performed. Molecular orbitals images and orbital correlation diagram are given. The calculation results for chloroethylenes electronically excited states were compared with experimental data from the energy-loss spectra obtained and generally considered previously by C.F. Koerting, K.N. Walzl and A. Kupperman. Several new additional triplet and singlet transitions were pointed out in these spectra considering the calculation results. The finding of the additional transitions was supported by the UV absorption spectrum of trichloroethylene recorded in big cuvette (10 cm), where the first three triplet and two low-intensive forbidden singlet transitions were registered. The first triplet of this compound was recorded to be at the same energy as was found with the energy-loss spectroscopy.

Probabilistic Controlled Teleportation of a Triplet W State with Combined Channel of Non-Maximally Entangled Einstein–Podolsky–Rosen and Greenberger–Horne–Zeilinger States

International Nuclear Information System (INIS)

Jian, Dong; Jian-Fu, Teng

2009-01-01

A scheme for probabilistic controlled teleportation of a triplet W state using combined non-maximally entangled channel of two Einstein–Podolsky–Rosen (EPR) states and one Greenberger–Horne–Zeilinger (GHZ) state is proposed. In this scheme, an (m + 2)-qubit GHZ state serves not only as the control parameter but also as the quantum channel. The m control qubits are shared by m supervisors. With the aid of local operations and individual measurements, including Bell-state measurement, Von Neumann measurement, and mutual classical communication etc., Bob can faithfully reconstruct the original state by performing relevant unitary transformations. The total probability of successful teleportation is only dependent on channel coefficients of EPR states and GHZ, independent of the number of supervisor m. This protocol can also be extended to probabilistic controlled teleportation of an arbitrary N-qubit state using combined non-maximally entangled channel of N – 1 EPR states and one (m + 2)-qubit GHZ. (general)

Birth weight in a large series of triplets

NARCIS (Netherlands)

Ponsen-Lamb, D.J.; Middeldorp, C.M.; van Beijsterveldt, C.E.M.; Vink, J.M.; Haak, M.C.; Boomsma, D.I.

2011-01-01

Background: Triplets are often born premature and with a low birth weight. Because the incidence of triplet births is rare, there are relatively few studies describing triplet birth weight characteristics. Earlier studies are often characterized by small sample sizes and lack information on

The effect of gold nanoparticles on exchange processes in collision complexes of triplet and singlet oxygen molecules with excited eosin molecules

Science.gov (United States)

Bryukhanov, V. V.; Minaev, B. M.; Tsibul'nikova, A. V.; Slezhkin, V. A.

2015-07-01

We have studied exchange processes in contact complexes of triplet eosin molecules with oxygen molecules in the triplet (3Σ{/g -}) and singlet (1Δ g ) states in thin polyvinylbutyral films in the presence of gold nanoparticles. Upon resonant excitation of surface plasmons in gold nanoparticles into the absorption band of eosin molecules-singlet oxygen sensitizers-we have obtained an increase in the intensity of the delayed fluorescence and an increase in the lifetime of the dye with simultaneous quenching of the luminescence of singlet oxygen. The kinetics of the delayed fluorescence of the dye as a result of singlet-triplet annihilation of triplet eosin molecules with singlet oxygen molecules has been investigated. To compare theoretical and experimental data, we have numerically simulated energy transfer processes. Rate constants of energy transfer and of singlet-triplet annihilation, as well as quenching constants of triplet states of the dye by molecular oxygen, have been calculated. Luminescence quantum yield 1Δ g of polyvinylbutyral has been estimated. We have analyzed quantum-chemically electronic mechanisms of singlet-triplet annihilation of oxygen and eosin.

Triplet leptogenesis in left–right symmetric seesaw models

International Nuclear Information System (INIS)

Hällgren, Tomas; Konstandin, Thomas; Ohlsson, Tommy

2008-01-01

We discuss scalar triplet leptogenesis in a specific left–right symmetric seesaw model. We show that the Majorana phases that are present in the model can be effectively used to saturate the existing upper limit on the CP-asymmetry of the triplets. We solve the relevant Boltzmann equations and analyze the viability of triplet leptogenesis. It is known for this kind of scenario that the efficiency of leptogenesis is maximal if there exists a hierarchy between the branching ratios of the triplet decays into leptons and Higgs particles. We show that triplet leptogenesis typically favors branching ratios with not too strong hierarchies, since maximal efficiency can only be obtained at the expense of suppressed CP-asymmetries

EPR evidence for thermally excited triplet states in exinite, vitrinite and inertinite separated from bituminous coal

Energy Technology Data Exchange (ETDEWEB)

Slowik, G.P.; Wojtowicz, W.; Wieckowski, A.B. [University of Zielona Gora, Zielona Gora (Poland). Inst. of Physics

2005-07-01

In this work we have made an electron spin resonance (EPR) study of macerals obtained from the lithotype clarain separated from Polish medium-rank coal (85.6 wt.% C). For three macerals (exinite, vitrinite, and inertinite), the temperature dependence of intensity of EPR spectra in the temperature range of 100-373 K was investigated. The experimentally obtained EPR spectra of macerals were fitted by curves of the derivatives of the Gaussian and Lorentzian functions. The best fitting was obtained, when the experimental EPR spectra were assumed to be a superposition of three lines, for exinite and vitrinite - a broad Gaussian (G), a broad Lorentzian (L1) and a narrow Lorentzian (L3) line, but for inertinite of two lines - a narrow Lorentzian (L2) and a narrow Lorentzian (L3) line. The computer-assisted fitting has shown that each individual component line has similar values of resonance field, but different linewidths and amplitudes. The temperature dependence of line intensity I of the broad Gaussian (G) and narrow Lorentzian (L2 and L3) lines fulfils the Curie law in the form I = C/T or IT = C, whereas the broad Lorentzian (L1) line does not fulfil the Curie law. In the last case the temperature dependence of the Lorentzian (L1) component was fitted by the relation I = C/T + B/(T(3 + exp(J/kT))) or IT C + B/(3 + exp(J/kT))), valid for thermally excited triplet states (S = 1). For exinite and vitrinite the curves presenting the temperature dependence of the product IT versus temperature T were resolved into two curves, one for paramagnetic centres in the doublet state (S = ), and the other for paramagnetic centres in the thermally excited triplet state (S = 1).

Birth weight in a large series of triplets

NARCIS (Netherlands)

Lamb, Diane J.; Middeldorp, Christel M.; van Beijsterveldt, Catharina E. M.; Vink, Jacqueline M.; Haak, Monique C.; Boomsma, Dorret I.

2011-01-01

Triplets are often born premature and with a low birth weight. Because the incidence of triplet births is rare, there are relatively few studies describing triplet birth weight characteristics. Earlier studies are often characterized by small sample sizes and lack information on important background

A Theoretical Study of the Photodissociation Mechanism of Cyanoacetylene in Its Lowest Singlet and Triplet Excited States

Science.gov (United States)

Luo, Cheng; Du, Wei-Na; Duan, Xue-Mei; Li, Ze-Sheng

2008-11-01

Cyanoacetylene (H5-C4 ≡ C3-C2 ≡ N1) is a minor constituent of the atmosphere of Titan, and its photochemistry plays an important role in the formation of the haze surrounding the satellite. In this paper, the complete active space self-consistent field (CASSCF) and multiconfigurational second-order perturbation (CASPT2) approaches are employed to investigate the photochemical processes for cyanoacetylene in its first singlet and triplet excited states with the cc-pVTZ basis set. Fissions of the C4-H5 and C2-C3 bonds in S1 yield H(2S) + CCCN(A2Π) and HCC(A2Π) + CN(X2Σ+), respectively. In T1, the corresponding dissociation products are H(2S) + CCCN(X2Σ+) and HCC(X2Σ) + CN(X2Σ+). At the CASPT2(14,13)//CASSCF(14,13) + ZPE level, the barriers for the adiabatic dissociation of the C4-H5 and C2-C3 bonds are 6.11 and 6.94 eV in S1 and 5.71 and 6.39 eV in T1, respectively, taking the energy of S0 minimum as reference. Based on the calculated potential energy surfaces, the existence of a metastable excited molecule is anticipated upon 260-230 nm photoexcitation, which provides a probable approach for cyanoacetylene to polymerize. The internal conversion (IC) process through vibronic interaction followed by C4-H5 fission in the ground state is found to account for the observed diffuse character in the UV absorption spectrum below 240 nm.

Singlet and Triplet Excitation Management in a Bichromophoric Near-Infrared-Phosphorescent BODIPY-Benzoporphyrin Platinum Complex

KAUST Repository

Whited, Matthew T.

2011-01-12

Multichromophoric arrays provide one strategy for assembling molecules with intense absorptions across the visible spectrum but are generally focused on systems that efficiently produce and manipulate singlet excitations and therefore are burdened by the restrictions of (a) unidirectional energy transfer and (b) limited tunability of the lowest molecular excited state. In contrast, we present here a multichromophoric array based on four boron dipyrrins (BODIPY) bound to a platinum benzoporphyrin scaffold that exhibits intense panchromatic absorption and efficiently generates triplets. The spectral complementarity of the BODIPY and porphryin units allows the direct observation of fast bidirectional singlet and triplet energy transfer processes (k ST(1BDP→1Por) = 7.8×1011 s-1, kTT(3Por→3BDP) = 1.0×1010 s-1, kTT(3BDP→ 3Por) = 1.6×1010 s-1), leading to a long-lived equilibrated [3BDP][Por]=[BDP][3Por] state. This equilibrated state contains approximately isoenergetic porphyrin and BODIPY triplets and exhibits efficient near-infrared phosphorescence (λem = 772 nm, φ = 0.26). Taken together, these studies show that appropriately designed triplet-utilizing arrays may overcome fundamental limitations typically associated with core-shell chromophores by tunable redistribution of energy from the core back onto the antennae. © 2010 American Chemical Society.

Ground states of quantum spin systems

International Nuclear Information System (INIS)

Bratteli, Ola; Kishimoto, Akitaka; Robinson, D.W.

1978-07-01

The authors prove that ground states of quantum spin systems are characterized by a principle of minimum local energy and that translationally invariant ground states are characterized by the principle of minimum energy per unit volume

Triplets of galaxies: Their dynamics, evolution, and the origin of chaos in them

Science.gov (United States)

Chernin, Arthur D.; Ivanov, Alexei V.

1990-01-01

Recently Karachentsev's group at The Smithsonian Astrophysical Observatory (SAO) (6-meter Telescope Observatory) published a list of 84 triple systems of galaxies with their distances, radial (line of sight) velocities, and angular sizes (Karachentseva et al., 1988). This gives a new ground for studies of the dark matter problem which fills the gap between the large cosmic scales (White, 1987; Dekel and Rees, 1987, and Einasto et al., 1977) and the scale of individual galaxies (Erickson et al., 1987). The data on the typical velocity dispersions and linear dimension of the triplets indicate that they contain considerable amounts of dark matter (see also earlier work of Karachentseva et al., 1979). Numerical simulations show that the statistical characteristics of the Karachentsev triplets can be imitated by model ensembles of triple systems with dark matter masses M sub d = (1-3 x 10(exp 12) M sub O, which is almost ten times greater than the typical mass of stellar galaxies estimated by the standard mass-to-luminosity ration (Kiseleva and Chernin, 1988). Here, the authors report that important information can be drawn from the data on the visible configurations of these systems. The statistics of configurations provide an independent evidence for dark matter in the triplets; moreover, it enables one to argue that dark matter seems to be distributed over the whole volume of the typical triplet forming its common corona rather than concentrated within individual coronae (or haloes) of the member galaxies.

Accurate simulation of geometry, singlet-singlet and triplet-singlet excitation of cyclometalated iridium(III) complex.

Science.gov (United States)

Wang, Jian; Bai, Fu-Quan; Xia, Bao-Hui; Zhang, Hong-Xing; Cui, Tian

2014-03-01

In the current contribution, we present a critical study of the theoretical protocol used for the determination of the electronic spectra properties of luminescent cyclometalated iridium(III) complex, [Ir(III)(ppy)₂H₂dcbpy]⁺ (where, ppy = 2-phenylpyridine, H₂dcbpy = 2,2'-bipyridine-4,4'-dicarboxylic acid), considered as a representative example of the various problems related to the prediction of electronic spectra of transition metal complex. The choice of the exchange-correlation functional is crucial for the validity of the conclusions that would be drawn from the numerical results. The influence of the exchange-correlation on geometry parameter and absorption/emission band, the role of solvent effects on time-dependent density function theory (TD-DFT) calculations, as well as the importance of the chosen proper procedure to optimize triplet excited geometry, have been thus examined in detail. From the obtained results, some general conclusions and guidelines are presented: i) PBE0 functional is the most accurate in prediction of ground state geometry; ii) the well-established B3LYP, B3P86, PBE0, and X3LYP have similar accuracy in calculation of absorption spectrum; and iii) the hybrid approach TD-DFT//CIS gives out excellent agreement in the evaluation of triplet excitation energy.

Photochemical transformation of benzotriazole, relevant to sunlit surface waters: Assessing the possible role of triplet-sensitised processes

International Nuclear Information System (INIS)

Bianco, Angelica; Fabbri, Debora; Minella, Marco; Brigante, Marcello; Mailhot, Gilles; Maurino, Valter; Minero, Claudio; Vione, Davide

2016-01-01

The corrosion inhibitor 1H-benzotriazole (pK a = 8.4) can exist in two different forms in natural waters, and photochemical transformation is a potentially significant attenuation pathway for both of them. Depending on conditions, the modelled half-life times range from some days/weeks to several months. In sunlit water bodies, the acidic (neutral) form would undergo direct photolysis (accounting for up to 7% of total phototransformation) and, most notably, reaction with the hydroxyl radicals ( · OH) and the triplet states of chromophoric dissolved organic matter ( 3 CDOM*). The basic (anionic) form would undergo significant transformation with · OH and 3 CDOM*. The · OH reactions would be more important at low dissolved organic carbon (DOC) and the 3 CDOM* processes at high DOC. In the presence of highly reactive triplet-state model compounds, the two benzotriazole forms react with similar rate constants. In this case, they would show comparable half-life times in surface-water environments. With less reactive triplet states, the rate constant of the anionic form can be a couple of orders of magnitude higher than that of the neutral one. Under these circumstances, the neutral form could be considerably more photostable than the anionic one at high DOC. Therefore, depending on 3 CDOM* reactivity, the solution pH may or may not play an important role in the photoattenuation kinetics of 1H-benzotriazole in sunlit natural waters, especially at high DOC. Both forms of benzotriazole yield hydroxyderivatives as their main transformation intermediates under all the relevant photochemical reaction pathways. These intermediates could be formed via · OH-induced hydroxylation, or upon electron abstraction followed by reaction with water. Differently from UVC irradiation data reported in previous studies, the concentration of aniline upon excitation of 1H-benzotriazole under environmentally significant UV wavelengths was always below the detection limit of the analytical

The neonatal outcome in twin versus triplet and quadruplet pregnancies

Directory of Open Access Journals (Sweden)

Fatemeh Nasseri

2009-02-01

Full Text Available

• BACKGROUND: To assess the risk of neonatal mortality and morbidity in twin, triplet and quadruplet pregnancies.
• METHODS: In a retrospective study, the neonatal outcome of all twin, triplet and quadruplet gestations delivered from October 2001 to September 2006 was reviewed. The neonatal outcome of triples and quadruplets was compared with a matched group of twins for gestational age.
• RESULTS: During a 5-year period, 511 sets of twin pregnancies, 42 sets of triplet and 5 sets of quadruplet pregnancies were studied. The mean of gestational age for twins, triplets and quadruplets were 33.92 ± 3.5 weeks, 30.92 ± 3.8 weeks and 31.60 ± 2.0 weeks, respectively, (P = 0.0001. Triplets and quadruplets weighed less than twins, (P = 0.0001. Neonatal mortality was 13.5% for twins, 26.8% for triplets and 30% for quadruplets. In vitro fertilization, use of ovulation induction agents, and cesarean delivery in the women with triplet and quadruplet were significantly higher than in those with twin pregnancies, (P = 0.0001. The mean age of mothers with triplets and quadruplets was significantly higher than with twins (P = 0.026. There was not a significant difference in respiratory and non-respiratory short outcomes between triplets, quadruplets and twins when matched for gestational age. Apgar score at 1 and 5 minutes was significantly lower in triplets and quadruplets than twins. There was no influence of birth order on neonatal mortality of triplet pregnancy. Neonatal mortality of triplet births was significantly decreased over the 5 years of the study period.
• CONCLUSIONS: Triplets and quadruplets have a similar neonatal outcome as twins when matched for gestational age. There is no influence of birth on the neonatal mortality of triplet pregnancy. It appears that outcome is mainly dependent on gestational age.
• KEYWORDS: Neonatal

• Low-energy effective theory, unitarity, and nondecoupling behavior in a model with heavy Higgs-triplet fields

  International Nuclear Information System (INIS)

  Chivukula, R. Sekhar; Christensen, Neil D.; Simmons, Elizabeth H.

  2008-01-01

  We discuss the properties of a model incorporating both a scalar electroweak Higgs doublet and an electroweak Higgs triplet. We construct the low-energy effective theory for the light Higgs doublet in the limit of small (but nonzero) deviations in the ρ parameter from one, a limit in which the triplet states become heavy. For Δρ>0, perturbative unitarity of WW scattering breaks down at a scale inversely proportional to the renormalized vacuum expectation value of the triplet field (or, equivalently, inversely proportional to the square root of Δρ). This result imposes an upper limit on the mass scale of the heavy triplet bosons in a perturbative theory; we show that this upper bound is consistent with dimensional analysis in the low-energy effective theory. Recent articles have shown that the triplet bosons do not decouple, in the sense that deviations in the ρ parameter from one do not necessarily vanish at one-loop in the limit of large triplet mass. We clarify that, despite the nondecoupling behavior of the Higgs triplet, this model does not violate the decoupling theorem since it incorporates a large dimensionful coupling. Nonetheless, we show that if the triplet-Higgs boson masses are of order the grand unified theory scale, perturbative consistency of the theory requires the (properly renormalized) Higgs-triplet vacuum expectation value to be so small as to be irrelevant for electroweak phenomenology

• A study of the low-lying singlet and triplet electronic states of chlorophyll A and B

  Directory of Open Access Journals (Sweden)

  Etinski Mihajlo

  2013-01-01

  Full Text Available Chlorophylls have been extensively investigated both experimentally and theoretically owing to the fact that they are essential for photosynthesis. We have studied two forms of chlorophyll, chlorophyll a and chlorophyll b, by means of density functional theory. Optimization of S0, S1 and T1 states was performed with the B3-LYP functional. The computed fluorescence lifetimes show good agreement with the available experimental data. The electronic adiabatic energies of S1 and T1 states are 2.09/2.12 and 1.19/1.29 eV for chlorophyll a and chlorophyll b respectively. We discussed the implications of this results on the triplet formation. Also, the calculated vertical ionization potentials shows good agreement with the experimental results. [Projekat Ministarstva nauke Reoublike Srbije, br. 172040

• Absence of Intramolecular Singlet Fission in Pentacene-Perylenediimide Heterodimers: The Role of Charge Transfer State.

  Science.gov (United States)

  Wang, Long; Wu, Yishi; Chen, Jianwei; Wang, Lanfen; Liu, Yanping; Yu, Zhenyi; Yao, Jiannian; Fu, Hongbing

  2017-11-16

  A new class of donor-acceptor heterodimers based on two singlet fission (SF)-active chromophores, i.e., pentacene (Pc) and perylenediimide (PDI), was developed to investigate the role of charge transfer (CT) state on the excitonic dynamics. The CT state is efficiently generated upon photoexcitation. However, the resulting CT state decays to different energy states depending on the energy levels of the CT state. It undergoes extremely rapid deactivation to the ground state in polar CH 2 Cl 2 , whereas it undergoes transformation to a Pc triplet in nonpolar toluene. The efficient triplet generation in toluene is not due to SF but CT-mediated intersystem crossing. In light of the energy landscape, it is suggested that the deep energy level of the CT state relative to that of the triplet pair state makes the CT state actually serve as a trap state that cannot undergoes an intramolecular singlet fission process. These results provide guidance for the design of SF materials and highlight the requisite for more widely applicable design principles.

• Triplet-triplet annihilation photon-upconversion: towards solar energy applications.

  Science.gov (United States)

  Gray, Victor; Dzebo, Damir; Abrahamsson, Maria; Albinsson, Bo; Moth-Poulsen, Kasper

  2014-06-14

  Solar power production and solar energy storage are important research areas for development of technologies that can facilitate a transition to a future society independent of fossil fuel based energy sources. Devices for direct conversion of solar photons suffer from poor efficiencies due to spectrum losses, which are caused by energy mismatch between the optical absorption of the devices and the broadband irradiation provided by the sun. In this context, photon-upconversion technologies are becoming increasingly interesting since they might offer an efficient way of converting low energy solar energy photons into higher energy photons, ideal for solar power production and solar energy storage. This perspective discusses recent progress in triplet-triplet annihilation (TTA) photon-upconversion systems and devices for solar energy applications. Furthermore, challenges with evaluation of the efficiency of TTA-photon-upconversion systems are discussed and a general approach for evaluation and comparison of existing systems is suggested.

• Investigation of Triplet Exciplex Dynamics by Magnetic Field Effects due to the Triplet Mechanism

  OpenAIRE

  Ulrich, T.; Steiner, Ulrich; Föll, Rudolf E.

  1983-01-01

  A reaction scheme is described allowing for magnetic field effects on the chemical kinetics of triplet reactions due to the selective decay of triplet sublevels. The theoretical treatment of this scheme is outlined on the basis of a stochastic Liouville equation, taking into account the rotational diffusion of molecules in liquid solution. Whereas the exact solution of the general case is obtained by a numerical procedure as described by Pedersen and Freed, an approximate analytical expressio...

• Proton polarization above 70% by DNP using photo-excited triplet states, a first step towards a broadband neutron spin filter

  International Nuclear Information System (INIS)

  Eichhorn, T.R.; Niketic, N.; Brandt, B. van den; Filges, U.; Panzner, T.; Rantsiou, E.; Wenckebach, W.Th.; Hautle, P.

  2014-01-01

  The use of polarized protons as neutron spin filter is an attractive alternative to the well established neutron polarization techniques, as the large, spin-dependent neutron scattering cross-section for protons is useful up to the sub-MeV region. Employing optically excited triplet states for the dynamic nuclear polarization (DNP) of the protons relieves the stringent requirements of classical DNP schemes, i.e low temperatures and strong magnetic fields, making technically simpler systems with open geometries possible. Using triplet DNP a record polarization of 71% has been achieved in a pentacene doped naphthalene single crystal at a field of 0.36 T using a simple helium flow cryostat for cooling. Furthermore, by placing the polarized crystal in a neutron optics focus and de-focus scheme, the actual sample cross-section could be increased by a factor 35 corresponding to an effective spin filter cross-section of 18×18mm 2

• Proton polarization above 70% by DNP using photo-excited triplet states, a first step towards a broadband neutron spin filter

  Energy Technology Data Exchange (ETDEWEB)

  Eichhorn, T.R. [Laboratory for Developments and Methods (LDM), Paul Scherrer Institute, CH-5232 Villigen PSI (Switzerland); Laboratory of Functional and Metabolic Imaging, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne (Switzerland); Niketic, N.; Brandt, B. van den; Filges, U.; Panzner, T.; Rantsiou, E.; Wenckebach, W.Th. [Laboratory for Developments and Methods (LDM), Paul Scherrer Institute, CH-5232 Villigen PSI (Switzerland); Hautle, P., E-mail: patrick.hautle@psi.ch [Laboratory for Developments and Methods (LDM), Paul Scherrer Institute, CH-5232 Villigen PSI (Switzerland)

  2014-08-01

  The use of polarized protons as neutron spin filter is an attractive alternative to the well established neutron polarization techniques, as the large, spin-dependent neutron scattering cross-section for protons is useful up to the sub-MeV region. Employing optically excited triplet states for the dynamic nuclear polarization (DNP) of the protons relieves the stringent requirements of classical DNP schemes, i.e low temperatures and strong magnetic fields, making technically simpler systems with open geometries possible. Using triplet DNP a record polarization of 71% has been achieved in a pentacene doped naphthalene single crystal at a field of 0.36 T using a simple helium flow cryostat for cooling. Furthermore, by placing the polarized crystal in a neutron optics focus and de-focus scheme, the actual sample cross-section could be increased by a factor 35 corresponding to an effective spin filter cross-section of 18×18mm{sup 2}.

• Constructing level-2 phylogenetic networks from triplets

  OpenAIRE

  Iersel, Leo; Keijsper, J.C.M.; Kelk, Steven; Stougie, Leen; Hagen, F.; Boekhout, T.; Vingron, M.; Wong, L.

  2009-01-01

  htmlabstractJansson and Sung showed that, given a dense set of input triplets T (representing hypotheses about the local evolutionary relationships of triplets of taxa), it is possible to determine in polynomial time whether there exists a level-1 network consistent with T, and if so to construct such a network (Inferring a Level-1 Phylogenetic Network from a Dense Set of Rooted Triplets, Theoretical Computer Science, 363, pp. 60-68 (2006)). Here we extend this work by showing that this probl...

• On the ground state of Yang-Mills theory

  International Nuclear Information System (INIS)

  Bakry, Ahmed S.; Leinweber, Derek B.; Williams, Anthony G.

  2011-01-01

  Highlights: → The ground state overlap for sets of meson potential trial states is measured. → Non-uniform gluonic distributions are probed via Wilson loop operator. → The locally UV-regulated flux-tube operators can optimize the ground state overlap. - Abstract: We investigate the overlap of the ground state meson potential with sets of mesonic-trial wave functions corresponding to different gluonic distributions. We probe the transverse structure of the flux tube through the creation of non-uniform smearing profiles for the string of glue connecting two color sources in Wilson loop operator. The non-uniformly UV-regulated flux-tube operators are found to optimize the overlap with the ground state and display interesting features in the ground state overlap.

• Photoprotection in the antenna complexes of photosystem II: role of individual xanthophylls in chlorophyll triplet quenching.

  Science.gov (United States)

  Mozzo, Milena; Dall'Osto, Luca; Hienerwadel, Rainer; Bassi, Roberto; Croce, Roberta

  2008-03-07

  In this work the photoprotective role of all xanthophylls in LHCII, Lhcb4, and Lhcb5 is investigated by laser-induced Triplet-minus-Singlet (TmS) spectroscopy. The comparison of native LHCII trimeric complexes with different carotenoid composition shows that the xanthophylls in sites V1 and N1 do not directly contribute to the chlorophyll triplet quenching. The largest part of the triplets is quenched by the lutein bound in site L1, which is located in close proximity to the chlorophylls responsible for the low energy state of the complex. The lutein in the L2 site is also active in triplet quenching, and it shows a longer triplet lifetime than the lutein in the L1 site. This lifetime difference depends on the occupancy of the N1 binding site, where neoxanthin acts as an oxygen barrier, limiting the access of O(2) to the inner domain of the Lhc complex, thereby strongly contributing to the photostability. The carotenoid triplet decay of monomeric Lhcb1, Lhcb4, and Lhcb5 is mono-exponential, with shorter lifetimes than observed for trimeric LHCII, suggesting that their inner domains are more accessible for O(2). As for trimeric LHCII, only the xanthophylls in sites L1 and L2 are active in triplet quenching. Although the chlorophyll to carotenoid triplet transfer is efficient (95%) in all complexes, it is not perfect, leaving 5% of the chlorophyll triplets unquenched. This effect appears to be intrinsically related to the molecular organization of the Lhcb proteins.

• A code for optimising triplet layout

  CERN Document Server

  AUTHOR|(CDS)2141109; Seryi, Andrei; Abelleira, Jose; Cruz Alaniz, Emilia

  2017-01-01

  One of the main challenges when designing final focus systems of particle accelerators is maximising the beam stay clear in the strong quadrupole magnets of the inner triplet. Moreover it is desirable to keep the quadrupoles in the inner triplet as short as possible for space and costs reasons but also to reduce chromaticity and simplify corrections schemes. An algorithm that explores the triplet parameter space to optimise both these aspects was written. It uses thin lenses as a first approximation for a broad parameter scan and MADX for more precise calculations. The thin lens algorithm is significantly faster than a full scan using MADX and relatively precise at indicating the approximate area where the optimum solution lies.

• Rabi oscillation and electron-spin-echo envelope modulation of the photoexcited triplet spin system in silicon

  Science.gov (United States)

  Akhtar, Waseem; Sekiguchi, Takeharu; Itahashi, Tatsumasa; Filidou, Vasileia; Morton, John J. L.; Vlasenko, Leonid; Itoh, Kohei M.

  2012-09-01

  We report on a pulsed electron paramagnetic resonance (EPR) study of the photoexcited triplet state (S=1) of oxygen-vacancy centers in silicon. Rabi oscillations between the triplet sublevels are observed using coherent manipulation with a resonant microwave pulse. The Hahn echo and stimulated echo decay profiles are superimposed with strong modulations known as electron-spin-echo envelope modulation (ESEEM). The ESEEM spectra reveal a weak but anisotropic hyperfine coupling between the triplet electron spin and a 29Si nuclear spin (I=1/2) residing at a nearby lattice site, that cannot be resolved in conventional field-swept EPR spectra.

• Diphenylcarbene Protected by Four ortho-Iodine Groups: An Unusually Persistent Triplet Carbene

  Directory of Open Access Journals (Sweden)

  Katsuyuki Hirai

  2016-11-01

  Full Text Available Diphenyldiazomethane with four iodine groups at the ortho positions and two tert-butyl groups at the para positions, i.e., bis(4-tert-butyl-2,6-diiodophenyldiazomethane (1a-N2, was synthesized as a sterically hindered triplet carbene precursor. Irradiation of 1a-N2 in solution effectively generated the corresponding triplet diphenylcarbene 31a, which was characterized by UV-vis spectroscopy at low temperature, along with laser flash photolysis techniques at room temperature. The UV-vis spectrum of 31a was obtained by irradiating 1a-N2 in a 2-methyltetrahydrofuran matrix at 77 K. The ESR spectrum showed no triplet carbene signals, while a radical species was observed at the anticipated temperature of the decomposition of triplet carbene 31a. Transient absorption bands ascribable to 31a were observed by laser flash photolysis of 1a-N2 in a degassed benzene solution and decayed very slowly with a second-order rate constant (2k/εl of 5.5 × 10−3·s−1. Steady-state irradiation of 1a-N2 in degassed benzene afforded 9,10-diarylphenanthrene derivative 2a in a 31% yield. Triplet carbene 31a was also trapped by either oxygen (kO2 = 6.5 × 105 M−1·s−1 or 1,4-cyclohexadiene (kCHD = 1.5 M−1·s−1 to afford the corresponding ketone 1a-O or the diarylmethane 1a-H2. The carbene was shown to be much less reactive than the triplet diphenylcarbene that is protected by two ortho-iodo and two ortho-bromo groups, 31b.

• Search for the QCD ground state

  International Nuclear Information System (INIS)

  Reuter, M.; Wetterich, C.

  1994-05-01

  Within the Euclidean effective action approach we propose criteria for the ground state of QCD. Despite a nonvanishing field strength the ground state should be invariant with respect to modified Poincare transformations consisting of a combination of translations and rotations with suitable gauge transformations. We have found candidate states for QCD with four or more colours. The formation of gluon condensates shows similarities with the Higgs phenomenon. (orig.)

• Steady state and time-resolved spectroscopic investigations on the photoreactions involved within the electronically excited electron acceptor 9-cyanoanthracene in presence of benzotriazole and benzimidazole donors

  International Nuclear Information System (INIS)

  Bhattacharya, Sudeshna; Bardhan, Munmun; Ganguly, Tapan

  2010-01-01

  The electrochemical, 'steady-state' and 'time-resolved' spectroscopic investigations were made on the well-known electron acceptor 9-cyanoanthracene (CNA) when interacted with the electron donors benzotriazole (BZT) and benzimidazole (BMI) molecules. Though electrochemical measurements indicate the thermodynamical possibility of occurrences of photoinduced electron transfer reactions within these reacting systems in the lowest excited singlet state (S 1 ) of the acceptor CNA but the steady-state and time-resolved measurements clearly demonstrate only the triplet-initiated charge separation reactions. It was reported earlier that in the cases of disubstituted indole molecules the occurrences of photoinduced electron transfer reactions were apparent both in the excited singlet and triplet states of the acceptor 9-cyanoanthracene, but the similarly structured present donor molecules benzotriazole (and benzimidazole) behave differently from indoles. The weak ground state complex formations within the presently studied reacting systems appear to be responsible for the observed static quenching phenomena as evidenced from the time-resolved fluorescence studies. Time-resolved spectroscopic investigations demonstrate the formation of the ground state of the reacting components (donor and acceptor) through recombination of triplet ion-pairs via formations of contact neutral radical produced by H-abstraction mechanism.

• Photochemical transformation of benzotriazole, relevant to sunlit surface waters: Assessing the possible role of triplet-sensitised processes

  Energy Technology Data Exchange (ETDEWEB)

  Bianco, Angelica [Clermont Université, Université Blaise Pascal, Institut de Chimie de Clermont-Ferrand, BP 10448, F-63000 Clermont-Ferrand (France); Fabbri, Debora; Minella, Marco [Università degli Studi di Torino, Dipartimento di Chimica, Via P. Giuria 5, 10125 Turin (Italy); Brigante, Marcello, E-mail: marcello.brigante@univ-bpclermont.fr [Clermont Université, Université Blaise Pascal, Institut de Chimie de Clermont-Ferrand, BP 10448, F-63000 Clermont-Ferrand (France); CNRS, UMR 6296, ICCF, BP 80026, F-63177 Aubière (France); Mailhot, Gilles [Clermont Université, Université Blaise Pascal, Institut de Chimie de Clermont-Ferrand, BP 10448, F-63000 Clermont-Ferrand (France); CNRS, UMR 6296, ICCF, BP 80026, F-63177 Aubière (France); Maurino, Valter; Minero, Claudio [Università degli Studi di Torino, Dipartimento di Chimica, Via P. Giuria 5, 10125 Turin (Italy); Vione, Davide, E-mail: davide.vione@unito.it [Università degli Studi di Torino, Dipartimento di Chimica, Via P. Giuria 5, 10125 Turin (Italy); Università degli Studi di Torino, Centro Interdipartimentale NatRisk, Via L. Da Vinci 44, 10095 Grugliasco (Italy)

  2016-10-01

  The corrosion inhibitor 1H-benzotriazole (pK{sub a} = 8.4) can exist in two different forms in natural waters, and photochemical transformation is a potentially significant attenuation pathway for both of them. Depending on conditions, the modelled half-life times range from some days/weeks to several months. In sunlit water bodies, the acidic (neutral) form would undergo direct photolysis (accounting for up to 7% of total phototransformation) and, most notably, reaction with the hydroxyl radicals ({sup ·}OH) and the triplet states of chromophoric dissolved organic matter ({sup 3}CDOM*). The basic (anionic) form would undergo significant transformation with {sup ·}OH and {sup 3}CDOM*. The {sup ·}OH reactions would be more important at low dissolved organic carbon (DOC) and the {sup 3}CDOM* processes at high DOC. In the presence of highly reactive triplet-state model compounds, the two benzotriazole forms react with similar rate constants. In this case, they would show comparable half-life times in surface-water environments. With less reactive triplet states, the rate constant of the anionic form can be a couple of orders of magnitude higher than that of the neutral one. Under these circumstances, the neutral form could be considerably more photostable than the anionic one at high DOC. Therefore, depending on {sup 3}CDOM* reactivity, the solution pH may or may not play an important role in the photoattenuation kinetics of 1H-benzotriazole in sunlit natural waters, especially at high DOC. Both forms of benzotriazole yield hydroxyderivatives as their main transformation intermediates under all the relevant photochemical reaction pathways. These intermediates could be formed via {sup ·}OH-induced hydroxylation, or upon electron abstraction followed by reaction with water. Differently from UVC irradiation data reported in previous studies, the concentration of aniline upon excitation of 1H-benzotriazole under environmentally significant UV wavelengths was always

Indolo[2,3-b]carbazoles with tunable ground states: How Clar's aromatic sextet determines the singlet biradical character

KAUST Repository

Luo, Ding

2014-01-01

Polycyclic hydrocarbons (PHs) with a singlet biradical ground state have recently attracted extensive interest in physical organic chemistry and materials science. Replacing the carbon radical center in the open-shell PHs with a more electronegative nitrogen atom is expected to result in the more stable aminyl radical. In this work, two kinetically blocked stable/persistent derivatives (1 and 2) of indolo[2,3-b]carbazole, an isoelectronic structure of the known indeno[2,1-b]fluorene, were synthesized and showed different ground states. Based on variable-temperature NMR/ESR measurements and density functional theory calculations, it was found that the indolo[2,3-b]carbazole derivative 1 is a persistent singlet biradical in the ground state with a moderate biradical character (y0 = 0.269) and a small singlet-triplet energy gap (ΔES-T ≅ -1.78 kcal mol-1), while the more extended dibenzo-indolo[2,3-b]carbazole 2 exhibits a quinoidal closed-shell ground state. The difference can be explained by considering the number of aromatic sextet rings gained from the closed-shell to the open-shell biradical resonance form, that is to say, two for compound 1 and one for compound 2, which determines their different biradical characters. The optical and electronic properties of 2 and the corresponding aromatic precursors were investigated by one-photon absorption, transient absorption and two-photon absorption (TPA) spectroscopies and electrochemistry. Amphoteric redox behaviour, a short excited lifetime and a moderate TPA cross section were observed for 2, which can be correlated to its antiaromaticity and small biradical character. Compound 2 showed high reactivity to protic solvents due to its extremely low-lying LUMO energy level. Unusual oxidative dimerization was also observed for the unblocked dihydro-indolo[2,3-b]carbazole precursors 6 and 11. Our studies shed light on the rational design of persistent aminyl biradicals with tunable properties in the future. This journal

Determination of the ground state of an Au-supported FePc film based on the interpretation of Fe K - and L -edge x-ray magnetic circular dichroism measurements

Science.gov (United States)

Natoli, Calogero R.; Krüger, Peter; Bartolomé, Juan; Bartolomé, Fernando

2018-04-01

We determine the magnetic ground state of the FePc molecule on Au-supported thin films based on the observed values of orbital anisotropy and spectroscopic x-ray magnetic circular dichroism (XMCD) measurements at the Fe K and L edges. Starting from ab initio molecular orbital multiplet calculations for the isolated molecule, we diagonalize the spin-orbit interaction in the subspace spanned by the three lowest spin triplet states of 3A2 g and 3Eg symmetry in the presence of a saturating magnetic field at a polar angle θ with respect to the normal to the plane of the film, plus an external perturbation representing the effect of the molecules in the stack on the FePc molecule under consideration. We find that the orbital moment of the ground state strongly depends on the magnetic field direction in agreement with the sum rule analysis of the L23-edge XMCD data. We calculate integrals over the XMCD spectra at the Fe K and L23 edges as used in the sum rules and explicitly show that they agree with the expectation values of the orbital moment and effective spin moment of the ground state. On the basis of this analysis, we can rule out alternative candidates proposed in the literature.

Is the ground state of Yang-Mills theory Coulombic?

Science.gov (United States)

Heinzl, T.; Ilderton, A.; Langfeld, K.; Lavelle, M.; Lutz, W.; McMullan, D.

2008-08-01

We study trial states modelling the heavy quark-antiquark ground state in SU(2) Yang-Mills theory. A state describing the flux tube between quarks as a thin string of glue is found to be a poor description of the continuum ground state; the infinitesimal thickness of the string leads to UV artifacts which suppress the overlap with the ground state. Contrastingly, a state which surrounds the quarks with non-Abelian Coulomb fields is found to have a good overlap with the ground state for all charge separations. In fact, the overlap increases as the lattice regulator is removed. This opens up the possibility that the Coulomb state is the true ground state in the continuum limit.

Long-Lived Ultracold Molecules with Electric and Magnetic Dipole Moments

Science.gov (United States)

Rvachov, Timur M.; Son, Hyungmok; Sommer, Ariel T.; Ebadi, Sepehr; Park, Juliana J.; Zwierlein, Martin W.; Ketterle, Wolfgang; Jamison, Alan O.

2017-10-01

We create fermionic dipolar 23Na 6Li molecules in their triplet ground state from an ultracold mixture of 23Na and 6Li. Using magnetoassociation across a narrow Feshbach resonance followed by a two-photon stimulated Raman adiabatic passage to the triplet ground state, we produce 3 ×1 04 ground state molecules in a spin-polarized state. We observe a lifetime of 4.6 s in an isolated molecular sample, approaching the p -wave universal rate limit. Electron spin resonance spectroscopy of the triplet state was used to determine the hyperfine structure of this previously unobserved molecular state.

Is the ground state of Yang-Mills theory Coulombic?

OpenAIRE

Heinzl, Thomas; Ilderton, Anton; Langfeld, Kurt; Lavelle, Martin; Lutz, Wolfgang; McMullan, David

2008-01-01

We study trial states modelling the heavy quark-antiquark ground state in SU(2) Yang-Mills theory. A state describing the flux tube between quarks as a thin string of glue is found to be a poor description of the continuum ground state; the infinitesimal thickness of the string leads to UV artifacts which suppress the overlap with the ground state. Contrastingly, a state which surrounds the quarks with non-abelian Coulomb fields is found to have a good overlap with the ground state for all ch...

Third-order spontaneous parametric down-conversion in thin optical fibers as a photon-triplet source

Energy Technology Data Exchange (ETDEWEB)

Corona, Maria [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, apdo. postal 70-543, DF 04510 Mexico City (Mexico); Departamento de Optica, Centro de Investigacion Cientifica y de Educacion Superior de Ensenada, Apartado Postal 2732, BC 22860 Ensenada (Mexico); Garay-Palmett, Karina; U' Ren, Alfred B. [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, apdo. postal 70-543, DF 04510 Mexico City (Mexico)

2011-09-15

We study the third-order spontaneous parametric down-conversion (TOSPDC) process, as a means to generate entangled photon triplets. Specifically, we consider thin optical fibers as the nonlinear medium to be used as the basis for TOSPDC in configurations where phase matching is attained through the use of more than one fiber transverse modes. Our analysis in this paper, which follows from our earlier paper [Opt. Lett. 36, 190-192 (2011)], aims to supply experimentalists with the details required in order to design a TOSPDC photon-triplet source. Specifically, our analysis focuses on the photon triplet state, on the rate of emission, and on the TOSPDC phase-matching characteristics for the cases of frequency-degenerate and frequency nondegenerate TOSPDC.

Crystalline beam ground state

International Nuclear Information System (INIS)

Wei, Jie; Li, Xiao-Ping; Sessler, A.M.

1993-01-01

In order to employ Molecular Dynamics method, commonly used in condensed matter physics, we have derived the equations of motion for a beam of charged particles in the rotating rest frame of the reference particle. We include in the formalism that the particles are confined by the guiding and focusing magnetic fields, and that they are confined in a conducting vacuum pipe while interacting with each other via a Coulomb force. Numerical simulations has been performed to obtain the equilibrium structure. The effects of the shearing force, centrifugal force, and azimuthal variation of the focusing strength are investigated. It is found that a constant gradient storage ring can not give a crystalline beam, but that an alternating-gradient (AG) structure can. In such a machine the ground state is, except for one-dimensional (1-D) crystals, time-dependent. The ground state is a zero entropy state, despite the time-dependent, periodic variation of the focusing force. The nature of the ground state, similar to that found by Rahman and Schiffer, depends upon the density and the relative focusing strengths in the transverse directions. At low density, the crystal is 1-D. As the density increases, it transforms into various kinds of 2-D and 3-D crystals. If the energy of the beam is higher than the transition energy of the machine, the crystalline structure can not be formed for lack of radial focusing

Crystalline beam ground state

International Nuclear Information System (INIS)

Wei, Jie; Li, Xiao-Ping

1993-01-01

In order to employ molecular dynamics (MD) methods, commonly used in condensed matter physics, we have derived the equations of motion for a beam of charged particles in the rotating rest frame of the reference particle. We include in the formalism that the particles are confined by the guiding and focusing magnetic fields, and that they are confined in a conducting vacuum pipe while interacting with each other via a Coulomb force. Numerical simulations using MD methods has been performed to obtain the equilibrium crystalline beam structure. The effect of the shearing force, centrifugal force, and azimuthal variation of the focusing strength are investigated. It is found that a constant gradient storage ring can not give a crystalline beam, but that an alternating-gradient (AG) structure can. In such a machine the ground state is, except for one-dimensional (1-D) crystals, time dependent. The ground state is a zero entropy state, despite the time-dependent, periodic variation of the focusing force. The nature of the ground state, similar to that found by Schiffer et al. depends upon the density and the relative focusing strengths in the transverse directions. At low density, the crystal is 1-D. As the density increases, it transforms into various kinds of 2-D and 3-D crystals. If the energy of the beam is higher than the transition energy of the machine, the crystalline structure can not be formed for lack of radial focusing

Crystalline beam ground state

International Nuclear Information System (INIS)

Wei, J.; Li, X.P.

1993-01-01

In order to employ the Molecular Dynamics method, commonly used in condensed matter physics, the authors have derived the equations of motion for a beam of charged particles in the rotating rest frame of the reference particle. They include in the formalism that the particles are confined by the guiding and focusing magnetic fields, and that they are confined in a conducting vacuum pipe while interacting with each other via a Coulomb force. Numerical simulations has been performed to obtain the equilibrium structure. The effects of the shearing force, centrifugal force, and azimuthal variation of the focusing strength are investigated. It is found that a constant gradient storage ring can not give a crystalline beam, but that an alternating-gradient (AG) structure can. In such a machine the ground state is, except for one-dimensional (1-D) crystals, time-dependent. The ground state is a zero entropy state, despite the time-dependent, periodic variation of the focusing force. The nature of the ground state, similar to that found by Rahman and Schiffer, depends upon the density and the relative focusing strengths in the transverse directions. At low density, the crystal is 1-D. As the density increases, it transforms into various kinds of 2-D and 3-D crystals. If the energy of the beam is higher than the transition energy of the machine, the crystalline structure can not be formed for lack of radial focusing

Optimal weight gain in triplet pregnancies.

Science.gov (United States)

Johnston, Robert C; Erfani, Hadi; Shamshirsaz, Amir A; Spiel, Melissa; Ravangard, Sam F; Shaman, Majid; Allaf, M Baraa; Shamshirsaz, Alireza A; Haeri, Sina

2017-08-01

To identify appropriate weight gain in triplet gestations, which may aid in reducing the risk of perinatal morbidity within this high-risk cohort. This retrospective cohort study evaluated all non-anomalous triplet pregnancies between 23 and 40 weeks' gestation resulting in live births at five tertiary-care medical centers between 1991 and 2011. Subjects were divided by pre-pregnancy BMI into underweight, normal-weight, overweight, and obese groups, and then stratified by low (gain (≥1.5 lbs/week). Primary outcomes included spontaneous preterm birth and preeclampsia. We included 116 mothers and 348 corresponding neonates for final analysis. The incidence of preeclampsia and preterm delivery less than 32 weeks' gestation was 37% and 41%, respectively. The incidence of preeclampsia increased with weight gain per week, but was not statistically different from subjects who gained less weight. We found no statistical correlation between weight gain per week and preterm delivery. We found no association between preeclampsia or preterm delivery and increasing weight gain in triplet pregnancies. The association with increased risk for preeclampsia was predominantly due to BMI effect. Based on the current study, recommendations for optimal weight gain in mothers with triplet gestations could not be defined.

α-decay half-lives of some nuclei from ground state to ground state using different nuclear potential

Directory of Open Access Journals (Sweden)

Akrawy Dashty T.

2018-01-01

Full Text Available Theoretical α-decay half-lives of some nuclei from ground state to ground state are calculated using different nuclear potential model including Coulomb proximity potential (CPPM, Royer proximity potential and Broglia and Winther 1991. The calculated values comparing with experimental data, it is observed that the CPPM model is in good agreement with the experimental data.

Nuclear ground state

International Nuclear Information System (INIS)

Negele, J.W.

1975-01-01

The nuclear ground state is surveyed theoretically, and specific suggestions are given on how to critically test the theory experimentally. Detailed results on 208 Pb are discussed, isolating several features of the charge density distributions. Analyses of 208 Pb electron scattering and muonic data are also considered. 14 figures

On static triplet structures in fluids with quantum behavior

Science.gov (United States)

Sesé, Luis M.

2018-03-01

The problem of the equilibrium triplet structures in fluids with quantum behavior is discussed. Theoretical questions of interest to the real space structures are addressed by studying the three types of structures that can be determined via path integrals (instantaneous, centroid, and total thermalized-continuous linear response). The cases of liquid para-H2 and liquid neon on their crystallization lines are examined with path-integral Monte Carlo simulations, the focus being on the instantaneous and the centroid triplet functions (equilateral and isosceles configurations). To analyze the results further, two standard closures, Kirkwood superposition and Jackson-Feenberg convolution, are utilized. In addition, some pilot calculations with path integrals and closures of the instantaneous triplet structure factor of liquid para-H2 are also carried out for the equilateral components. Triplet structural regularities connected to the pair radial structures are identified, a remarkable usefulness of the closures employed is observed (e.g., triplet spatial functions for medium-long distances, triplet structure factors for medium k wave numbers), and physical insight into the role of pair correlations near quantum crystallization is gained.

Birth weight discordance and perinatal mortality among triplets

Directory of Open Access Journals (Sweden)

Egić Amira

2005-01-01

Full Text Available INTRODUCTION. The incidence of multiple births has increased in the last decade. Perinatal mortality in triplets is significantly greater than in twin and singleton births. OBJECTIVE. The objective of this study was to describe the extent of birth weight discordance among triplets and to identify its association with an increased risk of perinatal mortality. METHOD A retrospective analysis of triplet births, for the period 1993-2003, was conducted at the Gynaecological-Obstetric Clinic "Narodni Front" in Belgrade. Birth weight discordance was defined as the difference in birth weight between the largest and the smallest triplet's weight of more than 20%. RESULTS. The rate of triplets has increased by almost 75% between the first (7.7% and the last (29.6% 5-year period of the last decade. Triplets are becoming more common because of the frequent use of assisted reproductive technology as a treatment for infertility. In the period 1993-2003, there were a total of 40 triplet live births (24 weeks and greater with incidence of 0.06%. There was no clear association between maternal age, parity, method of conception, birth gestational age, and disorders complicating pregnancy with birth discordance more than 20%. Regarding birth weight groups, statistical significance occurred only in the <999 grams group for discordant and in the 2000-2499 grams group for concordant triplets. Overall, the perinatal mortality rate in the group was 10.8%, the foetal mortality rate was 1.7% (2/120, and the neonatal (0-28 days mortality rate was 9.1% (11/120. An odds ratio of 95% confidence interval shows 3 times greater risk for adverse perinatal outcome in the discordant group. However, the difference was not significant. CONCLUSION. Increasing birth weight discordance may increase the risk of adverse perinatal outcome. Triplet pregnancies, being high risk, require intensive antenatal care in order to prevent preterm delivery and ultrasound in order to diagnose foetal

Creation of Spin-Triplet Cooper Pairs in the Absence of Magnetic Ordering

Science.gov (United States)

Breunig, Daniel; Burset, Pablo; Trauzettel, Björn

2018-01-01

In superconducting spintronics, it is essential to generate spin-triplet Cooper pairs on demand. Up to now, proposals to do so concentrate on hybrid structures in which a superconductor (SC) is combined with a magnetically ordered material (or an external magnetic field). We, instead, identify a novel way to create and isolate spin-triplet Cooper pairs in the absence of any magnetic ordering. This achievement is only possible because we drive a system with strong spin-orbit interaction—the Dirac surface states of a strong topological insulator (TI)-out of equilibrium. In particular, we consider a bipolar TI-SC-TI junction, where the electrochemical potentials in the outer leads differ in their overall sign. As a result, we find that nonlocal singlet pairing across the junction is completely suppressed for any excitation energy. Hence, this junction acts as a perfect spin-triplet filter across the SC, generating equal-spin Cooper pairs via crossed Andreev reflection.

Favorable performance of the DFT methods in predicting the minimum-energy structure of the lowest triplet state of WF4

International Nuclear Information System (INIS)

Gutowski, M.; Univ. of Utah, Salt Lake City, UT

1999-01-01

The tetrahedral structure of the lowest triplet state of the WF 4 complex was examined using different variants of the density functional theory (DFT) and conventional ab initio methods. The low-level, conventional, ab initio methods, such as SCF, MP2, MP3, and CISD, predict the tetrahedral structure to be a minimum, whereas the DFT schemes predict an imaginary frequency for the e vibrational mode. Only after recovering electron correlation effects at the MP4 and higher levels, the conventional electronic structure methods also predict the T d structure to be a second-order stationary point. This is not the correlation but the exchange part of the DFT functionals which is responsible for the discrepancy between the DFT and low-level, conventional, ab initio predictions. The lowering of symmetry to C 2v leads to a minimum on the lowest triplet potential energy surface and the electronic energy difference between the T d and C 2v stationary points amounts to 0.85 and 0.96 kcal/mol at the B3LYP and CCSD(T) levels, respectively

Colored triplets with integral quantum numbers

International Nuclear Information System (INIS)

Han, M.Y.

1974-01-01

The systematics of low-lying hadron spectra and the relations between mass, cross-section and magnetic moment in terms of ''constituent'' quarks on one hand, and abstraction of the properties of hadronic weak and electromagnetic current in terms of ''current'' quarks on the other hand have been extremely useful. In the category of three triplet models, there are several versions with the varying degree of similarity and difference among them. These include; (1) the paraquarks of order three, (2) the three triplets with SU(3)' x SU(3)'' symmetry, (3) SUB version by Cabibbo et al., and (4) perfect ''color'' symmetry by Gell-Mann. The physical difference among these various versions of the three triplet models and their consequence are discussed with respect to some of the current theoretical and experimental topics. (Iwase, T.)

Bodipy–C60 triple hydrogen bonding assemblies as heavy atom-free triplet photosensitizers: preparation and study of the singlet/triplet energy transfer† †Electronic supplementary information (ESI) available: Syntheses, structure characterization data, and UV/vis absorption and emission spectra. See DOI: 10.1039/c4sc03865g

Science.gov (United States)

Guo, Song; Xu, Liang; Xu, Kejing; Küçüköz, Betül; Karatay, Ahmet; Yaglioglu, Halime Gul; Hayvali, Mustafa; Elmali, Ayhan

2015-01-01

Supramolecular triplet photosensitizers based on hydrogen bonding-mediated molecular assemblies were prepared. Three thymine-containing visible light-harvesting Bodipy derivatives (B-1, B-2 and B-3, which show absorption at 505 nm, 630 nm and 593 nm, respectively) were used as H-bonding modules, and 1,6-diaminopyridine-appended C60 was used as the complementary hydrogen bonding module (C-1), in which the C60 part acts as a spin converter for triplet formation. Visible light-harvesting antennae with methylated thymine were prepared as references (B-1-Me, B-2-Me and B-3-Me), which are unable to form strong H-bonds with C-1. Triple H-bonds are formed between each Bodipy antenna (B-1, B-2 and B-3) and the C60 module (C-1). The photophysical properties of the H-bonding assemblies and the reference non-hydrogen bond-forming mixtures were studied using steady state UV/vis absorption spectroscopy, fluorescence emission spectroscopy, electrochemical characterization, and nanosecond transient absorption spectroscopy. Singlet energy transfer from the Bodipy antenna to the C60 module was confirmed by fluorescence quenching studies. The intersystem crossing of the latter produced the triplet excited state. The nanosecond transient absorption spectroscopy showed that the triplet state is either localized on the C60 module (for assembly B-1·C-1), or on the styryl-Bodipy antenna (for assemblies B-2·C-1 and B-3·C-1). Intra-assembly forward–backward (ping-pong) singlet/triplet energy transfer was proposed. In contrast to the H-bonding assemblies, slow triplet energy transfer was observed for the non-hydrogen bonding mixtures. As a proof of concept, these supramolecular assemblies were used as triplet photosensitizers for triplet–triplet annihilation upconversion. PMID:29218142

Non-linear advanced control of the LHC inner triplet heat exchanger test unit

International Nuclear Information System (INIS)

Vinuela, E. Blanco; Cubillos, J. Casas; Prada Moraga, C. de; Cristea, S.

2002-01-01

The future Large Hadron Collider (LHC) at CERN will include eight interaction region final focus magnet systems, the so-called 'Inner Triplet', one on each side of the four beam collision points. The Inner Triplets will be cooled in a static bath of pressurized He II nominally at 1.9 K. This temperature is a control parameter and has very severe constraints in order to avoid the transition from the superconducting to normal resistive state. The main difference in these special zones with respect to a regular LHC cell is higher dynamic heat load unevenly distributed which modifies largely the process characteristics and hence the controller performance. Several control strategies have already been tested at CERN in a pilot plant (LHC String Test) which reproduced a LHC half-cell. In order to validate a common control structure along the whole LHC ring, a Nonlinear Model Predictive Control (NMPC) has been developed and implemented in the Inner Triplet Heat Exchanger Unit (IT-HXTU) at CERN. Automation of the Inner Triplet setup and the advanced control techniques deployed based on the Model Based Predictive Control (MBPC) principle are presented

Spin-Triplet Pairing Induced by Spin-Singlet Interactions in Noncentrosymmetric Superconductors

Science.gov (United States)

Matsuzaki, Tomoaki; Shimahara, Hiroshi

2017-02-01

In noncentrosymmetric superconductors, we examine the effect of the difference between the intraband and interband interactions, which becomes more important when the band splitting increases. We define the difference ΔVμ between their coupling constants, i.e., that between the intraband and interband hopping energies of intraband Cooper pairs. Here, the subscript μ of ΔVμ indicates that the interactions scatter the spin-singlet and spin-triplet pairs when μ = 0 and μ = 1,2,3, respectively. It is shown that the strong antisymmetric spin-orbit interaction reverses the target spin parity of the interaction: it converts the spin-singlet and spin-triplet interactions represented by ΔV0 and ΔVμ>0 into effective spin-triplet and spin-singlet pairing interactions, respectively. Hence, for example, triplet pairing can be induced solely by the singlet interaction ΔV0. We name the pairing symmetry of the system after that of the intraband Cooper pair wave function, but with an odd-parity phase factor excluded. The pairing symmetry must then be even, even for the triplet component, and the following results are obtained. When ΔVμ is small, the spin-triplet p-wave interactions induce spin-triplet s-wave and spin-triplet d-wave pairings in the regions where the repulsive singlet s-wave interaction is weak and strong, respectively. When ΔV0 is large, a repulsive interband spin-singlet interaction can stabilize spin-triplet pairing. When the Rashba interaction is adopted for the spin-orbit interaction, the spin-triplet pairing interactions mediated by transverse magnetic fluctuations do not contribute to triplet pairing.

Fuzzy tricentric pharmacophore fingerprints. 1. Topological fuzzy pharmacophore triplets and adapted molecular similarity scoring schemes.

Science.gov (United States)

Bonachéra, Fanny; Parent, Benjamin; Barbosa, Frédérique; Froloff, Nicolas; Horvath, Dragos

2006-01-01

This paper introduces a novel molecular description--topological (2D) fuzzy pharmacophore triplets, 2D-FPT--using the number of interposed bonds as the measure of separation between the atoms representing pharmacophore types (hydrophobic, aromatic, hydrogen-bond donor and acceptor, cation, and anion). 2D-FPT features three key improvements with respect to the state-of-the-art pharmacophore fingerprints: (1) The first key novelty is fuzzy mapping of molecular triplets onto the basis set of pharmacophore triplets: unlike in the binary scheme where an atom triplet is set to highlight the bit of a single, best-matching basis triplet, the herein-defined fuzzy approach allows for gradual mapping of each atom triplet onto several related basis triplets, thus minimizing binary classification artifacts. (2) The second innovation is proteolytic equilibrium dependence, by explicitly considering all of the conjugated acids and bases (microspecies). 2D-FPTs are concentration-weighted (as predicted at pH=7.4) averages of microspecies fingerprints. Therefore, small structural modifications, not affecting the overall pharmacophore pattern (in the sense of classical rule-based assignment), but nevertheless triggering a pKa shift, will have a major impact on 2D-FPT. Pairs of almost identical compounds with significantly differing activities ("activity cliffs" in classical descriptor spaces) were in many cases predictable by 2D-FPT. (3) The third innovation is a new similarity scoring formula, acknowledging that the simultaneous absence of a triplet in two molecules is a less-constraining indicator of similarity than its simultaneous presence. It displays excellent neighborhood behavior, outperforming 2D or 3D two-point pharmacophore descriptors or chemical fingerprints. The 2D-FPT calculator was developed using the chemoinformatics toolkit of ChemAxon (www.chemaxon.com).

Does interchain stacking morphology contribute to the singlet-triplet interconversion dynamics in polymer heterojunctions?

Energy Technology Data Exchange (ETDEWEB)

Bittner, Eric R. [Department of Chemistry and Texas Center for Superconductivity, University of Houston, Houston, TX 77204 (United States)], E-mail: bittner@uh.edu; Burghardt, Irene [Departement de Chimie, Ecole Normale Superieure, 24 rue Lhomond, F-75231 Paris cedex 05 (France); Friend, Richard H. [Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE (United Kingdom)

2009-02-23

Time-dependent density functional theory (TD-DFT) is used to examine the effect of stacking in a model semiconducting polymer hetrojunction system consisting of two co-facially stacked oligomers. We find that the excited electronic states are highly sensitive to the alignment of the monomer units of the two chains. In the system we examined, the exchange energy is nearly identical to both the and band off-set at the heterojunction and to the exciton binding energy. Our results indicate that the triplet excitonic states are nearly degenerate with the singlet exciplex states opening the possibility for the interconversion of singlet and triplet electronic states at the heterojunction interface via spin-orbit coupling localized on the heteroatoms. Using Russell-Saunders theory, we estimate this interconversion rate to be approximately 700-800 ps, roughly a 5-10-fold increase compared to isolated organic polymer chains.

Derivation of the RPA (Random Phase Approximation) Equation of ATDDFT (Adiabatic Time Dependent Density Functional Ground State Response Theory) from an Excited State Variational Approach Based on the Ground State Functional.

Science.gov (United States)

Ziegler, Tom; Krykunov, Mykhaylo; Autschbach, Jochen

2014-09-09

The random phase approximation (RPA) equation of adiabatic time dependent density functional ground state response theory (ATDDFT) has been used extensively in studies of excited states. It extracts information about excited states from frequency dependent ground state response properties and avoids, thus, in an elegant way, direct Kohn-Sham calculations on excited states in accordance with the status of DFT as a ground state theory. Thus, excitation energies can be found as resonance poles of frequency dependent ground state polarizability from the eigenvalues of the RPA equation. ATDDFT is approximate in that it makes use of a frequency independent energy kernel derived from the ground state functional. It is shown in this study that one can derive the RPA equation of ATDDFT from a purely variational approach in which stationary states above the ground state are located using our constricted variational DFT (CV-DFT) method and the ground state functional. Thus, locating stationary states above the ground state due to one-electron excitations with a ground state functional is completely equivalent to solving the RPA equation of TDDFT employing the same functional. The present study is an extension of a previous work in which we demonstrated the equivalence between ATDDFT and CV-DFT within the Tamm-Dancoff approximation.

DNA Photosensitization by an "Insider": Photophysics and Triplet Energy Transfer of 5-Methyl-2-pyrimidone Deoxyribonucleoside.

Science.gov (United States)

Bignon, Emmanuelle; Gattuso, Hugo; Morell, Christophe; Dumont, Elise; Monari, Antonio

2015-08-03

The main chromophore of (6-4) photoproducts, namely, 5-methyl-2-pyrimidone (Pyo), is an artificial noncanonical nucleobase. This chromophore has recently been reported as a potential photosensitizer that induces triplet damage in thymine DNA. In this study, we investigate the spectroscopic properties of the Pyo unit embedded in DNA by means of explicit solvent molecular-dynamics simulations coupled to time-dependent DFT and quantum-mechanics/molecular-mechanics techniques. Triplet-state transfer from the Pyo to the thymine unit was monitored in B-DNA by probing the propensity of this photoactive pyrimidine analogue to induce a Dexter-type triplet photosensitization and subsequent DNA damage. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Radio frequency measurements of tunnel couplings and singlet–triplet spin states in Si:P quantum dots

Science.gov (United States)

House, M. G.; Kobayashi, T.; Weber, B.; Hile, S. J.; Watson, T. F.; van der Heijden, J.; Rogge, S.; Simmons, M. Y.

2015-01-01

Spin states of the electrons and nuclei of phosphorus donors in silicon are strong candidates for quantum information processing applications given their excellent coherence times. Designing a scalable donor-based quantum computer will require both knowledge of the relationship between device geometry and electron tunnel couplings, and a spin readout strategy that uses minimal physical space in the device. Here we use radio frequency reflectometry to measure singlet–triplet states of a few-donor Si:P double quantum dot and demonstrate that the exchange energy can be tuned by at least two orders of magnitude, from 20 μeV to 8 meV. We measure dot–lead tunnel rates by analysis of the reflected signal and show that they change from 100 MHz to 22 GHz as the number of electrons on a quantum dot is increased from 1 to 4. These techniques present an approach for characterizing, operating and engineering scalable qubit devices based on donors in silicon. PMID:26548556

Up-Conversion Intersystem Crossing Rates in Organic Emitters for Thermally Activated Delayed Fluorescence: Impact of the Nature of Singlet vs Triplet Excited States

KAUST Repository

Samanta, Pralok Kumar

2017-02-28

The rates for up-conversion intersystem crossing (UISC) from the T1 state to the S1 state are calculated for a series of organic emitters with an emphasis on thermally activated delayed fluorescence (TADF) materials. Both the spin-orbit coupling and the energy difference between the S1 and T1 states (ΔEST) are evaluated, at the density functional theory (DFT) and time-dependent DFT levels. The calculated UISC rates and ΔEST values are found to be in good agreement with available experimental data. Our results underline that small ΔEST values and sizable spin-orbit coupling matrix elements have to be simultaneously realized in order to facilitate UISC and ultimately TADF. Importantly, the spatial separation of the highest occupied and lowest unoccupied molecular orbitals of the emitter, a widely accepted strategy for the design of TADF molecules, does not necessarily lead to a sufficient reduction in ΔEST; in fact, either a significant charge-transfer (CT) contribution to the T1 state or a minimal energy difference between the local-excitation and charge-transfer triplet states is required to achieve a small ΔEST. Also, having S1 and T1 states of a different nature is found to strongly enhance spin-orbit coupling, which is consistent with the El-Sayed rule for ISC rates. Overall, our results indicate that having either similar energies for the local-excitation and charge-transfer triplet states or the right balance between a substantial CT contribution to T1 and somewhat different natures of the S1 and T1 states, paves the way toward UISC enhancement and thus TADF efficiency improvement.

Even-parity spin-triplet pairing by purely repulsive interactions for orbitally degenerate correlated fermions

International Nuclear Information System (INIS)

Zegrodnik, M; Bünemann, J; Spałek, J

2014-01-01

We demonstrate the stability of the spin-triplet paired s-wave (with an admixture of extended s-wave) state for the limit of purely repulsive interactions in a degenerate two-band Hubbard model of correlated fermions. The repulsive interactions limit represents an essential extension of our previous analysis (2013 New J. Phys. 15 073050), regarded here as I. We also show that near the half-filling the considered type of superconductivity can coexist with antiferromagnetism. The calculations have been carried out with the use of the so-called statistically consistent Gutzwiller approximation (SGA) for the case of a square lattice. We suggest that the electron correlations in conjunction with the Hund's rule exchange play the crucial role in stabilizing the real-space spin-triplet superconducting state. A sizable hybridization of the bands suppresses the homogeneous paired state. (paper)

MTGAN: Speaker Verification through Multitasking Triplet Generative Adversarial Networks

OpenAIRE

Ding, Wenhao; He, Liang

2018-01-01

In this paper, we propose an enhanced triplet method that improves the encoding process of embeddings by jointly utilizing generative adversarial mechanism and multitasking optimization. We extend our triplet encoder with Generative Adversarial Networks (GANs) and softmax loss function. GAN is introduced for increasing the generality and diversity of samples, while softmax is for reinforcing features about speakers. For simplification, we term our method Multitasking Triplet Generative Advers...

'Blueberry' Triplets Born in Rock

Science.gov (United States)

2004-01-01

This microscopic image, taken at the outcrop region dubbed 'Berry Bowl' near the Mars Exploration Rover Opportunity's landing site, shows the sphere-like grains or 'blueberries' that fill Berry Bowl. Of particular interest is the blueberry triplet, which indicates that these geologic features grew in pre-existing wet sediments. Other sphere-like grains that form in the air, such as impact spherules or ejected volcanic material called lapilli, are unlikely to fuse along a line and form triplets. This image was taken by the rover's microscopic imager on the 46th martian day, or sol, of its mission.

Structure-dependent photophysical properties of singlet and triplet metal-to-ligand charge transfer states in copper(I) bis(diimine) compounds.

Science.gov (United States)

Siddique, Zainul Abedin; Yamamoto, Yuichi; Ohno, Takeshi; Nozaki, Koichi

2003-10-06

The photophysical properties of singlet and triplet metal-to-ligand charge transfer (MLCT) states of [Cu(I)(diimine)(2)](+), where diimine is 2,9-dimethyl-1,10-phenanthroline (dmphen), 2,9-dibutyl-1,10-phenanthroline (dbphen), or 6,6'-dimethyl-2,2'-bipyridine (dmbpy), were studied. On 400 nm laser excitation of [Cu(dmphen)(2)](+) in CH(2)Cl(2) solution, prompt (1)MLCT fluorescence with a quantum yield of (2.8 +/- 0.8) x 10(-5) was observed using a picosecond time-correlated single photon counting technique. The quantum yield was dependent on the excitation wavelength, suggesting that relaxation of the Franck-Condon state to the lowest (1)MLCT competes with rapid intersystem crossing (ISC). The fluorescence lifetime of the copper(I) compound was 13-16 ps, unexpectedly long despite a large spin-orbit coupling constant of 3d electrons in copper (829 cm(-1) ). Quantum chemical calculations using a density functional theory revealed that the structure of the lowest (1)MLCT in [Cu(dmphen)(2)](+) (1(1)B(1)) was flattened due to the Jahn-Teller effect in 3d(9) electronic configuration, and the dihedral angle between the two phenanthroline planes (dha) was about 75 degrees with the dha around 90 degrees in the ground state. Intramolecular reorganization energy for the radiative transition of 1(1)B(1) was calculated as 2.1 x 10(3) cm(-1), which is responsible for the large Stokes shift of the fluorescence observed (5.4 x 10(3) cm(-1)). To understand the sluggishness of the intersystem crossing (ISC) of (1)MLCT of the copper(I) compounds, the strength of the spin-orbit interaction between the lowest (1)MLCT (1(1)B(1)) and all (3)MLCT states was calculated. The ISC channels induced by strong spin-orbit interactions (ca. 300 cm(-1)) between the metal-centered HOMO and HOMO - 1 were shown to be energetically unfavorable in the copper(I) compounds because the flattening distortion caused large splitting (6.9 x 10(3) cm(-1)) between these orbitals. The possible ISC is therefore

Classical many-particle systems with unique disordered ground states

Science.gov (United States)

Zhang, G.; Stillinger, F. H.; Torquato, S.

2017-10-01

Classical ground states (global energy-minimizing configurations) of many-particle systems are typically unique crystalline structures, implying zero enumeration entropy of distinct patterns (aside from trivial symmetry operations). By contrast, the few previously known disordered classical ground states of many-particle systems are all high-entropy (highly degenerate) states. Here we show computationally that our recently proposed "perfect-glass" many-particle model [Sci. Rep. 6, 36963 (2016), 10.1038/srep36963] possesses disordered classical ground states with a zero entropy: a highly counterintuitive situation . For all of the system sizes, parameters, and space dimensions that we have numerically investigated, the disordered ground states are unique such that they can always be superposed onto each other or their mirror image. At low energies, the density of states obtained from simulations matches those calculated from the harmonic approximation near a single ground state, further confirming ground-state uniqueness. Our discovery provides singular examples in which entropy and disorder are at odds with one another. The zero-entropy ground states provide a unique perspective on the celebrated Kauzmann-entropy crisis in which the extrapolated entropy of a supercooled liquid drops below that of the crystal. We expect that our disordered unique patterns to be of value in fields beyond glass physics, including applications in cryptography as pseudorandom functions with tunable computational complexity.

Cavity optomechanics -- beyond the ground state

Science.gov (United States)

Meystre, Pierre

2011-05-01

The coupling of coherent optical systems to micromechanical devices, combined with breakthroughs in nanofabrication and in ultracold science, has opened up the exciting new field of cavity optomechanics. Cooling of the vibrational motion of a broad range on oscillating cantilevers and mirrors near their ground state has been demonstrated, and the ground state of at least one such system has now been reached. Cavity optomechanics offers much promise in addressing fundamental physics questions and in applications such as the detection of feeble forces and fields, or the coherent control of AMO systems and of nanoscale electromechanical devices. However, these applications require taking cavity optomechanics ``beyond the ground state.'' This includes the generation and detection of squeezed and other non-classical states, the transfer of squeezing between electromagnetic fields and motional quadratures, and the development of measurement schemes for the characterization of nanomechanical structures. The talk will present recent ``beyond ground state'' developments in cavity optomechanics. We will show how the magnetic coupling between a mechanical membrane and a BEC - or between a mechanical tuning fork and a nanoscale cantilever - permits to control and monitor the center-of-mass position of the mechanical system, and will comment on the measurement back-action on the membrane motion. We will also discuss of state transfer between optical and microwave fields and micromechanical devices. Work done in collaboration with Dan Goldbaum, Greg Phelps, Keith Schwab, Swati Singh, Steve Steinke, Mehmet Tesgin, and Mukund Vengallatore and supported by ARO, DARPA, NSF, and ONR.

BVRI SURFACE PHOTOMETRY OF ISOLATED GALAXY TRIPLETS

International Nuclear Information System (INIS)

Hernandez-Toledo, H. M.; Mendez-Hernandez, H.; Aceves, H.; OlguIn, L.

2011-01-01

Optical broadband BVRI observations of 54 galaxies selected from the Catalog of Isolated Triplets of Galaxies in the Northern Hemisphere have been carried out at San Pedro Martir National Observatory to evaluate their photometric and morphological properties. We complement our analysis with Two-Micron All Sky Survey (2MASS) and Sloan Digital Sky Survey (SDSS) images and look for signatures likely related to interactions/mergers. We report apparent/absolute BVRI magnitudes and colors for the 54 galaxies. The membership of these galaxies is re-evaluated by imposing a reasonable condition of concordant redshifts upon the original selection criteria, rendering a final sample of 34 galaxies in 13 triplets, 12 galaxies in close pairs, and 8 galaxy outliers. The triplets are spiral-dominated systems in different dynamical stages from loosely interacting to almost merged objects. The incidence fraction of features likely associated with interactions is ∼56%, similar to those found in northern and southern compact groups. The average fraction of bars is 35% with a mean value of maximum bar ellipticity ε max ∼ 0.4. Bars are hosted in the late-type triplet spirals, almost twice more than in early-type spirals. The global fraction of rings is 20%, all in the late-type components. The overdensity of triplets with respect to the background and their current dynamical status, as devised from our estimate of their dynamical parameters, namely the harmonic radius R H , velocity dispersion σ, dimensionless crossing time H 0 τ c , and virial mass M V , appear to be sufficient to favor galaxy transformations similar to those seen in dense groups and clusters. By contrast, the lower fraction of bonafide ellipticals and the relatively higher fraction of late-type spirals make these triplets essentially different from the Hickson Compact Groups and more representative of the field. A modest 1.6 enhancement factor in the optical luminosity of the late-type triplet components

On the ground state of Yang-Mills theory

OpenAIRE

Bakry, Ahmed S.; Leinweber, Derek B.; Williams, Anthony G.

2011-01-01

We investigate the overlap of the ground state meson potential with sets of mesonic-trial wave functions corresponding to different gluonic distributions. We probe the transverse structure of the flux tube through the creation of non-uniform smearing profiles for the string of glue connecting two color sources in Wilson loop operator. The non-uniformly UV-regulated flux-tube operators are found to optimize the overlap with the ground state and display interesting features in the ground state ...

On the ground state of Yang-Mills theory

Science.gov (United States)

Bakry, Ahmed S.; Leinweber, Derek B.; Williams, Anthony G.

2011-08-01

We investigate the overlap of the ground state meson potential with sets of mesonic-trial wave functions corresponding to different gluonic distributions. We probe the transverse structure of the flux tube through the creation of non-uniform smearing profiles for the string of glue connecting two color sources in Wilson loop operator. The non-uniformly UV-regulated flux-tube operators are found to optimize the overlap with the ground state and display interesting features in the ground state overlap.

Impact of Dielectric Constant on the Singlet-Triplet Gap in Thermally Activated Delayed Fluorescence (TADF) Materials

KAUST Repository

Sun, Haitao

2017-04-28

Thermally activated delayed fluorescence (TADF) relies on the presence of a very small energy gap, ΔEST, between the lowest singlet and triplet excited states. ΔEST is thus a key factor in the molecular design of more efficient materials. However, its accurate theoretical estimation remains challenging, especially in the solid state due to the influence of polarization effects. We have quantitatively studied ΔEST as a function of dielectric constant, ε, for four representative organic molecules using the methodology we recently proposed at the Tamm-Dancoff approximation ωB97X level of theory, where the range-separation parameter ω is optimized with the polarizable continuum model. The results are found to be in very good agreement with experimental data. Importantly, the polarization effects can lead to a marked reduction in the ΔEST value, which is favorable for TADF applications. This ΔEST decrease in the solid state is related to the hybrid characters of the lowest singlet and triplet excited states, whose dominant contribution switches to charge-transfer-like with increasing ε. The present work provides a theoretical understanding on the influence of polarization effect on the singlet-triplet gap and confirms our methodology to be a reliable tool for the prediction and development of novel TADF materials.

Spin filtering neutrons with a proton target dynamically polarized using photo-excited triplet states

International Nuclear Information System (INIS)

Haag, M.; Brandt, B. van den; Eichhorn, T.R.; Hautle, P.; Wenckebach, W.Th.

2012-01-01

In a test of principle a neutron spin filter has been built, which is based on dynamic nuclear polarization (DNP) using photo-excited triplet states. This DNP method has advantages over classical concepts as the requirements for cryogenic equipment and magnets are much relaxed: the spin filter is operated in a field of 0.3 T at a temperature of about 100 K and has performed reliably over periods of several weeks. The neutron beam was also used to analyze the polarization of the target employed as a spin filter. We obtained an independent measurement of the proton spin polarization of ∼0.13 in good agreement with the value determined with NMR. Moreover, the neutron beam was used to measure the proton spin polarization as a function of position in the naphthalene sample. The polarization was found to be homogeneous, even at low laser power, in contradiction to existing models describing the photo-excitation process.

Singlet-triplet splittings from the virial theorem and single-particle excitation energies

Science.gov (United States)

Becke, Axel D.

2018-01-01

The zeroth-order (uncorrelated) singlet-triplet energy difference in single-particle excited configurations is 2Kif, where Kif is the Coulomb self-energy of the product of the transition orbitals. Here we present a non-empirical, virial-theorem argument that the correlated singlet-triplet energy difference should be half of this, namely, Kif. This incredibly simple result gives vertical HOMO-LUMO excitation energies in small-molecule benchmarks as good as the popular TD-B3LYP time-dependent approach to excited states. For linear acenes and nonlinear polycyclic aromatic hydrocarbons, the performance is significantly better than TD-B3LYP. In addition to the virial theorem, the derivation borrows intuitive pair-density concepts from density-functional theory.

Influence of relaxation processes in polymers on energy transfer by triplet levels

International Nuclear Information System (INIS)

Ibraev, N.Kh.; Zhunusbekov, A.M.

1996-01-01

Temperature influence on triplet-triplet (T-T) energy transfer between molecules of eosin and 3,4-benzopyrene is studied. Polyvenylbuteryl films have been used in capacity of polymer matrix. Calculation has being carried out on spectral-kinetic unit. It is revealed, that 3,4-benzopyrene triplets have been formed in polymer matrix after end of T-T energy transfer. These triplets join in a reaction of mixed triplet-triplet annihilation with non-blow out triplets of eosin and its sensitize slowed fluorescence (SF) of donor. This explains non-exponent character of eosin's dumping kinetics. Non-linear dependence of SF output ration to eosin phosphorescence output under presence of 3,4-benzopyrene molecules in film indicates on process of mixed annihilation. Fractal character of SF donor and acceptor has been evidenced about microscopical distribution of phosphor in polymer. 13 refs., 5 figs

A novel frequency domain fluorescence technique for determination of triplet decay times

NARCIS (Netherlands)

Sterenborg, H. J.; Janson, M. E.; van Gemert, M. J.

1999-01-01

Frequency domain fluorescence measurement using two diode lasers with amplitude modulation in the kHz range yields a signal component at the sum frequency. This intermodulation phenomenon was observed in an aqueous solution of haematoporphyrin (HP) and could be related to triplet state population

Analysis of generic insertions made of two symmetric triplets

CERN Document Server

D'Amico, T E

1998-01-01

This paper reports on the study undertaken to explore the capabilities of a symmetric triplet to achieve the optics constraints required by the inner triplet of an insertion and more generally of a co mplete insertion made of two symmetric triplets to match a double focus to a FODO lattice. It is based on analytical treatment formulating a number of constraints equal to the parameters available. Th is thorough and systematic analysis made it possible to establish for an inner triplet as well as for a complete insertion the existence of solutions and to explicitly find out all the solutions, with out resorting to unguided numerical searches. As a by-product, a lattice transformer, made of a single triplet, that matches two different FODO cells has been singled out and studied in details. The r esults should be profitable in a number of cases. Here, the method is applied to an insertion of the type of an experimental LHC insertion in order to investigate its domain of validity and tunability .

Ground state searches in fcc intermetallics

International Nuclear Information System (INIS)

Wolverton, C.; de Fontaine, D.; Ceder, G.; Dreysse, H.

1991-12-01

A cluster expansion is used to predict the fcc ground states, i.e., the stable phases at zero Kelvin as a function of composition, for alloy systems. The intermetallic structures are not assumed, but derived regorously by minimizing the configurational energy subject to linear constraints. This ground state search includes pair and multiplet interactions which spatially extend to fourth nearest neighbor. A large number of these concentration-independent interactions are computed by the method of direct configurational averaging using a linearized-muffin-tin orbital Hamiltonian cast into tight binding form (TB-LMTO). The interactions, derived without the use of any adjustable or experimentally obtained parameters, are compared to those calculated via the generalized perturbation method extention of the coherent potential approximation within the context of a KKR Hamiltonian (KKR-CPA-GPM). Agreement with the KKR-CPA-GPM results is quite excellent, as is the comparison of the ground state results with the fcc-based portions of the experimentally-determined phase diagrams under consideration

Higher-Spin Triplet Fields and String Theory

Directory of Open Access Journals (Sweden)

D. Sorokin

2010-01-01

Full Text Available We review basic properties of reducible higher-spin multiplets, called triplets, and demonstrate how they naturally appear as part of the spectrum of String Field Theory in the tensionless limit. We show how in the frame-like formulation the triplet fields are endowed with the geometrical meaning of being components of higher-spin vielbeins and connections and present actions describing their free dynamics.

Mixed Inert scalar triplet dark matter, radiative neutrino masses and leptogenesis

Directory of Open Access Journals (Sweden)

Wen-Bin Lu

2017-11-01

Full Text Available The neutral component of an inert scalar multiplet with hypercharge can provide a stable dark matter particle when its real and imaginary parts have a splitting mass spectrum. Otherwise, a tree-level dark-matter-nucleon scattering mediated by the Z boson will be much above the experimental limit. In this paper we focus on a mixed inert scalar triplet dark matter scenario where a complex scalar triplet with hypercharge can mix with another real scalar triplet without hypercharge through their renormalizable coupling to the standard model Higgs doublet. We consider three specified cases that carry most of the relevant features of the full parameter space: (i the neutral component of the real triplet dominates the dark matter particle, (ii the neutral component of the complex triplet dominates the dark matter particle; and (iii the neutral components of the real and complex triplets equally constitute the dark matter particle. Subject to the dark matter relic abundance and direct detection constraint, we perform a systematic study on the allowed parameter space with particular emphasis on the interplay among triplet-doublet terms and gauge interactions. In the presence of these mixed inert scalar triplets, some heavy Dirac fermions composed of inert fermion doublets can be utilized to generate a tiny Majorana neutrino mass term at one-loop level and realize a successful leptogenesis for explaining the cosmic baryon asymmetry.

Spectrally tunable mollow triplet emission from a coherently excited quantum dot in a microcavity

DEFF Research Database (Denmark)

Ulrich, Sven M.; Ates, Serkan; Reitzenstein, Stephan

2010-01-01

Resonance fluorescence of excitonic s-shell emission from a coherently pumped single InGaAs/GaAs quantum dot inside a micropillar cavity has been investigated in dependence on optical pump power and laser detuning, respectively. For strong purely resonant excitation, Mollow triplet spectra with l...... with large Rabi splittings of j~­j » 60¹eV have been observed. Laser detuning-dependent series revealed the pronounced asymmetry of the emission triplet as predicted by theory. From our data, an electrical dipole moment of ¹ » 17:8§0:5 Debye could be derived for the excitonic state....

sl(2)-1/2 and the triplet model

International Nuclear Information System (INIS)

Ridout, David

2010-01-01

Conformal field theories with sl(2) -1/2 symmetry are studied with a view to investigating logarithmic structures. Applying the parafermionic coset construction to the non-logarithmic theory, a part of the structure of the triplet model is uncovered. In particular, the coset theory is shown to admit the triplet W-algebra as a chiral algebra. This motivates the introduction of an augmented sl(2) -1/2 -theory for which the corresponding coset theory is precisely the triplet model. This augmentation is envisaged to lead to a precise characterisation of the 'logarithmic lift' of the non-logarithmic sl(2) -1/2 -theory that has been proposed by Lesage et al.

Singlet Ground State Magnetism:

DEFF Research Database (Denmark)

Loidl, A.; Knorr, K.; Kjems, Jørgen

1979-01-01

The magneticGamma 1 –Gamma 4 exciton of the singlet ground state system TbP has been studied by inelastic neutron scattering above the antiferromagnetic ordering temperature. Considerable dispersion and a pronounced splitting was found in the [100] and [110] directions. Both the band width...

An isotope dependent study of acetone in its lowest excited triplet state

International Nuclear Information System (INIS)

Gehrtz, M.; Brauchle, C.; Voitlaender, J.

1984-01-01

The lowest excited triplet state T 1 of acetone-h 6 and acetone-d 6 was investigated with a pulsed dye laser equipped ODMR spectrometer. Acetone is found to be bent in T 1 and the out-of-plane distortion angle is estimated to be approx.= 38 0 . The observed zero-field splitting (ZFS) is surprisingly small. Both the spin-spin and the spin-orbit (SO) contribution to the ZFS are evaluated. The SO tensor contribution is calculated from a correlation between the deuterium effects on the ZFS parameters and the population rates. The sub-level selective kinetics of the acetone T 1 is largely determined by the mixing of the x- and z-level characteristics owing to magnetic axis rotation caused by the excited state out-of-plane distortion. Considerable deuterium effects are observed on the kinetic data and on the microwave transition frequencies. In all cases the spin-specific isotope effects (due to the promoting modes) and the global effects (due to the Franck-Condon factors) are specified. For the population rates and the SO contribution to ZFS, the inverse global isotope effects (deuterium factor > 1) was found for the first time. Based on the isotope dependence of the rates, the mechanisms of (vibrationally induced) SO coupling in acetone are discussed. It is concluded that non-adiabatic contributions have to be taken into account for the smallest population rate only, but that otherwise the adiabatic SO coupling mechanisms by far dominates in the acetone photophysics. (author)

Detection of Multiconfigurational States of Hydrogen-Passivated Silicene Nanoclusters.

Science.gov (United States)

Pablo-Pedro, Ricardo; Lopez-Rios, Hector; Fomine, Serguei; Dresselhaus, Mildred S

2017-02-02

Utilizing density functional theory (DFT) and a complete active space self-consistent field (CASSCF) approach,we study the electronic properties of rectangular silicene nano clusters with hydrogen passivated edges denoted by H-SiNCs (n z ,n a ), with n z and n a representing the zigzag and armchair directions, respectively. The results show that in the n z direction, the H-SiNCs prefer to be in a singlet (S = 0) ground state for n z > n a . However, a transition from a singlet (S = 0) to a triplet (S = 1) ground state is revealed for n a > n z . Through the calculated Raman spectrum, the S = 0 and S = 1 ground states can be observed by the E 2g (G) and A (D) Raman modes. Furthermore, H-SiNC clusters are shown to have HOMO-LUMO (HL) energy gaps, which decrease as a function of n a and n z for S = 0 and S = 1 states. The H-SiNC with a S = 1 ground state can be potentially used for silicene-based spintronic devices.

Detection of Multiconfigurational States of Hydrogen-Passivated Silicene Nanoclusters

KAUST Repository

Pablo-Pedro, Ricardo; Lopez-Rios, Hector; Fomine, Serguei; Dresselhaus, Mildred S.

2017-01-01

Utilizing density functional theory (DFT) and a complete active space self-consistent field (CASSCF) approach,we study the electronic properties of rectangular silicene nano clusters with hydrogen passivated edges denoted by H-SiNCs (nz,na), with nz and na representing the zigzag and armchair directions, respectively. The results show that in the nz direction, the H-SiNCs prefer to be in a singlet (S = 0) ground state for nz > na. However, a transition from a singlet (S = 0) to a triplet (S = 1) ground state is revealed for na > nz. Through the calculated Raman spectrum, the S = 0 and S = 1 ground states can be observed by the E2g (G) and A (D) Raman modes. Furthermore, H-SiNC clusters are shown to have HOMO–LUMO (HL) energy gaps, which decrease as a function of na and nz for S = 0 and S = 1 states. The H-SiNC with a S = 1 ground state can be potentially used for silicene-based spintronic devices.

Detection of Multiconfigurational States of Hydrogen-Passivated Silicene Nanoclusters

KAUST Repository

Pablo-Pedro, Ricardo

2017-01-16

Utilizing density functional theory (DFT) and a complete active space self-consistent field (CASSCF) approach,we study the electronic properties of rectangular silicene nano clusters with hydrogen passivated edges denoted by H-SiNCs (nz,na), with nz and na representing the zigzag and armchair directions, respectively. The results show that in the nz direction, the H-SiNCs prefer to be in a singlet (S = 0) ground state for nz > na. However, a transition from a singlet (S = 0) to a triplet (S = 1) ground state is revealed for na > nz. Through the calculated Raman spectrum, the S = 0 and S = 1 ground states can be observed by the E2g (G) and A (D) Raman modes. Furthermore, H-SiNC clusters are shown to have HOMO–LUMO (HL) energy gaps, which decrease as a function of na and nz for S = 0 and S = 1 states. The H-SiNC with a S = 1 ground state can be potentially used for silicene-based spintronic devices.

Dark Matter from the Supersymmetric Custodial Triplet Model

CERN Document Server

Delgado, Antonio; Ostdiek, Bryan; Quiros, Mariano

2015-01-01

The Supersymmetric Custodial Triplet Model (SCTM) adds to the particle content of the MSSM three $SU(2)_L$ triplet chiral superfields with hypercharge $Y=(0,\\pm1)$. At the superpotential level the model respects a global $SU(2)_L \\otimes SU(2)_R$ symmetry only broken by the Yukawa interactions. The pattern of vacuum expectation values of the neutral doublet and triplet scalar fields depends on the symmetry pattern of the Higgs soft breaking masses. We study the cases where this symmetry is maintained in the Higgs sector, and when it is broken only by the two doublets attaining different vacuum expectation values. In the former case, the symmetry is spontaneously broken down to the vectorial subgroup $SU(2)_V$ and the $\\rho$ parameter is protected by the custodial symmetry. However in both situations the $\\rho$ parameter is protected at tree level, allowing for light triplet scalars with large vacuum expectation values. We find that over a large range of parameter space, a light neutralino can supply the corre...

Jahn-Teller distortion in the phosphorescent excited state of three-coordinate Au(I) phosphine complexes.

Science.gov (United States)

Barakat, Khaldoon A; Cundari, Thomas R; Omary, Mohammad A

2003-11-26

DFT calculations were used to optimize the phosphorescent excited state of three-coordinate [Au(PR3)3]+ complexes. The results indicate that the complexes rearrange from their singlet ground-state trigonal planar geometry to a T-shape in the lowest triplet luminescent excited state. The optimized structure of the exciton contradicts the structure predicted based on the AuP bonding properties of the ground-state HOMO and LUMO. The rearrangement to T-shape is a Jahn-Teller distortion because an electron is taken from the degenerate e' (5dxy, 5dx2-y2) orbital upon photoexcitation of the ground-state D3h complex. The calculated UV absorption and visible emission energies are consistent with the experimental data and explain the large Stokes' shifts while such correlations are not possible in optimized models that constrained the exciton to the ground-state trigonal geometry.

Selectively Modulating Triplet Exciton Formation in Host Materials for Highly Efficient Blue Electrophosphorescence.

Science.gov (United States)

Li, Huanhuan; Bi, Ran; Chen, Ting; Yuan, Kai; Chen, Runfeng; Tao, Ye; Zhang, Hongmei; Zheng, Chao; Huang, Wei

2016-03-23

The concept of limiting the triplet exciton formation to fundamentally alleviate triplet-involved quenching effects is introduced to construct host materials for highly efficient and stable blue phosphorescent organic light-emitting diodes (PhOLEDs). The low triplet exciton formation is realized by small triplet exciton formation fraction and rate with high binding energy and high reorganization energy of triplet exciton. Demonstrated in two analogue molecules in conventional donor-acceptor molecule structure for bipolar charge injection and transport with nearly the same frontier orbital energy levels and triplet excited energies, the new concept host material shows significantly suppressed triplet exciton formation in the host to avoid quenching effects, leading to much improved device efficiencies and stabilities. The low-voltage-driving blue PhOLED devices exhibit maximum efficiencies of 43.7 cd A(-1) for current efficiency, 32.7 lm W(-1) for power efficiency, and 20.7% for external quantum efficiency with low roll-off and remarkable relative quenching effect reduction ratio up to 41%. Our fundamental solution for preventing quenching effects of long-lived triplet excitons provides exciting opportunities for fabricating high-performance devices using the advanced host materials with intrinsically small triplet exciton formation cross section.

Exploring Higgs triplet models via vector boson scattering at the LHC

International Nuclear Information System (INIS)

Godfrey, Stephen; Moats, Ken

2010-01-01

We present the results of a study of Higgs triplet boson production arising in the littlest Higgs, left-right symmetric, and Georgi-Machacek models in the W ± W ± , W ± Z, W + W - , and ZZ channels at the LHC. We focus on the ''gold-plated'' purely leptonic decay modes and consider the irreducible electroweak, QCD, and t-quark backgrounds, applying a combination of forward-jet tagging, central-jet vetoing, and stringent leptonic cuts to suppress the backgrounds. We find that, given the constraints on the triplet vacuum expectation value (vev), considerable luminosity is required to observe Higgs triplet bosons in vector boson scattering. Observing a Higgs triplet at the LHC is most promising in the Georgi-Machacek model due to a weaker constraint on the triplet vev. In this model, we find that a Higgs triplet boson with a mass of 1.0(1.5) TeV can be observed at the LHC with an integrated luminosity as low as 41(119) fb -1 in the W ± W ± channel and as low as 171(474) fb -1 in the W ± Z channel. Observation of Higgs triplet bosons in these channels would help identify the underlying theory.

66Ga ground state β spectrum

DEFF Research Database (Denmark)

Severin, Gregory; Knutson, L. D.; Voytas, P. A.

2014-01-01

The ground state branch of the β decay of 66Ga is an allowed Fermi (0+ → 0+) transition with a relatively high f t value. The large f t and the isospin-forbidden nature of the transition indicates that the shape of the β spectrum of this branch may be sensitive to higher order contributions...... to the decay. Two previous measurements of the shape have revealed deviations from an allowed spectrum but disagree about whether the shape factor has a positive or negative slope. As a test of a new iron-free superconducting β spectrometer, we have measured the shape of the ground state branch of the 66Ga β...... spectrum above a positron energy of 1.9 MeV. The spectrum is consistent with an allowed shape, with the slope of the shape factor being zero to within ±3 × 10−3 per MeV. We have also determined the endpoint energy for the ground state branch to be 4.1535 ± 0.0003 (stat.) ±0.0007 (syst.) MeV, in good...

Interplanetary medium and geomagnetic activity after compact flare triplets 1966-1981

International Nuclear Information System (INIS)

Ivanov, K.G.; Mikerina, N.V.; Pavlov, P.P.

1986-01-01

The interplanetary medium state and geomagnetic activity when the Earth is getting into this or that interplanetary disturbance zone after flare triplets, i.e. trains of three solar flares out of an active zone, are considered. There are the following conditionally differentiated zones in the interplanetary disturbance configuration: a forbidden (F), a perturbed (P) and a normal (N) zones of interplanetary disturbance. The interplanetary medium disturbances and geomagnetic activity after trains of three flares of class 2 and higher out of one of active zones depend on the following factors: the magnetic axis orientation of a bipolar group of active zone spots appeared after flares, time interval between the first and second flares in the train, flare intensity. The conditions of maximum disturbance occurrence pointed out. The interplanetary and geomagnetic disturbance intensity in the N zone is higher than that of the F and P zones (i.e. in the proximity of the great circle planes passing through the flares parallel with tha active zone magnetic axes), and it is higher after quasicompact rather than after compact triplets (i.e. it considerably grows when passing over the critical value of the time interval betwenn the first and second triplet flares, τ 12 =16 h)

Effects of ligand substitution on the excited state dynamics of the Ru(dcbpy)(CO) 2I 2 complex

Science.gov (United States)

Lehtovuori, Viivi; Kallioinen, Jani; Myllyperkiö, Pasi; Haukka, Matti; Korppi-Tommola, Jouko

2003-11-01

Spectroscopic evidence suggest [PCCP 3 (2001) 1992] that illumination with visible light of the [ trans-I-Ru(dcbpy)(CO) 2I 2] (dcbpy= 4,4 '-dicarboxy-2,2 '-bipyridine) complex in solution induces dissociation of a CO group followed by reorganization of the ligands and attachment of a solvent molecule. In the present study, we report results on excited state dynamics of this ruthenium complex and its photoproduct. Femtosecond transient absorption measurements reveal dominance of excited state absorption of the reactant and the photoproduct [ cis-I-Ru(dcbpy)(CO)(Sol)I 2] (Sol=ethanol or acetonitrile) in the visible spectral region. The time-resolved measurements for the reactant at 77 K indicate interligand charge transfer from mixed Ru-I states to empty dcbpy orbitals. For the photoproduct, no such transfer was observed. In both complexes recovery from the lowest energy excited triplet state to the ground state occurs via two channels: radiative relaxation and a parallel barrier controlled non-radiative relaxation. The barrier is much higher in the reactant (about 850 cm -1) than in the product. A combination of DFT and ZINDO/CI calculations was used to estimate excited singlet and triplet spectra of the reactant and the product molecules. Calculated singlet-triplet difference spectra qualitatively match the observed transient spectra 500 fs after excitation supporting the idea that observed excited state relaxation occurs from the triplet states in both complexes.

Effects of ligand substitution on the excited state dynamics of the Ru(dcbpy)(CO)2I2 complex

International Nuclear Information System (INIS)

Lehtovuori, Viivi; Kallioinen, Jani; Myllyperkioe, Pasi; Haukka, Matti; Korppi-Tommola, Jouko

2003-01-01

Spectroscopic evidence suggest [PCCP 3 (2001) 1992] that illumination with visible light of the [trans-I-Ru(dcbpy)(CO) 2 I 2 ] (dcbpy4,4 ' -dicarboxy-2,2 ' -bipyridine) complex in solution induces dissociation of a CO group followed by reorganization of the ligands and attachment of a solvent molecule. In the present study, we report results on excited state dynamics of this ruthenium complex and its photoproduct. Femtosecond transient absorption measurements reveal dominance of excited state absorption of the reactant and the photoproduct [cis-I-Ru(dcbpy)(CO)(Sol)I 2 ] (Sol=ethanol or acetonitrile) in the visible spectral region. The time-resolved measurements for the reactant at 77 K indicate interligand charge transfer from mixed Ru-I states to empty dcbpy orbitals. For the photoproduct, no such transfer was observed. In both complexes recovery from the lowest energy excited triplet state to the ground state occurs via two channels: radiative relaxation and a parallel barrier controlled non-radiative relaxation. The barrier is much higher in the reactant (about 850 cm -1 ) than in the product. A combination of DFT and ZINDO/CI calculations was used to estimate excited singlet and triplet spectra of the reactant and the product molecules. Calculated singlet-triplet difference spectra qualitatively match the observed transient spectra 500 fs after excitation supporting the idea that observed excited state relaxation occurs from the triplet states in both complexes

Lowest triplet (n, π*) electronic state of acrolein: Determination of structural parameters by cavity ringdown spectroscopy and quantum-chemical methods

Science.gov (United States)

Hlavacek, Nikolaus C.; McAnally, Michael O.; Drucker, Stephen

2013-02-01

The cavity ringdown absorption spectrum of acrolein (propenal, CH2=CH—CH=O) was recorded near 412 nm, under bulk-gas conditions at room temperature and in a free-jet expansion. The measured spectral region includes the 0^0_0 band of the T1(n, π*) ← S0 system. We analyzed the 0^0_0 rotational contour by using the STROTA computer program [R. H. Judge et al., J. Chem. Phys. 103, 5343 (1995)], 10.1063/1.470569, which incorporates an asymmetric rotor Hamiltonian for simulating and fitting singlet-triplet spectra. We used the program to fit T1(n, π*) inertial constants to the room-temperature contour. The determined values (cm-1), with 2σ confidence intervals, are A = 1.662 ± 0.003, B = 0.1485 ± 0.0006, C = 0.1363 ± 0.0004. Linewidth analysis of the jet-cooled spectrum yielded a value of 14 ± 2 ps for the lifetime of isolated acrolein molecules in the T1(n, π*), v = 0 state. We discuss the observed lifetime in the context of previous computational work on acrolein photochemistry. The spectroscopically derived inertial constants for the T1(n, π*) state were used to benchmark a variety of computational methods. One focus was on complete active space methods, such as complete active space self-consistent field (CASSCF) and second-order perturbation theory with a CASSCF reference function (CASPT2), which are applicable to excited states. We also examined the equation-of-motion coupled-cluster and time-dependent density function theory excited-state methods, and finally unrestricted ground-state techniques, including unrestricted density functional theory and unrestricted coupled-cluster theory with single and double and perturbative triple excitations. For each of the above methods, we or others [O. S. Bokareva et al., Int. J. Quantum Chem. 108, 2719 (2008)], 10.1002/qua.21803 used a triple zeta-quality basis set to optimize the T1(n, π*) geometry of acrolein. We find that the multiconfigurational methods provide the best agreement with fitted inertial

Exact ground-state correlation functions of one-dimenisonal strongly correlated electron models with resonating-valence-bond ground state

International Nuclear Information System (INIS)

Yamanaka, Masanori; Honjo, Shinsuke; Kohmoto, Mahito

1996-01-01

We investigate one-dimensional strongly correlated electron models which have the resonating-valence-bond state as the exact ground state. The correlation functions are evaluated exactly using the transfer matrix method for the geometric representations of the valence-bond states. In this method, we only treat matrices with small dimensions. This enables us to give analytical results. It is shown that the correlation functions decay exponentially with distance. The result suggests that there is a finite excitation gap, and that the ground state is insulating. Since the corresponding noninteracting systems may be insulating or metallic, we can say that the gap originates from strong correlation. The persistent currents of the present models are also investigated and found to be exactly vanishing

Effect of Förster-mediated triplet-polaron quenching and triplet-triplet annihilation on the efficiency roll-off of organic light-emitting diodes

Energy Technology Data Exchange (ETDEWEB)

Eersel, H. van [Simbeyond B.V., P.O. Box 513, NL-5600 MB Eindhoven (Netherlands); Bobbert, P. A.; Janssen, R. A. J.; Coehoorn, R., E-mail: r.coehoorn@tue.nl [Department of Applied Physics and Institute for Complex Molecular Systems, Eindhoven University of Technology, P.O. Box 513, NL-5600 MB Eindhoven (Netherlands)

2016-04-28

We report the results of a systematic study of the interplay of triplet-polaron quenching (TPQ) and triplet-triplet annihilation (TTA) on the efficiency roll-off of organic light-emitting diodes (OLEDs) with increasing current density. First, we focus on OLEDs based on the green phosphorescent emitter tris[2-phenylpyridine]iridium(III) (Ir(ppy){sub 3}) and the red phosphorescent dye platinum octaethylporphyrin. It is found that the experimental data can be reproduced using kinetic Monte Carlo (kMC) simulations within which TPQ and TTA are due to a nearest-neighbor (NN) interaction, or due to a more long-range Förster-type process. Furthermore, we find a subtle interplay between TPQ and TTA: decreasing the contribution of one process can increase the contribution of the other process, so that the roll-off is not significantly reduced. Furthermore, we find that just analyzing the shape of the roll-off is insufficient for determining the relative role of TPQ and TTA. Subsequently, we investigate the wider validity of this picture using kMC simulations for idealized but realistic symmetric OLEDs, with an emissive layer containing a small concentration of phosphorescent dye molecules in a matrix material. Whereas for NN-interactions the roll-off can be reduced when the dye molecules act as shallow hole and electron traps, we find that such an approach becomes counterproductive for long-range TTA and TPQ. Developing well-founded OLED design rules will thus require that more quantitative information is available on the rate and detailed mechanism of the TPQ and TTA processes.

Abnormal maternal echocardiographic findings in triplet pregnancies presenting with dyspnoea.

Science.gov (United States)

Elhenicky, Marie; Distelmaier, Klaus; Mailath-Pokorny, Mariella; Worda, Christof; Langer, Martin; Worda, Katharina

2016-03-01

The objective of our study was to evaluate the prevalence of abnormal maternal echocardiographic findings in triplet pregnancies presenting with dyspnoea. Between 2003 and 2013, patients' records of 96 triplet pregnancies at our department were analysed including maternal and fetal outcome, echocardiographic parameters and N-terminal pro-B-type natriuretic peptide (NT-proBNP) levels. After exclusion of triplet pregnancies with fetal demise before 23 + 0 weeks, selective feticide or missing outcome data, the study population consisted of 60 triplet pregnancies. All women with dyspnoea underwent echocardiography and measurement of NT-proBNP. Dyspnoea towards the end of pregnancy was observed in 13.3% (8/60) of all women with triplet pregnancies, and all of these women underwent echocardiography. The prevalence of abnormal echocardiographic findings in women with dyspnoea was 37.5% (3/8) with peripartum cardiomyopathy in one woman. Median serum NT-proBNP was significantly higher in women with abnormal echocardiographic findings compared with those without (1779 ng/ml, range 1045-6076 ng/ml vs 172 ng/ml, range 50-311 ng/ml; p presenting with dyspnoea show a high prevalence of abnormal echocardiographic findings. Since dyspnoea is a common sign in triplet pregnancies and is associated with a high rate of cardiac involvement, echocardiography and evaluation of maternal NT-proBNP could be considered to improve early diagnosis and perinatal management.

Ground-state phases of the spin-1 J1-J2 Heisenberg antiferromagnet on the honeycomb lattice

Science.gov (United States)

Li, P. H. Y.; Bishop, R. F.

2016-06-01

We study the zero-temperature quantum phase diagram of a spin-1 Heisenberg antiferromagnet on the honeycomb lattice with both nearest-neighbor exchange coupling J1>0 and frustrating next-nearest-neighbor coupling J2≡κ J1>0 , using the coupled cluster method implemented to high orders of approximation, and based on model states with different forms of classical magnetic order. For each we calculate directly in the bulk thermodynamic limit both ground-state low-energy parameters (including the energy per spin, magnetic order parameter, spin stiffness coefficient, and zero-field uniform transverse magnetic susceptibility) and their generalized susceptibilities to various forms of valence-bond crystalline (VBC) order, as well as the energy gap to the lowest-lying spin-triplet excitation. In the range 0 κc 2=0.340 (5 ) . Two different paramagnetic phases are found to exist in the intermediate region. Over the range κc1<κ<κci=0.305 (5 ) we find a gapless phase with no discernible magnetic order, which is a strong candidate for being a quantum spin liquid, while over the range κci<κ <κc 2 we find a gapped phase, which is most likely a lattice nematic with staggered dimer VBC order that breaks the lattice rotational symmetry.

Spin-triplet supercurrent in Co-based Josephson junctions

International Nuclear Information System (INIS)

Khasawneh, Mazin A; Khaire, Trupti S; Klose, Carolin; Pratt, William P Jr; Birge, Norman O

2011-01-01

In the past year several groups have reported experimental evidence for spin-triplet supercurrents in Josephson junctions containing strong ferromagnetic materials. In this paper we present several new experimental results that follow up on our previous work. We study Josephson junctions of the form S/X/N/SAF/N/X/S, where S is a superconductor (Nb), N is a normal metal, SAF is a synthetic antiferromagnet of the form Co/Ru/Co and X is an ferromagnetic layer necessary to induce spin-triplet correlations in the structure. Our work is distinguished by the fact that the generation of spin-triplet correlations is tuned by the type and thickness of the X layers. The most important new result reported here is the discovery that a conventional, strong ferromagnetic material, Ni, performs well as the X layer, if it is sufficiently thin. This discovery rules out our earlier hypothesis that out-of-plane magnetocrystalline anisotropy is an important attribute of the X layers. These results suggest that the spin-triplet correlations are most likely induced by noncollinear magnetization between the X layers and adjacent Co layers.

Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator

Energy Technology Data Exchange (ETDEWEB)

Lefrancois, Daniel; Dreuw, Andreas, E-mail: dreuw@uni-heidelberg.de [Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg (Germany); Rehn, Dirk R. [Departments of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping (Sweden)

2016-08-28

For the calculation of adiabatic singlet-triplet gaps (STG) in diradicaloid systems the spin-flip (SF) variant of the algebraic diagrammatic construction (ADC) scheme for the polarization propagator in third order perturbation theory (SF-ADC(3)) has been applied. Due to the methodology of the SF approach the singlet and triplet states are treated on an equal footing since they are part of the same determinant subspace. This leads to a systematically more accurate description of, e.g., diradicaloid systems than with the corresponding non-SF single-reference methods. Furthermore, using analytical excited state gradients at ADC(3) level, geometry optimizations of the singlet and triplet states were performed leading to a fully consistent description of the systems, leading to only small errors in the calculated STGs ranging between 0.6 and 2.4 kcal/mol with respect to experimental references.

DNA partitions into triplets under tension in the presence of organic cations, with sequence evolutionary age predicting the stability of the triplet phase

NARCIS (Netherlands)

Taghavi, Amirhossein; van der Schoot, Paul; Berryman, Joshua T

2017-01-01

Using atomistic simulations, we show the formation of stable triplet structure when particular GC-rich DNA duplexes are extended in solution over a timescale of hundreds of nanoseconds, in the presence of organic salt. We present planar-stacked triplet disproportionated DNA (Σ DNA) as a possible

Codon-triplet context unveils unique features of the Candida albicans protein coding genome

Directory of Open Access Journals (Sweden)

Oliveira José L

2007-11-01

Full Text Available Abstract Background The evolutionary forces that determine the arrangement of synonymous codons within open reading frames and fine tune mRNA translation efficiency are not yet understood. In order to tackle this question we have carried out a large scale study of codon-triplet contexts in 11 fungal species to unravel associations or relationships between codons present at the ribosome A-, P- and E-sites during each decoding cycle. Results Our analysis unveiled high bias within the context of codon-triplets, in particular strong preference for triplets of identical codons. We have also identified a surprisingly large number of codon-triplet combinations that vanished from fungal ORFeomes. Candida albicans exacerbated these features, showed an unbalanced tRNA population for decoding its pool of codons and used near-cognate decoding for a large set of codons, suggesting that unique evolutionary forces shaped the evolution of its ORFeome. Conclusion We have developed bioinformatics tools for large-scale analysis of codon-triplet contexts. These algorithms identified codon-triplets context biases, allowed for large scale comparative codon-triplet analysis, and identified rules governing codon-triplet context. They could also detect alterations to the standard genetic code.

Triplet pregnancies in a southeastern Nigerian Hospital: Before the ...

African Journals Online (AJOL)

of triplet pregnancy of 0.1% or 1 triplet pregnancy in 1051 deliveries. ... The babies had a weight range of 0.6–3.4 kg, with an average weight of 1.73 kg. ... outcome of these pregnancies, especially now that the incidence is bound to increase ...

Triplet Tellurophene-Based Acceptors for Organic Solar Cells.

Science.gov (United States)

Yang, Lei; Gu, Wenxing; Lv, Lei; Chen, Yusheng; Yang, Yufei; Ye, Pan; Wu, Jianfei; Hong, Ling; Peng, Aidong; Huang, Hui

2018-01-22

Triplet materials have been employed to achieve high-performing organic solar cells (OSCs) by extending the exciton lifetime and diffusion distances, while the triplet non-fullerene acceptor materials have never been reported for bulk heterojunction OSCs. Herein, for the first time, three triplet molecular acceptors based on tellurophene with different degrees of ring fusing were designed and synthesized for OSCs. Significantly, these molecules have long exciton lifetime and diffusion lengths, leading to efficient power conversion efficiency (7.52 %), which is the highest value for tellurophene-based OSCs. The influence of the extent of ring fusing on molecular geometry and OSCs performance was investigated to show the power conversion efficiencies (PCEs) continuously increased along with increasing the extent of ring fusing. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Effects of ligand substitution on the excited state dynamics of the Ru(dcbpy)(CO){sub 2}I{sub 2} complex

Energy Technology Data Exchange (ETDEWEB)

Lehtovuori, Viivi; Kallioinen, Jani; Myllyperkioe, Pasi; Haukka, Matti; Korppi-Tommola, Jouko

2003-11-15

Spectroscopic evidence suggest [PCCP 3 (2001) 1992] that illumination with visible light of the [trans-I-Ru(dcbpy)(CO){sub 2}I{sub 2}] (dcbpy4,4{sup '}-dicarboxy-2,2{sup '}-bipyridine) complex in solution induces dissociation of a CO group followed by reorganization of the ligands and attachment of a solvent molecule. In the present study, we report results on excited state dynamics of this ruthenium complex and its photoproduct. Femtosecond transient absorption measurements reveal dominance of excited state absorption of the reactant and the photoproduct [cis-I-Ru(dcbpy)(CO)(Sol)I{sub 2}] (Sol=ethanol or acetonitrile) in the visible spectral region. The time-resolved measurements for the reactant at 77 K indicate interligand charge transfer from mixed Ru-I states to empty dcbpy orbitals. For the photoproduct, no such transfer was observed. In both complexes recovery from the lowest energy excited triplet state to the ground state occurs via two channels: radiative relaxation and a parallel barrier controlled non-radiative relaxation. The barrier is much higher in the reactant (about 850 cm{sup -1}) than in the product. A combination of DFT and ZINDO/CI calculations was used to estimate excited singlet and triplet spectra of the reactant and the product molecules. Calculated singlet-triplet difference spectra qualitatively match the observed transient spectra 500 fs after excitation supporting the idea that observed excited state relaxation occurs from the triplet states in both complexes.

High-speed ground transportation development outside United States

Energy Technology Data Exchange (ETDEWEB)

Eastham, T.R. [Queen`s Univ., Kingston, Ontario (United Kingdom)

1995-09-01

This paper surveys the state of high-speed (in excess of 200 km/h) ground-transportation developments outside the United States. Both high-speed rail and Maglev systems are covered. Many vehicle systems capable of providing intercity service in the speed range 200--500 km/h are or will soon be available. The current state of various technologies, their implementation, and the near-term plans of countries that are most active in high-speed ground transportation development are reported.

Delocalization of Coherent Triplet Excitons in Linear Rigid Rod Conjugated Oligomers.

Science.gov (United States)

Hintze, Christian; Korf, Patrick; Degen, Frank; Schütze, Friederike; Mecking, Stefan; Steiner, Ulrich E; Drescher, Malte

2017-02-02

In this work, the triplet state delocalization in a series of monodisperse oligo(p-phenyleneethynylene)s (OPEs) is studied by pulsed electron paramagnetic resonance (EPR) and pulsed electron nuclear double resonance (ENDOR) determining zero-field splitting, optical spin polarization, and proton hyperfine couplings. Neither the zero-field splitting parameters nor the optical spin polarization change significantly with OPE chain length, in contrast to the hyperfine coupling constants, which showed a systematic decrease with chain length n according to a 2/(1 + n) decay law. The results provide striking evidence for the Frenkel-type nature of the triplet excitons exhibiting full coherent delocalization in the OPEs under investigation with up to five OPE repeat units and with a spin density distribution described by a nodeless particle in the box wave function. The same model is successfully applied to recently published data on π-conjugated porphyrin oligomers.

Structure analysis of photo-induced triplet phenylnitrene using synchrotron radiation

CERN Document Server

Kawano, M; Uekusa, H; Ohashi, Y; Ozawa, Y; Matsubara, K; Imabayashi, H; Mitsumi, M; Toriumi, K

2003-01-01

The crystal structures of [(PhCH sub 2) sub 2 NH sub 2] sup + [m-C sub 6 H sub 4 (N sub 3)-(COO)] sup - before and after UV-irradiation were analyzed at 25 K by using an X-ray vacuum camera set up at the synchrotron laboratory (SPring-8). The C-N (nitrene) bond distance in the triplet state of the photo-induced m-carboxyphenylnitrene is determined to be 1.34(4) A.

Exact many-electron ground states on diamond and triangle Hubbard chains

International Nuclear Information System (INIS)

Gulacsi, Zsolt; Kampf, Arno; Vollhardt, Dieter

2009-01-01

We construct exact ground states of interacting electrons on triangle and diamond Hubbard chains. The construction requires (1) a rewriting of the Hamiltonian into positive semidefinite form, (2) the construction of a many-electron ground state of this Hamiltonian, and (3) the proof of the uniqueness of the ground state. This approach works in any dimension, requires no integrability of the model, and only demands sufficiently many microscopic parameters in the Hamiltonian which have to fulfill certain relations. The scheme is first employed to construct exact ground state for the diamond Hubbard chain in a magnetic field. These ground states are found to exhibit a wide range of properties such as flat-band ferromagnetism and correlation induced metallic, half-metallic or insulating behavior, which can be tuned by changing the magnetic flux, local potentials, or electron density. Detailed proofs of the uniqueness of the ground states are presented. By the same technique exact ground states are constructed for triangle Hubbard chains and a one-dimensional periodic Anderson model with nearest-neighbor hybridization. They permit direct comparison with results obtained by variational techniques for f-electron ferromagnetism due to a flat band in CeRh 3 B 2 . (author)

Hybrid spin and valley quantum computing with singlet-triplet qubits.

Science.gov (United States)

Rohling, Niklas; Russ, Maximilian; Burkard, Guido

2014-10-24

The valley degree of freedom in the electronic band structure of silicon, graphene, and other materials is often considered to be an obstacle for quantum computing (QC) based on electron spins in quantum dots. Here we show that control over the valley state opens new possibilities for quantum information processing. Combining qubits encoded in the singlet-triplet subspace of spin and valley states allows for universal QC using a universal two-qubit gate directly provided by the exchange interaction. We show how spin and valley qubits can be separated in order to allow for single-qubit rotations.

Approximating the ground state of gapped quantum spin systems

Energy Technology Data Exchange (ETDEWEB)

Michalakis, Spyridon [Los Alamos National Laboratory; Hamza, Eman [NON LANL; Nachtergaele, Bruno [NON LANL; Sims, Robert [NON LANL

2009-01-01

We consider quantum spin systems defined on finite sets V equipped with a metric. In typical examples, V is a large, but finite subset of Z{sup d}. For finite range Hamiltonians with uniformly bounded interaction terms and a unique, gapped ground state, we demonstrate a locality property of the corresponding ground state projector. In such systems, this ground state projector can be approximated by the product of observables with quantifiable supports. In fact, given any subset {chi} {contained_in} V the ground state projector can be approximated by the product of two projections, one supported on {chi} and one supported on {chi}{sup c}, and a bounded observable supported on a boundary region in such a way that as the boundary region increases, the approximation becomes better. Such an approximation was useful in proving an area law in one dimension, and this result corresponds to a multi-dimensional analogue.

Excitation of triplet states of hypericin in water mediated by hydrotropic cromolyn sodium salt

Science.gov (United States)

Keša, Peter; Jancura, Daniel; Kudláčová, Júlia; Valušová, Eva; Antalík, Marián

2018-03-01

Hypericin (Hyp) is a hydrophobic pigment found in plants of the genus Hypericum which exhibits low levels of solubility in water. This work shows that the solubility of Hyp can be significantly increased through the addition of cromolyn disodium salt (DSCG). Performed studies using UV-VIS absorption and fluorescence spectroscopies demonstrate that Hyp remains in a predominantly biologically photodynamic active monomeric form in the presence of DSCG at concentrations ranging from 4.6 × 10- 3 to 1.2 × 10- 1 mol·L- 1. The low association constant between Hyp and DSCG (Ka = 71.7 ± 2 M- 1), and the polarity value of 0.3 determined for Hyp in a DSCG-water solution, lead to a suggestion that the monomerization of Hyp in aqueous solution can be explained as a result of the hydrotropic effect of DSCG. This hydrotropic effect is most likely a result of interactions between two relative rigid aromatic rings of DSCG and a delocalized charge on the surface of the Hyp molecule. The triplet-triplet (T-T) electronic transition observed in is Hyp in the presence of DSCG suggests a possible production of reactive oxygen species once Hyp is irradiated with visible light in a DSCG aqueous solution.

Sensitive triplet exciton detection in polyfluorene using Pd-coordinated porphyrin

NARCIS (Netherlands)

Mikhnenko, O.V.; Blom, P.W.M.; Loi, M.A.

2011-01-01

We developed a sensitive spectroscopic method to probe triplet concentration in thin films of polyfluorene (PF) at room temperature. The energy of photoexcited triplet excitons is transferred to the guest metal-organic complex, meso-tetratolylporphyrin-Pd (PdTPP), and detected as phosphorescent

Capturing triplet emission in white organic light emitting devices

Energy Technology Data Exchange (ETDEWEB)

Singh, Jai [Faculty of EHSE, School of Engineering and IT, B-purple-12, Charles Darwin University, Darwin, NT 0909 (Australia)

2011-08-15

The state-of-the art in the white organic light emitting devices (WOLEDs) is reviewed for further developments with a view to enhance the capture of triplet emission. In particular, applying the new exciton-spin-orbit-photon interaction operator as a perturbation, rates of spontaneous emission are calculated in a few phosphorescent materials and compared with experimental results. For iridium based phosphorescent materials the rates agree quite well with the experimental results. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Fast Preparation of Critical Ground States Using Superluminal Fronts

Science.gov (United States)

Agarwal, Kartiek; Bhatt, R. N.; Sondhi, S. L.

2018-05-01

We propose a spatiotemporal quench protocol that allows for the fast preparation of ground states of gapless models with Lorentz invariance. Assuming the system initially resides in the ground state of a corresponding massive model, we show that a superluminally moving "front" that locally quenches the mass, leaves behind it (in space) a state arbitrarily close to the ground state of the gapless model. Importantly, our protocol takes time O (L ) to produce the ground state of a system of size ˜Ld (d spatial dimensions), while a fully adiabatic protocol requires time ˜O (L2) to produce a state with exponential accuracy in L . The physics of the dynamical problem can be understood in terms of relativistic rarefaction of excitations generated by the mass front. We provide proof of concept by solving the proposed quench exactly for a system of free bosons in arbitrary dimensions, and for free fermions in d =1 . We discuss the role of interactions and UV effects on the free-theory idealization, before numerically illustrating the usefulness of the approach via simulations on the quantum Heisenberg spin chain.

Ground state energy of a polaron in a superlattice

International Nuclear Information System (INIS)

Mensah, S.Y.; Allotey, F.K.A.; Nkrumah, G.; Mensah, N.G.

2000-10-01

The ground state energy of a polaron in a superlattice was calculated using the double-time Green functions. The effective mass of the polaron along the planes perpendicular to the superlattice axis was also calculated. The dependence of the ground state energy and the effective mass along the planes perpendicular to the superlattice axis on the electron-phonon coupling constant α and on the superlattice parameters (i.e. the superlattice period d and the bandwidth Δ) were studied. It was observed that if an infinite square well potential is assumed, the ground state energy of the polaron decreases (i.e. becomes more negative) with increasing α and d, but increases with increasing Δ. For small values of α, the polaron ground state energy varies slowly with Δ, becoming approximately constant for large Δ. The effective mass along the planes perpendicular to the superlattice axis was found to be approximately equal to the mass of an electron for all typical values of α, d and Δ. (author)

Trapping cold ground state argon atoms.

Science.gov (United States)

Edmunds, P D; Barker, P F

2014-10-31

We trap cold, ground state argon atoms in a deep optical dipole trap produced by a buildup cavity. The atoms, which are a general source for the sympathetic cooling of molecules, are loaded in the trap by quenching them from a cloud of laser-cooled metastable argon atoms. Although the ground state atoms cannot be directly probed, we detect them by observing the collisional loss of cotrapped metastable argon atoms and determine an elastic cross section. Using a type of parametric loss spectroscopy we also determine the polarizability of the metastable 4s[3/2](2) state to be (7.3±1.1)×10(-39)  C m(2)/V. Finally, Penning and associative losses of metastable atoms in the absence of light assisted collisions, are determined to be (3.3±0.8)×10(-10)  cm(3) s(-1).

Correlated ground state and E2 giant resonance built on it

International Nuclear Information System (INIS)

Tohyama, Mitsuru

1995-01-01

Taking 16 O as an example of realistic nuclei, we demonstrate that a correlated ground state can be obtained as a long time solution of a time-dependent density-matrix formalism (TDDM) when the residual interaction is adiabatically treated. We also study in TDDM the E2 giant resonance of 16 O built on the correlated ground state and compare it with that built on the Hartree-Fock ground state. It is found that a spurious mixing of low frequency components seen in the latter is eliminated by using the correlated ground state. (author)

Maternal and neonatal outcomes in twin and triplet gestations in Western Saudi Arabia

Directory of Open Access Journals (Sweden)

Samera F. AlBasri

2017-06-01

Full Text Available Objectives: Tocompare maternal and neonatal complications in twin and triplet gestations at King Abdulaziz University Hospital, Jeddah, Saudi Arabia. Methods: Retrospective medical records of 165 women with 144 twin and 21 triplet pregnancies from 2004 to 2011 were analyzed. Comparisons were carried out for maternal complications, gestational age at birth, neonatal birth weight, and neonatal intensive care admission. Results: Most common complications were preterm birth (49%, gestational diabetes mellitus (13.3%, and premature rupture of membrane (4.8%. All triplet pregnancies and 42% twin pregnancies terminated in preterm birth. Gestational length was longer (p less than 0.001 in twin births (36.0 ± 3.05 weeks than for triplet births (32 ± 3.81 weeks. Rates for in vitro fertilization, ovulation induction, and cesareans were higher in women with triplets than in those with twins. Neonatal intensive care unit (NICU admission was higher (p less than 0.001 for triplets (76.2% than for twins (23.6%. The mean weight of twins was 2333.83 ± 558.69 grams and triplets was 1553.41 ± 569.73 grams. Hyaline membrane disease, neonatal jaundice, and neonatal sepsis were most common neonatal complications. Conclusion: Neonates from triplet pregnancies were preterm, had low birth weight and needed more often NICU admission in comparison to those from twin pregnancies.

Ground-Water Availability in the United States

Science.gov (United States)

Reilly, Thomas E.; Dennehy, Kevin F.; Alley, William M.; Cunningham, William L.

2008-01-01

Ground water is among the Nation's most important natural resources. It provides half our drinking water and is essential to the vitality of agriculture and industry, as well as to the health of rivers, wetlands, and estuaries throughout the country. Large-scale development of ground-water resources with accompanying declines in ground-water levels and other effects of pumping has led to concerns about the future availability of ground water to meet domestic, agricultural, industrial, and environmental needs. The challenges in determining ground-water availability are many. This report examines what is known about the Nation's ground-water availability and outlines a program of study by the U.S. Geological Survey Ground-Water Resources Program to improve our understanding of ground-water availability in major aquifers across the Nation. The approach is designed to provide useful regional information for State and local agencies who manage ground-water resources, while providing the building blocks for a national assessment. The report is written for a wide audience interested or involved in the management, protection, and sustainable use of the Nation's water resources.

The ground state energy of a classical gas

International Nuclear Information System (INIS)

Conlon, J.G.

1983-01-01

The ground state energy of a classical gas is treated using a probability function for the position of the particles and a potential function. The lower boundary for the energy when the particle number is large is defined as ground state energy. The coulomb gas consisting of positive and negative particles is also treated (fixed and variable density case) the stability of the relativistic system is investigated as well. (H.B.)

Anomalous Ground State of the Electrons in Nano-confined Water

Science.gov (United States)

2016-06-13

Anomalous ground state of the electrons in nano -confined water G. F. Reiter1*, Aniruddha Deb2*, Y. Sakurai3, M. Itou3, V. G. Krishnan4, S. J...electronic ground state of nano -confined water must be responsible for these anomalies but has so far not been investigated. We show here for the first time...using x-ray Compton scattering and a computational model, that the ground state configuration of the valence electrons in a particular nano

Solving satisfiability problems by the ground-state quantum computer

International Nuclear Information System (INIS)

Mao Wenjin

2005-01-01

A quantum algorithm is proposed to solve the satisfiability (SAT) problems by the ground-state quantum computer. The scale of the energy gap of the ground-state quantum computer is analyzed for the 3-bit exact cover problem. The time cost of this algorithm on the general SAT problems is discussed

Calculations of the ground state of 16O

International Nuclear Information System (INIS)

Pieper, S.C.

1989-01-01

One of the central problems in nuclear physics is the description of nuclei as systems of nucleons interacting via realistic potentials. There are two main aspects of this problem: specification of the Hamiltonian, and calculation of the ground states of nuclei with the given interaction. Realistic interactions must contain both two- and three-nucleon potentials and these potentials have a complicated non-central operator structure consisting, for example, of spin, isospin and tensor dependences. This structure results in formidable many-body problems in the computation of the ground states of nuclei. At present, reliable solutions of the Faddeev equations for the A = 3 nuclei with such interactions are routine. Recently, Carlson has made an essentially exact GFMC calculation of the He ground state using just a two-nucleon interaction, and there are reliable variational calculations for more complete potential models. Nuclear matter calculations can also be made with reasonable reliability. However, there have been very few calculations of nuclei with A > 5 using realistic interactions, and none with a modern three-nucleon interaction. In the present paper I present a new technique for variational calculations for such nuclei and apply it to the ground state of 16 O. 15 refs., 2 figs., 3 tabs

Controllable behaviours of rogue wave triplets in the nonautonomous nonlinear and dispersive system

International Nuclear Information System (INIS)

Dai Chaoqing; Tian Qing; Zhu Shiqun

2012-01-01

A similarity transformation connecting the variable coefficient nonlinear Schrödinger equation with the standard nonlinear Schrödinger equation is constructed. The self-similar rogue wave triplet solutions (rational solutions) are analytically obtained for the nonautonomous nonlinear and dispersive system. The controllable behaviours of rogue wave triplets in two typical soliton management systems are discussed. In the exponential dispersion decreasing fibre, three kinds of rogue wave triplets with controllable behaviours are analysed. In the periodic distributed system, the rogue wave triplets recur periodically in the form of a cluster. (paper)

Computational rationalization for the observed ground-state multiplicities of fluorinated acylnitrenes.

Science.gov (United States)

Sherman, Matthew P; Jenks, William S

2014-10-03

Computational methods are used to investigate the mechanism by which fluorination of acetylnitrene reduces the stabilization of the singlet configuration. ΔEST is made more positive (favoring the triplet state) by 1.9, 1.3, and 0.7 kcal/mol by the addition of the first, second, and third fluorine, respectively, at the CR-CC(2,3)/6-311(3df,2p)//B3LYP/6-31G(d,p) level of theory. Smaller effects observed with substitution of β-fluorines in propanoylnitrene derivatives and examination of molecular geometries and orbitals demonstrate that the effect is due to inductive electron withdrawal by the fluorines, rather than hyperconjugation.

Ground state energy fluctuations in the nuclear shell model

International Nuclear Information System (INIS)

Velazquez, Victor; Hirsch, Jorge G.; Frank, Alejandro; Barea, Jose; Zuker, Andres P.

2005-01-01

Statistical fluctuations of the nuclear ground state energies are estimated using shell model calculations in which particles in the valence shells interact through well-defined forces, and are coupled to an upper shell governed by random 2-body interactions. Induced ground-state energy fluctuations are found to be one order of magnitude smaller than those previously associated with chaotic components, in close agreement with independent perturbative estimates based on the spreading widths of excited states

Sirenomelia in a Nigerian triplet: a case report.

Science.gov (United States)

Ugwu, Rosemary O; Eneh, Augusta U; Wonodi, Woroma

2011-09-02

Sirenomelia, also known as mermaid syndrome, is a very rare fatal congenital abnormality in which the legs are fused together, giving them the appearance of a mermaid's tail. It is commonly associated with abnormal kidney development, genital and rectal abnormalities. A handful of cases have been reported in other parts of the world, however, no cases have previously been reported in a Nigerian neonate. To the best of our knowledge, we believe that this is the first case reported from West Africa and in a triplet. A 16-hour-old baby boy, the second of a set of Nigerian triplets, presented to our facility with fusion of the entire lower limbs, imperforate anus, indiscernible genital structures, single umbilical artery and a neural tube defect. His parents were from the Hausa ethnic group and not related. Sirenomelia has not been previously described in a set of triplets, and it is hoped that this report from West Africa will give information about the non-racial predilection of this condition.

Three-dimensional triplet tracking for LHC and future high rate experiments

International Nuclear Information System (INIS)

Schöning, A

2014-01-01

The hit combinatorial problem is a main challenge for track reconstruction and triggering at high rate experiments. At hadron colliders the dominant fraction of hits is due to low momentum tracks for which multiple scattering (MS) effects dominate the hit resolution. MS is also the dominating source for hit confusion and track uncertainties in low energy precision experiments. In all such environments, where MS dominates, track reconstruction and fitting can be largely simplified by using three-dimensional (3D) hit-triplets as provided by pixel detectors. This simplification is possible since track uncertainties are solely determined by MS if high precision spatial information is provided. Fitting of hit-triplets is especially simple for tracking detectors in solenoidal magnetic fields. The over-constrained 3D-triplet method provides a complete set of track parameters and is robust against fake hit combinations. Full tracks can be reconstructed step-wise by connecting hit triplet combinations from different layers, thus heavily reducing the combinatorial problem and accelerating track linking. The triplet method is ideally suited for pixel detectors where hits can be treated as 3D-space points. With the advent of relatively cheap and industrially available CMOS-sensors the construction of highly granular full scale pixel tracking detectors seems to be possible also for experiments at LHC or future high energy (hadron) colliders. In this paper tracking performance studies for full-scale pixel detectors, including their optimisation for 3D-triplet tracking, are presented. The results obtained for different types of tracker geometries and different reconstruction methods are compared. The potential of reducing the number of tracking layers and - along with that - the material budget using this new tracking concept is discussed. The possibility of using 3D-triplet tracking for triggering and fast online reconstruction is highlighted

Convergent modulation of singlet and triplet excited states of phosphine-oxide hosts through the management of molecular structure and functional-group linkages for low-voltage-driven electrophosphorescence.

Science.gov (United States)

Han, Chunmiao; Zhang, Zhensong; Xu, Hui; Xie, Guohua; Li, Jing; Zhao, Yi; Deng, Zhaopeng; Liu, Shiyong; Yan, Pengfei

2013-01-02

The controllable tuning of the excited states in a series of phosphine-oxide hosts (DPExPOCzn) was realized through introducing carbazolyl and diphenylphosphine-oxide (DPPO) moieties to adjust the frontier molecular orbitals, molecular rigidity, and the location of the triplet excited states by suppressing the intramolecular interplay of the combined multi-insulating and meso linkage. On increasing the number of substituents, simultaneous lowering of the first singlet energy levels (S(1)) and raising of the first triplet energy levels (T(1), about 3.0 eV) were achieved. The former change was mainly due to the contribution of the carbazolyl group to the HOMOs and the extended conjugation. The latter change was due to an enhanced molecular rigidity and the shift of the T(1) states from the diphenylether group to the carbazolyl moieties. This kind of convergent modulation of excited states not only facilitates the exothermic energy transfer to the dopants in phosphorescent organic light-emitting diodes (PHOLEDs), but also realizes the fine-tuning of electrical properties to achieve the balanced carrier injection and transportation in the emitting layers. As the result, the favorable performance of blue-light-emitting PHOLEDs was demonstrated, including much-lower driving voltages of 2.6 V for onset and 3.0 V at 100 cd m(-2), as well as a remarkably improved E.Q.E. of 12.6%. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Possible evidence for spin-transfer torque induced by spin-triplet supercurrent

KAUST Repository

Li, Lailai

2017-10-04

Cooper pairs in superconductors are normally spin singlet. Nevertheless, recent studies suggest that spin-triplet Cooper pairs can be created at carefully engineered superconductor-ferromagnet interfaces. If Cooper pairs are spin-polarized they would transport not only charge but also a net spin component, but without dissipation, and therefore minimize the heating effects associated with spintronic devices. Although it is now established that triplet supercurrents exist, their most interesting property - spin - is only inferred indirectly from transport measurements. In conventional spintronics, it is well known that spin currents generate spin-transfer torques that alter magnetization dynamics and switch magnetic moments. The observation of similar effects due to spin-triplet supercurrents would not only confirm the net spin of triplet pairs but also pave the way for applications of superconducting spintronics. Here, we present a possible evidence for spin-transfer torques induced by triplet supercurrents in superconductor/ferromagnet/superconductor (S/F/S) Josephson junctions. Below the superconducting transition temperature T_c, the ferromagnetic resonance (FMR) field at X-band (~ 9.0 GHz) shifts rapidly to a lower field with decreasing temperature due to the spin-transfer torques induced by triplet supercurrents. In contrast, this phenomenon is absent in ferromagnet/superconductor (F/S) bilayers and superconductor/insulator/ferromagnet/superconductor (S/I/F/S) multilayers where no supercurrents pass through the ferromagnetic layer. These experimental observations are discussed with theoretical predictions for ferromagnetic Josephson junctions with precessing magnetization.

Superconductivity switch from spin-singlet to -triplet pairing in a topological superconducting junction

Science.gov (United States)

Tao, Ze; Chen, F. J.; Zhou, L. Y.; Li, Bin; Tao, Y. C.; Wang, J.

2018-06-01

The interedge coupling is the cardinal characteristic of the narrow quantum spin Hall (QSH) insulator, and thus could bring about exotic transport phenomena. Herein, we present a theoretical investigation of the spin-resolved Andreev reflection (AR) in a QSH insulator strip touching on two neighbouring ferromagnetic insulators and one s-wave superconductor. It is demonstrated that, due to the interplay of the interedge coupling and ferromagnetic configuration, there could be not only usual local ARs leading to the spin-singlet pairing with the incident electron and Andreev-reflected hole from different spin subbands, but also novel local ARs giving rise to the spin-triplet pairing from the same spin subband. However, only the latter exists in the absence of the interedge coupling, and therefore the two pairings in turn testify the helical spin texture of the edge states. By proper tuning of the band structures of the ferromagnetic layers, under the resonance bias voltage, the usual and novel local ARs of can be all exhibited, resulting in fully spin-polarized pure spin-singlet superconductivity and pure spin-triplet superconductivity, respectively, which suggests a superconductivity switch from spin-singlet to -triplet pairing by electrical control. The results can be experimentally confirmed by the tunneling conductance and the noise power.

Migration of CT triplet excitons in TCNB-biphenyl and TCNB-HMB crystals

Science.gov (United States)

Kozankiewicz, BolesAw

1994-01-01

Delayed fluorescence decay curves of charge transfer (CT) crystals of tetracyanobenzene with biphenyl (TCNB-B) and with hexamethylbenzene (TCNB-HMB) have been studied over a wide temperature range (5-200 K). The decay curves have been adequately described by decay expressions derived for different mechanisms of triplet-triplet annihilation. This analysis points to one-dimensional, thermally activated motion of CT triplet excitons. The estimated activation energies for the exciton hopping are 360±60 and 650±100 cm -1 (or 550±150 cm -1 depending on the applied model) for the TCNB-B and TCNB-HMB crystals, respectively. The results seem to confirm the self-trapping of triplet CT excitons.

Two-nucleon bound states in quenched lattice QCD

International Nuclear Information System (INIS)

Yamazaki, T.; Kuramashi, Y.; Ukawa, A.

2011-01-01

We address the issue of bound state in the two-nucleon system in lattice QCD. Our study is made in the quenched approximation at the lattice spacing of a=0.128 fm with a heavy quark mass corresponding to m π =0.8 GeV. To distinguish a bound state from an attractive scattering state, we investigate the volume dependence of the energy difference between the ground state and the free two-nucleon state by changing the spatial extent of the lattice from 3.1 fm to 12.3 fm. A finite energy difference left in the infinite spatial volume limit leads us to the conclusion that the measured ground states for not only spin triplet but also singlet channels are bounded. Furthermore the existence of the bound state is confirmed by investigating the properties of the energy for the first excited state obtained by a 2x2 diagonalization method. The scattering lengths for both channels are evaluated by applying the finite volume formula derived by Luescher to the energy of the first excited states.

Impact of Dielectric Constant on the Singlet-Triplet Gap in Thermally Activated Delayed Fluorescence (TADF) Materials

KAUST Repository

Sun, Haitao; Hu, Zhubin; Zhong, Cheng; Chen, Xiankai; Sun, Zhenrong; Bredas, Jean-Luc

2017-01-01

Thermally activated delayed fluorescence (TADF) relies on the presence of a very small energy gap, ΔEST, between the lowest singlet and triplet excited states. ΔEST is thus a key factor in the molecular design of more efficient materials. However

Ground state phase diagram of extended attractive Hubbard model

International Nuclear Information System (INIS)

Robaszkiewicz, S.; Chao, K.A.; Micnas, R.

1980-08-01

The ground state phase diagram of the extended Hubbard model with intraatomic attraction has been derived in the Hartree-Fock approximation formulated in terms of the Bogoliubov variational approach. For a given value of electron density, the nature of the ordered ground state depends essentially on the sign and the strength of the nearest neighbor coupling. (author)

Reliable Prediction with Tuned Range-Separated Functionals of the Singlet-Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence (TADF)

KAUST Repository

Sun, Haitao

2015-07-09

The thermally activated delayed fluorescence (TADF) mechanism has recently attracted much interest in the field of organic light-emitting diodes (OLEDs). TADF relies on the presence of a very small energy gap between the lowest singlet and triplet excited states. Here, we demonstrate that time-dependent density functional theory (TD-DFT) in the Tamm-Dancoff Approximation can be very successful in the calculations of the lowest singlet and triplet excitation energies and the corresponding singlet-triplet gap when using nonempirically tuned range-separated functionals. Such functionals provide very good estimates in a series of 17 molecules used in TADF-based OLED devices, with mean absolute deviations of 0.15 eV for the vertical singlet excitation energies and 0.09 eV [0.07 eV] for the adiabatic [vertical] singlet-triplet energy gaps as well as low relative errors and high correlation coefficients compared to the corresponding experimental values. They significantly outperform conventional functionals, a feature which is rationalized on the basis of the amount of exact-exchange included and the delocalization error. The present work provides a reliable theoretical tool for the prediction and development of novel TADF-based materials with low singlet-triplet energetic splittings.

Exact ground and excited states of an antiferromagnetic quantum spin model

International Nuclear Information System (INIS)

Bose, I.

1989-08-01

A quasi-one-dimensional spin model which consists of a chain of octahedra of spins has been suggested for which a certain parameter regime of the Hamiltonian, the ground state, can be written down exactly. The ground state is highly degenerate and can be other than a singlet. Also, several excited states can be constructed exactly. The ground state is a local RVB state for which resonance is confined to rings of spins. Some exact numerical results for an octahedron of spins have also been reported. (author). 16 refs, 2 figs, 1 tab

Extended random-phase approximation with three-body ground-state correlations

International Nuclear Information System (INIS)

Tohyama, M.; Schuck, P.

2008-01-01

An extended random-phase approximation (ERPA) which contains the effects of ground-state correlations up to a three-body level is applied to an extended Lipkin model which contains an additional particle-scattering term. Three-body correlations in the ground state are necessary to preserve the hermiticity of the Hamiltonian matrix of ERPA. Two approximate forms of ERPA which neglect the three-body correlations are also applied to investigate the importance of three-body correlations. It is found that the ground-state energy is little affected by the inclusion of the three-body correlations. On the contrary, three-body correlations for the excited states can become quite important. (orig.)

Investigations on the photoreactions of phenothiazine and phenoxazine in presence of 9-cyanoanthracene by using steady state and time resolved spectroscopic techniques.

Science.gov (United States)

Bardhan, Munmun; Mandal, Paulami; Tzeng, Wen-Bih; Ganguly, Tapan

2010-09-01

By using electrochemical, steady state and time resolved (fluorescence lifetime and transient absorption) spectroscopic techniques, detailed investigations were made to reveal the mechanisms of charge separation or forward electron transfer reactions within the electron donor phenothiazine (PTZH) or phenoxazine (PXZH) and well known electron acceptor 9-cyanoanthracene (CNA). The transient absorption spectra suggest that the charge separated species formed in the excited singlet state resulted from intermolecular photoinduced electron transfer reactions within the donor PTZH (or PXZH) and CNA acceptor relaxes to the corresponding triplet state. Though alternative mechanisms of via formations of contact neutral radical by H-transfer reaction have been proposed but the observed results obtained from the time resolved measurements indicate that the regeneration of ground state reactants is primarily responsible due to direct recombination of triplet contact ion-pair (CIP) or solvent-separated ion-pair (SSIP).

Electron correlations and two-photon states in polycyclic aromatic hydrocarbon molecules: A peculiar role of geometry

Energy Technology Data Exchange (ETDEWEB)

Aryanpour, Karan [Department of Physics, University of Arizona, Tucson, Arizona 85721 (United States); Shukla, Alok [Department of Physics, Indian Institute of Technology, Powai, Mumbai 400076 (India); Mazumdar, Sumit [Department of Physics, University of Arizona, Tucson, Arizona 85721 (United States); College of Optical Sciences, University of Arizona, Tucson, Arizona 85721 (United States)

2014-03-14

We present numerical studies of one- and two-photon excited states ordering in a number of polycyclic aromatic hydrocarbon molecules: coronene, hexa-peri-hexabenzocoronene, and circumcoronene, all possessing D{sub 6h} point group symmetry versus ovalene with D{sub 2h} symmetry, within the Pariser-Parr-Pople model of interacting π-electrons. The calculated energies of the two-photon states as well as their relative two-photon absorption cross-sections within the interacting model are qualitatively different from single-particle descriptions. More remarkably, a peculiar role of molecular geometry is found. The consequence of electron correlations is far stronger for ovalene, where the lowest spin-singlet two-photon state is a quantum superposition of pairs of lowest spin triplet states, as in the linear polyenes. The same is not true for D{sub 6h} group hydrocarbons. Our work indicates significant covalent character, in valence bond language, of the ground state, the lowest spin triplet state and a few of the lowest two-photon states in D{sub 2h} ovalene but not in those with D{sub 6h} symmetry.

Electron correlations and two-photon states in polycyclic aromatic hydrocarbon molecules: A peculiar role of geometry

International Nuclear Information System (INIS)

Aryanpour, Karan; Shukla, Alok; Mazumdar, Sumit

2014-01-01

We present numerical studies of one- and two-photon excited states ordering in a number of polycyclic aromatic hydrocarbon molecules: coronene, hexa-peri-hexabenzocoronene, and circumcoronene, all possessing D 6h point group symmetry versus ovalene with D 2h symmetry, within the Pariser-Parr-Pople model of interacting π-electrons. The calculated energies of the two-photon states as well as their relative two-photon absorption cross-sections within the interacting model are qualitatively different from single-particle descriptions. More remarkably, a peculiar role of molecular geometry is found. The consequence of electron correlations is far stronger for ovalene, where the lowest spin-singlet two-photon state is a quantum superposition of pairs of lowest spin triplet states, as in the linear polyenes. The same is not true for D 6h group hydrocarbons. Our work indicates significant covalent character, in valence bond language, of the ground state, the lowest spin triplet state and a few of the lowest two-photon states in D 2h ovalene but not in those with D 6h symmetry

Electron correlations and two-photon states in polycyclic aromatic hydrocarbon molecules: a peculiar role of geometry.

Science.gov (United States)

Aryanpour, Karan; Shukla, Alok; Mazumdar, Sumit

2014-03-14

We present numerical studies of one- and two-photon excited states ordering in a number of polycyclic aromatic hydrocarbon molecules: coronene, hexa-peri-hexabenzocoronene, and circumcoronene, all possessing D(6h) point group symmetry versus ovalene with D(2h) symmetry, within the Pariser-Parr-Pople model of interacting π-electrons. The calculated energies of the two-photon states as well as their relative two-photon absorption cross-sections within the interacting model are qualitatively different from single-particle descriptions. More remarkably, a peculiar role of molecular geometry is found. The consequence of electron correlations is far stronger for ovalene, where the lowest spin-singlet two-photon state is a quantum superposition of pairs of lowest spin triplet states, as in the linear polyenes. The same is not true for D(6h) group hydrocarbons. Our work indicates significant covalent character, in valence bond language, of the ground state, the lowest spin triplet state and a few of the lowest two-photon states in D(2h) ovalene but not in those with D(6h) symmetry.

Threshold law for the triplet state for electron-impact ionization in the Temkin-Poet model

International Nuclear Information System (INIS)

Ihra, W.; Mota-Furtado, F.; OMahony, P.F.; Macek, J.H.

1997-01-01

We derive the analytical threshold behavior for the triplet cross section for electron-impact ionization in the Temkin-Poet model. The analytical results indicate that the most recent numerical calculations may fail to reproduce the correct threshold behavior in an energy regime below about E=0.1 a.u. We also present an analytical expression for the energy distribution of the two electrons near threshold. copyright 1997 The American Physical Society

Superconducting spin-triplet-MRAM with infinite magnetoresistance ratio

Energy Technology Data Exchange (ETDEWEB)

Lenk, Daniel; Ullrich, Aladin; Obermeier, Guenter; Mueller, Claus; Krug von Nidda, Hans-Albrecht; Horn, Siegfried; Tidecks, Reinhard [Institut fuer Physik, Universitaet Augsburg, D-86159 Augsburg (Germany); Morari, Roman [Institut fuer Physik, Universitaet Augsburg, D-86159 Augsburg (Germany); D. Ghitsu Institute of Electronic Engineering and Nanotechnologies ASM, Academiei Str. 3/3, MD2028 Kishinev (Moldova, Republic of); Solid State Physics Department, Kazan Federal University, 420008 Kazan (Russian Federation); Zdravkov, Vladimir I. [Institut fuer Physik, Universitaet Augsburg, D-86159 Augsburg (Germany); D. Ghitsu Institute of Electronic Engineering and Nanotechnologies ASM, Academiei Str. 3/3, MD2028 Kishinev (Moldova, Republic of); Institute of Applied Physics and Interdisciplinary Nanoscience Center, Universitaet Hamburg, Jungiusstrasse 9A, D-20355 Hamburg (Germany); Sidorenko, Anatoli S. [D. Ghitsu Institute of Electronic Engineering and Nanotechnologies ASM, Academiei Str. 3/3, MD2028 Kishinev (Moldova, Republic of); Tagirov, Lenar R. [Institut fuer Physik, Universitaet Augsburg, D-86159 Augsburg (Germany); Solid State Physics Department, Kazan Federal University, 420008 Kazan (Russian Federation)

2016-07-01

We fabricated a nanolayered hybrid superconductor-ferromagnet spin-valve structure, i.e. the superconducting transition temperature of this structure depends on its magnetic history. The observed spin-valve effect is based on the generation of the long range odd in frequency triplet component, arising from a non-collinear relative orientation of the constituent ferromagnetic layers. We investigated the effect both as a function of the sweep amplitude of the magnetic field, determining the magnetic history, and the applied transport current. Moreover, we demonstrate the possibility of switching the system from the normal o the superconducting state by applying field pulses, yielding an infinite magnetoresistance ratio.

Analysis of Triplet Exciton Loss Pathways in PTB7:PC71BM Bulk Heterojunction Solar Cells

Science.gov (United States)

Kraus, Hannes; Heiber, Michael C.; Väth, Stefan; Kern, Julia; Deibel, Carsten; Sperlich, Andreas; Dyakonov, Vladimir

2016-07-01

A strategy for increasing the conversion efficiency of organic photovoltaics has been to increase the VOC by tuning the energy levels of donor and acceptor components. However, this opens up a new loss pathway from an interfacial charge transfer state to a triplet exciton (TE) state called electron back transfer (EBT), which is detrimental to device performance. To test this hypothesis, we study triplet formation in the high performing PTB7:PC71BM blend system and determine the impact of the morphology-optimizing additive 1,8-diiodoctane (DIO). Using photoluminescence and spin-sensitive optically detected magnetic resonance (ODMR) measurements at low temperature, we find that TEs form on PC71BM via intersystem crossing from singlet excitons and on PTB7 via EBT mechanism. For DIO blends with smaller fullerene domains, an increased density of PTB7 TEs is observed. The EBT process is found to be significant only at very low temperature. At 300 K, no triplets are detected via ODMR, and electrically detected magnetic resonance on optimized solar cells indicates that TEs are only present on the fullerenes. We conclude that in PTB7:PC71BM devices, TE formation via EBT is impacted by fullerene domain size at low temperature, but at room temperature, EBT does not represent a dominant loss pathway.

Magnetostriction-driven ground-state stabilization in 2H perovskites

International Nuclear Information System (INIS)

Porter, D. G.; Senn, M. S.; University of Oxford; Khalyavin, D. D.; Cortese, A.

2016-01-01

In this paper, the magnetic ground state of Sr_3ARuO_6, with A =(Li,Na), is studied using neutron diffraction, resonant x-ray scattering, and laboratory characterization measurements of high-quality crystals. Combining these results allows us to observe the onset of long-range magnetic order and distinguish the symmetrically allowed magnetic models, identifying in-plane antiferromagnetic moments and a small ferromagnetic component along the c axis. While the existence of magnetic domains masks the particular in-plane direction of the moments, it has been possible to elucidate the ground state using symmetry considerations. We find that due to the lack of local anisotropy, antisymmetric exchange interactions control the magnetic order, first through structural distortions that couple to in-plane antiferromagnetic moments and second through a high-order magnetoelastic coupling that lifts the degeneracy of the in-plane moments. Finally, the symmetry considerations used to rationalize the magnetic ground state are very general and will apply to many systems in this family, such as Ca_3ARuO_6, with A = (Li,Na), and Ca_3LiOsO_6 whose magnetic ground states are still not completely understood.

The relation between the (N) and (N-1) electrons atomic ground state

International Nuclear Information System (INIS)

Briet, P.

1984-05-01

The relation between the ground state of an N and (N-1) electrons atomic system are studied. We show that in some directions of the configuration space, the ratio of the N electrons atomic ground state to the one particle density is asymptotically equivalent to the (N-1) electrons atomic ground state

Degenerate ground states and multiple bifurcations in a two-dimensional q-state quantum Potts model.

Science.gov (United States)

Dai, Yan-Wei; Cho, Sam Young; Batchelor, Murray T; Zhou, Huan-Qiang

2014-06-01

We numerically investigate the two-dimensional q-state quantum Potts model on the infinite square lattice by using the infinite projected entangled-pair state (iPEPS) algorithm. We show that the quantum fidelity, defined as an overlap measurement between an arbitrary reference state and the iPEPS ground state of the system, can detect q-fold degenerate ground states for the Z_{q} broken-symmetry phase. Accordingly, a multiple bifurcation of the quantum ground-state fidelity is shown to occur as the transverse magnetic field varies from the symmetry phase to the broken-symmetry phase, which means that a multiple-bifurcation point corresponds to a critical point. A (dis)continuous behavior of quantum fidelity at phase transition points characterizes a (dis)continuous phase transition. Similar to the characteristic behavior of the quantum fidelity, the magnetizations, as order parameters, obtained from the degenerate ground states exhibit multiple bifurcation at critical points. Each order parameter is also explicitly demonstrated to transform under the Z_{q} subgroup of the symmetry group of the Hamiltonian. We find that the q-state quantum Potts model on the square lattice undergoes a discontinuous (first-order) phase transition for q=3 and q=4 and a continuous phase transition for q=2 (the two-dimensional quantum transverse Ising model).

Coherent Control of Ground State NaK Molecules

Science.gov (United States)

Yan, Zoe; Park, Jee Woo; Loh, Huanqian; Will, Sebastian; Zwierlein, Martin

2016-05-01

Ultracold dipolar molecules exhibit anisotropic, tunable, long-range interactions, making them attractive for the study of novel states of matter and quantum information processing. We demonstrate the creation and control of 23 Na40 K molecules in their rovibronic and hyperfine ground state. By applying microwaves, we drive coherent Rabi oscillations of spin-polarized molecules between the rotational ground state (J=0) and J=1. The control afforded by microwave manipulation allows us to pursue engineered dipolar interactions via microwave dressing. By driving a two-photon transition, we are also able to observe Ramsey fringes between different J=0 hyperfine states, with coherence times as long as 0.5s. The realization of long coherence times between different molecular states is crucial for applications in quantum information processing. NSF, AFOSR- MURI, Alfred P. Sloan Foundation, DARPA-OLE

Running with triplets: How slepton masses change with doubly-charged Higgs bosons

International Nuclear Information System (INIS)

Setzer, N.; Spinner, S.

2007-01-01

We examine the slepton masses of SUSYLR models and how they change due to the presence of light doubly-charged Higgs bosons. We discover that the measurement of the slepton masses could bound and even predict the value of the third generation Yukawa coupling of leptons to the SU(2) R triplets. We also consider the unification prospects for this model with the addition of left-handed, B-L=0 triplets--a model we call the triplet extended supersymmetric standard model (TESSM)

Experimental Insights into Ground-State Selection of Quantum XY Pyrochlores

Science.gov (United States)

Hallas, Alannah M.; Gaudet, Jonathan; Gaulin, Bruce D.

2018-03-01

Extensive experimental investigations of the magnetic structures and excitations in the XY pyrochlores have been carried out over the past decade. Three families of XY pyrochlores have emerged: Yb2B2O7, Er2B2O7, and, most recently, [Formula: see text]Co2F7. In each case, the magnetic cation (either Yb, Er, or Co) exhibits XY anisotropy within the local pyrochlore coordinates, a consequence of crystal field effects. Materials in these families display rich phase behavior and are candidates for exotic ground states, such as quantum spin ice, and exotic ground-state selection via order-by-disorder mechanisms. In this review, we present an experimental summary of the ground-state properties of the XY pyrochlores, including evidence that they are strongly influenced by phase competition. We empirically demonstrate the signatures for phase competition in a frustrated magnet: multiple heat capacity anomalies, suppressed TN or TC, sample- and pressure-dependent ground states, and unconventional spin dynamics.

Three-Dimensional Triplet Tracking for LHC and Future High Rate Experiments

CERN Document Server

Schöning, Andre

2014-10-20

The hit combinatorial problem is a main challenge for track reconstruction and triggering at high rate experiments. At hadron colliders the dominant fraction of hits is due to low momentum tracks for which multiple scattering (MS) effects dominate the hit resolution. MS is also the dominating source for hit confusion and track uncertainties in low energy precision experiments. In all such environments, where MS dominates, track reconstruction and fitting can be largely simplified by using three-dimensional (3D) hit-triplets as provided by pixel detectors. This simplification is possible since track uncertainties are solely determined by MS if high precision spatial information is provided. Fitting of hit-triplets is especially simple for tracking detectors in solenoidal magnetic fields. The over-constrained 3D-triplet method provides a complete set of track parameters and is robust against fake hit combinations. The triplet method is ideally suited for pixel detectors where hits can be treated as 3D-space poi...

Sirenomelia in a Nigerian triplet: a case report

Science.gov (United States)

2011-01-01

Introduction Sirenomelia, also known as mermaid syndrome, is a very rare fatal congenital abnormality in which the legs are fused together, giving them the appearance of a mermaid's tail. It is commonly associated with abnormal kidney development, genital and rectal abnormalities. A handful of cases have been reported in other parts of the world, however, no cases have previously been reported in a Nigerian neonate. To the best of our knowledge, we believe that this is the first case reported from West Africa and in a triplet. Case presentation A 16-hour-old baby boy, the second of a set of Nigerian triplets, presented to our facility with fusion of the entire lower limbs, imperforate anus, indiscernible genital structures, single umbilical artery and a neural tube defect. His parents were from the Hausa ethnic group and not related. Conclusion Sirenomelia has not been previously described in a set of triplets, and it is hoped that this report from West Africa will give information about the non-racial predilection of this condition. PMID:21888626

Sirenomelia in a Nigerian triplet: a case report

Directory of Open Access Journals (Sweden)

Wonodi Woroma

2011-09-01

Full Text Available Abstract Introduction Sirenomelia, also known as mermaid syndrome, is a very rare fatal congenital abnormality in which the legs are fused together, giving them the appearance of a mermaid's tail. It is commonly associated with abnormal kidney development, genital and rectal abnormalities. A handful of cases have been reported in other parts of the world, however, no cases have previously been reported in a Nigerian neonate. To the best of our knowledge, we believe that this is the first case reported from West Africa and in a triplet. Case presentation A 16-hour-old baby boy, the second of a set of Nigerian triplets, presented to our facility with fusion of the entire lower limbs, imperforate anus, indiscernible genital structures, single umbilical artery and a neural tube defect. His parents were from the Hausa ethnic group and not related. Conclusion Sirenomelia has not been previously described in a set of triplets, and it is hoped that this report from West Africa will give information about the non-racial predilection of this condition.

Minimum triplet covers of binary phylogenetic X-trees.

Science.gov (United States)

Huber, K T; Moulton, V; Steel, M

2017-12-01

Trees with labelled leaves and with all other vertices of degree three play an important role in systematic biology and other areas of classification. A classical combinatorial result ensures that such trees can be uniquely reconstructed from the distances between the leaves (when the edges are given any strictly positive lengths). Moreover, a linear number of these pairwise distance values suffices to determine both the tree and its edge lengths. A natural set of pairs of leaves is provided by any 'triplet cover' of the tree (based on the fact that each non-leaf vertex is the median vertex of three leaves). In this paper we describe a number of new results concerning triplet covers of minimum size. In particular, we characterize such covers in terms of an associated graph being a 2-tree. Also, we show that minimum triplet covers are 'shellable' and thereby provide a set of pairs for which the inter-leaf distance values will uniquely determine the underlying tree and its associated branch lengths.

Collisional-radiative model for neutral helium in plasma. Excitation cross section and singlet-triplet wavefunction mixing

Energy Technology Data Exchange (ETDEWEB)

Goto, Motoshi [National Inst. for Fusion Science, Toki, Gifu (Japan); Fujimoto, Takashi

1997-10-01

We have revised the collisional-radiative (CR) model code of neutral helium (T. Fujimoto, JQSRT 21, 1979). The spin-orbit interaction gives rise to mixing of the wavefunctions of the singlet and triplet states. The degree of the mixing depends on the magnetic field, and at the field strength of the level-anticrossings complete mixing, or complete breakdown of the L-S coupling scheme, occurs. We have approximately incorporated this effect into the code. We have reviewed the excitation cross section data for electron impacts. For transitions starting from the ground state, the recent assessment by the group led by Dr. de Heer is judged satisfactory. For transitions from the metastable levels the assessment by the same group appears rather conservative; there remains a question about the cross section values near the threshold. For transitions between different-l levels within the same multiplicity and same n, a semi-empirical formula based on the Born cross section gives a good agreement with experiment. Proton impacts are also considered for these transitions. We compare the new cross sections with those used in the original version. These cross sections for transitions starting from the metastable levels are fitted by analytical formulas and the parameter values are given. We also give parameter values for the excitation rate coefficient for these transitions as well as for transitions starting from the ground state. With all the above revisions incorporated into the CR model code, we have calculated the energy loss rates and the line intensity ratios for the purpose of plasma diagnostics, where the effect of a magnetic field is noted. The calculated population distribution over excited levels are compared with experiment, and a tentative conclusion is drawn concerning the excitation cross section from the metastable level. (author)

Ground state of charged Base and Fermi fluids in strong coupling

International Nuclear Information System (INIS)

Mazighi, R.

1982-03-01

The ground state and excited states of the charged Bose gas were studied (wave function, equation of state, thermodynamics, application of Feynman theory). The ground state of the charged Fermi gas was also investigated together with the miscibility of charged Bose and Fermi gases at 0 deg K (bosons-bosons, fermions-bosons and fermions-fermions) [fr

Direct determination of triplet phases and enantiomorphs of non-centrosymmetric structures. Pt. 2

International Nuclear Information System (INIS)

Huemmer, K.; Weckert, E.; Bondza, H.

1989-01-01

Direct measurements of triplet phase relationships for non-centrosymmetric light-atom organic structures with medium-size unit cells are reported. The phase information can be extracted from the three-beam profiles of a Renninger ψ-scan experiment. The measurements were carried out with a special ψ-circle diffractometer installed on a rotating Cu-anode generator. The incident-beam divergence is reduced to 0.02 0 . The experimental results confirm the theoretical considerations of paper I of this work. As triplet phases of ±90 0 can be distinguished, the absolute structure can be determined unambiguously. The measurements show that the triplet-phase-dependent interference effects may be superposed on phase-independent Umweganregung or Aufhellung effects. By a comparison of the ψ-scan profiles of two centrosymmetrically related three-beam cases, the triplet phases of which have opposite signs, it is possible to evaluate the phase-independent effects and to determine the value of the triplet phase with an accuracy of at least 90 0 . (orig.)

Theory of ground state factorization in quantum cooperative systems.

Science.gov (United States)

Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio

2008-05-16

We introduce a general analytic approach to the study of factorization points and factorized ground states in quantum cooperative systems. The method allows us to determine rigorously the existence, location, and exact form of separable ground states in a large variety of, generally nonexactly solvable, spin models belonging to different universality classes. The theory applies to translationally invariant systems, irrespective of spatial dimensionality, and for spin-spin interactions of arbitrary range.

Antibonding hole ground state in InAs quantum dot molecules

Energy Technology Data Exchange (ETDEWEB)

Planelles, Josep [Departament de Química Física i Analítica, Universitat Jaume I, E-12080, Castelló (Spain)

2015-01-22

Using four-band k⋅p Hamiltonians, we study how strain and position-dependent effective masses influence hole tunneling in vertically coupled InAs/GaAs quantum dots. Strain reduces the tunneling and hence the critical interdot distance required for the ground state to change from bonding to antibonding. Variable mass has the opposite effect and a rough compensation leaves little affected the critical bonding-to-antibonding ground state crossover. An alternative implementation of the magnetic field in the envelope function Hamiltonian is given which retrieves the experimental denial of possible after growth reversible magnetically induced bonding-to-antibonding ground state transition, predicted by the widely used Luttinger-Kohn Hamiltonian.

The importance of a hot-sequential mechanism in triplet-state formation by charge recombination in reaction centers of bacterial photosynthesis

International Nuclear Information System (INIS)

Saito, K.; Mukai, K.; Sumi, H.

2006-01-01

In photosynthesis, pigment-excitation energies in the antenna system produced by light harvesting are transferred among antenna pigments toward the core antenna, where they are captured by the reaction center and initially fixed in the form of a charge separation. Primary charge separation between an oxidized special pair (P + ) and a reduced bacteriopheohytin (H - ) is occasionally intervened by recombination, and a spin-triplet state ( 3 P*) is formed on P in the bacterial reaction center. The 3 P* state is harmful to bio-organisms, inducing the formation of the highly damaging singlet oxygen species. Therefore, understanding the 3 P*-formation mechanism is important. The 3 P* formation is mediated by a state |m> of intermediate charge separation between P and the accessory chlorophyll, which is located between P and H. It will be shown theoretically in the present work that at room temperature, not only the mechanism of superexchange by quantum-mechanical virtual mediation at |m>, but also a hot-sequential mechanism contributes to the mediation. In the latter, although |m> is produced as a real state, the final state 3 P* is quickly formed during thermalization of phonons in the protein matrix in |m>. In the former, the final state is formed more quickly before dephasing-thermalization of phonons in |m>. 3 P* is unistep formed from the charge-separated state in the both mechanisms

A Model Ground State of Polyampholytes

International Nuclear Information System (INIS)

Wofling, S.; Kantor, Y.

1998-01-01

The ground state of randomly charged polyampholytes (polymers with positive and negatively charged groups along their backbone) is conjectured to have a structure similar to a necklace, made of weakly charged parts of the chain, compacting into globules, connected by highly charged stretched 'strings' attempted to quantify the qualitative necklace model, by suggesting a zero approximation model, in which the longest neutral segment of the polyampholyte forms a globule, while the remaining part will form a tail. Expanding this approximation, we suggest a specific necklace-type structure for the ground state of randomly charged polyampholyte's, where all the neutral parts of the chain compact into globules: The longest neutral segment compacts into a globule; in the remaining part of the chain, the longest neutral segment (the second longest neutral segment) compacts into a globule, then the third, and so on. A random sequence of charges is equivalent to a random walk, and a neutral segment is equivalent to a loop inside the random walk. We use analytical and Monte Carlo methods to investigate the size distribution of loops in a one-dimensional random walk. We show that the length of the nth longest neutral segment in a sequence of N monomers (or equivalently, the nth longest loop in a random walk of N steps) is proportional to N/n 2 , while the mean number of neutral segments increases as √N. The polyampholytes in the ground state within our model is found to have an average linear size proportional to dN, and an average surface area proportional to N 2/3

Reconstructing neutrino properties from collider experiments in a Higgs triplet neutrino mass model

International Nuclear Information System (INIS)

Aristizabal Sierra, D.; Hirsch, M.; Valle, J. W. F.; Villanova del Moral, A.

2003-01-01

We extend the minimal supersymmetric standard model with bilinear R-parity violation to include a pair of Higgs triplet superfields. The neutral components of the Higgs triplets develop small vacuum expectation values (VEVs) quadratic in the bilinear R-parity breaking parameters. In this scheme the atmospheric neutrino mass scale arises from bilinear R-parity breaking while for reasonable values of parameters the solar neutrino mass scale is generated from the small Higgs triplet VEVs. We calculate neutrino masses and mixing angles in this model and show how the model can be tested at future colliders. The branching ratios of the doubly charged triplet decays are related to the solar neutrino angle via a simple formula

Three-body problem in the ground-state representation

International Nuclear Information System (INIS)

Gonzalez, A.

1993-01-01

The ground-state probability density of a three-body system is used to construct a classical potential U whose minimum coincides exactly with the ground-state energy. The spectrum of excited states may approximately be obtained by imposing quasiclassical quantization conditions over the classical motion in U. We show nontrivial one-dimensional models in which either this quantization condition is exact or considerably improves the usual semiclassical quantization. For three-dimensional problems, the small-oscillation frequencies in states with total angular momentum L = 0 are computed. These frequencies could represent an improvement over the frequencies of triatomic molecules computed with the use of ordinary quasiclassics for the motion of the nuclei in the molecular term. By providing a semiclassical description of the first excited quantum states, the sketched approach rises some interesting questions such as, for example, the relevance (once again) of classical chaos to quantum mechanics

LHC Inner Triplet Powering Strategy

CERN Document Server

Bordry, Frederick

2001-01-01

In order to achieve a luminosity in excess of 10**34 cm**-2s**-1 at the Large Hadron Collider (LHC), special high gradient quadrupoles are required for the final focusing triplets. These low-b triplets, located in the four experimental insertions (ATLAS, CMS, ALICE, LHC-B), consist of four wide-aperture superconducting magnets: two outer quadrupoles, Q1 and Q3, with a maximum current of 7 kA and a central one divided into two identical magnets, Q2a and Q2b, with a maximum current of 11.5 kA. To optimise the powering of these mixed quadrupoles, it was decided to use two nested high-current power converters : [8kA, 8V] and [6kA, 8V]. This paper presents the consequence of the interaction between the two galvanically coupled circuits. A control strategy, using two independent, standard, LHC digital controllers, to decouple the two systems is proposed and described. The converter protection during the discharge of the magnet energy due to quenches or interlocks of the magnets are discussed. Simulation and experim...

Benchmarking singlet and triplet excitation energies of molecular semiconductors for singlet fission: Tuning the amount of HF exchange and adjusting local correlation to obtain accurate functionals for singlet-triplet gaps

Science.gov (United States)

Brückner, Charlotte; Engels, Bernd

2017-01-01

Vertical and adiabatic singlet and triplet excitation energies of molecular p-type semiconductors calculated with various DFT functionals and wave-function based approaches are benchmarked against MS-CASPT2/cc-pVTZ reference values. A special focus lies on the singlet-triplet gaps that are very important in the process of singlet fission. Singlet fission has the potential to boost device efficiencies of organic solar cells, but the scope of existing singlet-fission compounds is still limited. A computational prescreening of candidate molecules could enlarge it; yet it requires efficient methods accurately predicting singlet and triplet excitation energies. Different DFT formulations (Tamm-Dancoff approximation, linear response time-dependent DFT, Δ-SCF) and spin scaling schemes along with several ab initio methods (CC2, ADC(2)/MP2, CIS(D), CIS) are evaluated. While wave-function based methods yield rather reliable singlet-triplet gaps, many DFT functionals are shown to systematically underestimate triplet excitation energies. To gain insight, the impact of exact exchange and correlation is in detail addressed.

Stability of quantum-dot excited-state laser emission under simultaneous ground-state perturbation

Energy Technology Data Exchange (ETDEWEB)

Kaptan, Y., E-mail: yuecel.kaptan@physik.tu-berlin.de; Herzog, B.; Schöps, O.; Kolarczik, M.; Woggon, U.; Owschimikow, N. [Institut für Optik und Atomare Physik, Technische Universität Berlin, Berlin (Germany); Röhm, A.; Lingnau, B.; Lüdge, K. [Institut für Theoretische Physik, Technische Universität Berlin, Berlin (Germany); Schmeckebier, H.; Arsenijević, D.; Bimberg, D. [Institut für Festkörperphysik, Technische Universität Berlin, Berlin (Germany); Mikhelashvili, V.; Eisenstein, G. [Technion Institute of Technology, Faculty of Electrical Engineering, Haifa (Israel)

2014-11-10

The impact of ground state amplification on the laser emission of In(Ga)As quantum dot excited state lasers is studied in time-resolved experiments. We find that a depopulation of the quantum dot ground state is followed by a drop in excited state lasing intensity. The magnitude of the drop is strongly dependent on the wavelength of the depletion pulse and the applied injection current. Numerical simulations based on laser rate equations reproduce the experimental results and explain the wavelength dependence by the different dynamics in lasing and non-lasing sub-ensembles within the inhomogeneously broadened quantum dots. At high injection levels, the observed response even upon perturbation of the lasing sub-ensemble is small and followed by a fast recovery, thus supporting the capacity of fast modulation in dual-state devices.

Structural basis for triplet repeat disorders

DEFF Research Database (Denmark)

Baldi, Pierre; Brunak, Søren; Chauvin, Yves

1999-01-01

Motivation: Over a dozen major degenerative disorders, including myotonic distrophy, Huntington's disease and fragile X syndrome result from unstable expansions of particular trinucleotides. Remarkably, only some of all the possible triplets, namely CAG/CTG, CGG/CCG and GAA/TTC, have been associa...

On calculations of the ground state energy in quantum mechanics

International Nuclear Information System (INIS)

Efimov, G.V.

1991-02-01

In nonrelativistic quantum mechanics the Wick-ordering method called the oscillator representation suggested to calculate the ground-state energy for a wide class of potentials allowing the existence of a bound state. The following examples are considered: the orbital excitations of the ground-state in the Coulomb plus linear potential, the Schroedinger equation with a ''relativistic'' kinetic energy √p 2 +m 2 , the Coulomb three-body problem. (author). 22 refs, 2 tabs

Ground-state structures of Hafnium clusters

Energy Technology Data Exchange (ETDEWEB)

Ng, Wei Chun; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technoloty, Multimedia University, Melaca Campus, 75450 Melaka (Malaysia)

2015-04-24

Hafnium (Hf) is a very large tetra-valence d-block element which is able to form relatively long covalent bond. Researchers are interested to search for substitution to silicon in the semi-conductor industry. We attempt to obtain the ground-state structures of small Hf clusters at both empirical and density-functional theory (DFT) levels. For calculations at the empirical level, charge-optimized many-body functional potential (COMB) is used. The lowest-energy structures are obtained via a novel global-minimum search algorithm known as parallel tempering Monte-Carlo Basin-Hopping and Genetic Algorithm (PTMBHGA). The virtue of using COMB potential for Hf cluster calculation lies in the fact that by including the charge optimization at the valence shells, we can encourage the formation of proper bond hybridization, and thus getting the correct bond order. The obtained structures are further optimized using DFT to ensure a close proximity to the ground-state.

Probing quantum frustrated systems via factorization of the ground state.

Science.gov (United States)

Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio

2010-05-21

The existence of definite orders in frustrated quantum systems is related rigorously to the occurrence of fully factorized ground states below a threshold value of the frustration. Ground-state separability thus provides a natural measure of frustration: strongly frustrated systems are those that cannot accommodate for classical-like solutions. The exact form of the factorized ground states and the critical frustration are determined for various classes of nonexactly solvable spin models with different spatial ranges of the interactions. For weak frustration, the existence of disentangling transitions determines the range of applicability of mean-field descriptions in biological and physical problems such as stochastic gene expression and the stability of long-period modulated structures.

Ground-state fidelity in the BCS-BEC crossover

International Nuclear Information System (INIS)

Khan, Ayan; Pieri, Pierbiagio

2009-01-01

The ground-state fidelity has been introduced recently as a tool to investigate quantum phase transitions. Here, we apply this concept in the context of a crossover problem. Specifically, we calculate the fidelity susceptibility for the BCS ground-state wave function, when the intensity of the fermionic attraction is varied from weak to strong in an interacting Fermi system, through the BCS-Bose-Einstein Condensation crossover. Results are presented for contact and finite-range attractive potentials and for both continuum and lattice models. We conclude that the fidelity susceptibility can be useful also in the context of crossover problems.

Antiferrodistortive phase transitions and ground state of PZT ceramics

International Nuclear Information System (INIS)

Pandey, Dhananjai

2013-01-01

The ground state of the technologically important Pb(Zr x Ti (1-x) )O 3 , commonly known as PZT, ceramics is currently under intense debate. The phase diagram of this material shows a morphotropic phase boundary (MPB) for x∼0.52 at 300K, across which a composition induced structural phase transition occurs leading to maximization of the piezoelectric properties. In search for the true ground state of the PZT in the MPB region, Beatrix Noheda and coworkers first discovered a phase transition from tetragonal (space group P4mm) to an M A type monoclinic phase (space group Cm) at low temperatures for x=0.52. Soon afterwards, we discovered yet another low temperature phase transition for the same composition in which the M A type (Cm) monoclinic phase transforms to another monoclinic phase with Cc space group. We have shown that the Cm to Cc phase transition is an antiferrodistortive (AFD) transition involving tilting of oxygen octahedra leading to unit cell doubling and causing appearance of superlattice reflections which are observable in the electron and neutron diffraction patterns only and not in the XRD patterns, as a result of which Noheda and coworkers missed the Cc phase in their synchrotron XRD studies at low temperatures. Our findings were confirmed by leading groups using neutron, TEM, Raman and high pressure diffraction studies. The first principles calculations also confirmed that the true ground state of PZT in the MPB region has Cc space group. However, in the last couple of years, the Cc space group of the ground state has become controversial with an alternative proposal of R3c as the space group of the ground state phase which is proposed to coexist with the metastable Cm phase. In order to resolve this controversy, we recently revisited the issue using pure PZT and 6% Sr 2+ substituted PZT, the latter samples show larger tilt angle on account of the reduction in the average cationic radius at the Pb 2+ site. Using high wavelength neutrons and high

Codon size reduction as the origin of the triplet genetic code.

Directory of Open Access Journals (Sweden)

Pavel V Baranov

Full Text Available The genetic code appears to be optimized in its robustness to missense errors and frameshift errors. In addition, the genetic code is near-optimal in terms of its ability to carry information in addition to the sequences of encoded proteins. As evolution has no foresight, optimality of the modern genetic code suggests that it evolved from less optimal code variants. The length of codons in the genetic code is also optimal, as three is the minimal nucleotide combination that can encode the twenty standard amino acids. The apparent impossibility of transitions between codon sizes in a discontinuous manner during evolution has resulted in an unbending view that the genetic code was always triplet. Yet, recent experimental evidence on quadruplet decoding, as well as the discovery of organisms with ambiguous and dual decoding, suggest that the possibility of the evolution of triplet decoding from living systems with non-triplet decoding merits reconsideration and further exploration. To explore this possibility we designed a mathematical model of the evolution of primitive digital coding systems which can decode nucleotide sequences into protein sequences. These coding systems can evolve their nucleotide sequences via genetic events of Darwinian evolution, such as point-mutations. The replication rates of such coding systems depend on the accuracy of the generated protein sequences. Computer simulations based on our model show that decoding systems with codons of length greater than three spontaneously evolve into predominantly triplet decoding systems. Our findings suggest a plausible scenario for the evolution of the triplet genetic code in a continuous manner. This scenario suggests an explanation of how protein synthesis could be accomplished by means of long RNA-RNA interactions prior to the emergence of the complex decoding machinery, such as the ribosome, that is required for stabilization and discrimination of otherwise weak triplet codon

Ground state correlations and structure of odd spherical nuclei

International Nuclear Information System (INIS)

Mishev, S.; Voronov, V. V.

2006-01-01

It is well known that the Pauli principle plays a substantial role at low energies because the phonon operators are not ideal boson operators. Calculating the exact commutators between the quasiparticle and phonon operators one can take into account the Pauli principle corrections. Besides the ground state correlations due to the quasiparticle interaction in the ground state influence the single particle fragmentation as well. In this paper, we generalize the basic QPM equations to account for both mentioned effects. As an illustration of our approach, calculations on the structure of the low-lying states in "1"3"1Ba have been performed.

Ground-state splitting of ultrashallow thermal donors with negative central-cell corrections in silicon

Science.gov (United States)

Hara, Akito; Awano, Teruyoshi

2017-06-01

Ultrashallow thermal donors (USTDs), which consist of light element impurities such as carbon, hydrogen, and oxygen, have been found in Czochralski silicon (CZ Si) crystals. To the best of our knowledge, these are the shallowest hydrogen-like donors with negative central-cell corrections in Si. We observed the ground-state splitting of USTDs by far-infrared optical absorption at different temperatures. The upper ground-state levels are approximately 4 meV higher than the ground-state levels. This energy level splitting is also consistent with that obtained by thermal excitation from the ground state to the upper ground state. This is direct evidence that the wave function of the USTD ground state is made up of a linear combination of conduction band minimums.

Microwave-optical double resonance spectroscopy. Progress report, February 1, 1976--January 31, 1977

Energy Technology Data Exchange (ETDEWEB)

Pratt, D.W.

1976-11-01

Zero-field and high-field optical detection of magnetic resonance (ODMR), electron paramagnetic resonance (EPR), and optical spectroscopy experiments have been performed on several systems in order to further basic knowledge of the structure, reactions, and response to radiation of atoms, molecules, and ions in their ground and/or excited electronic states. Particularly noteworthy results for the present contract year include the determination of the complete magnetic and optical properties of the lowest triplet states of 1-chloro, 1-bromo, and 1-iodonaphthalene, the development of a microscopic model for the intramolecular heavy-atom effect in the /sup 3/(..pi..,..pi..*) states of aromatic molecules, a detailed analysis of the angular dependence of the hyperfine and quadrupole structure in triplet 1-bromonaphthalene, observation of proton hyperfine structure in the hf ODMR spectra of short-lived triplet states, a definitive paper on the relative importance of spin delocalization and second-order spin-orbit coupling effects in /sup 3/(n,..pi..*) benzophenone (a phototype photochemical system), a detailed analysis of the level-anticrossing spectra of several triplet state benzophenones which exhibit hyperfine structure in the cross-relaxation region (thus permitting the determination of key magnetic parameters in the complete absence of perturbing microwave or radiofrequency fields), optical detection of ground-state NQR transitions in host crystal molecules, the observation of strong radiofrequency transitions near avoided crossing points in Zeeman energy level diagrams of photoexcited triplet states, the construction of zero-field ODMR, ODENDOR, and hf ODENDOR spectrometers, measurements of the activation parameters for ring interconversions of several free radicals containing five- and six-membered rings, and experimental proof that the triplet state of trimethylenemethane (a key reactive intermediate in organic chemistry) is the ground state.

Coexisting Kondo singlet state with antiferromagnetic long-range order: A possible ground state for Kondo insulators

International Nuclear Information System (INIS)

Zhang Guangming; Yu Lu

2000-04-01

The ground-state phase diagram of a half-filled anisotropic Kondo lattice model is calculated within a mean-field theory. For small transverse exchange coupling J perpendicular perpendicular c1 , the ground state shows an antiferromagnetic long-range order with finite staggered magnetizations of both localized spins and conduction electrons. When J perpendicular > J perpendicular c2 , the long-range order is destroyed and the system is in a disordered Kondo singlet state with a hybridization gap. Both ground states can describe the low-temperature phases of Kondo insulating compounds. Between these two distinct phases, there may be a coexistent regime as a result of the balance between local Kondo screening and magnetic interactions. (author)

Centriole triplet microtubules are required for stable centriole formation and inheritance in human cells.

Science.gov (United States)

Wang, Jennifer T; Kong, Dong; Hoerner, Christian R; Loncarek, Jadranka; Stearns, Tim

2017-09-14

Centrioles are composed of long-lived microtubules arranged in nine triplets. However, the contribution of triplet microtubules to mammalian centriole formation and stability is unknown. Little is known of the mechanism of triplet microtubule formation, but experiments in unicellular eukaryotes indicate that delta-tubulin and epsilon-tubulin, two less-studied tubulin family members, are required. Here, we report that centrioles in delta-tubulin and epsilon-tubulin null mutant human cells lack triplet microtubules and fail to undergo centriole maturation. These aberrant centrioles are formed de novo each cell cycle, but are unstable and do not persist to the next cell cycle, leading to a futile cycle of centriole formation and disintegration. Disintegration can be suppressed by paclitaxel treatment. Delta-tubulin and epsilon-tubulin physically interact, indicating that these tubulins act together to maintain triplet microtubules and that these are necessary for inheritance of centrioles from one cell cycle to the next.

Relaxation Mechanisms of 5-Azacytosine.

Science.gov (United States)

Giussani, Angelo; Merchán, Manuela; Gobbo, João Paulo; Borin, Antonio Carlos

2014-09-09

The photophysics and deactivation pathways of the noncanonical 5-azacytosine nucleobase were studied using the CASPT2//CASSCF protocol. One of the most significant differences with respect to the parent molecule cytosine is the presence of a dark (1)(nNπ*) excited state placed energetically below the bright excited state (1)(ππ*) at the Franck-Condon region. The main photoresponse of the system is a presumably efficient radiationless decay back to the original ground state, mediated by two accessible conical intersections involving a population transfer from the (1)(ππ*) and the (1)(nNπ*) states to the ground state. Therefore, a minor contribution of the triplet states in the photophysics of the system is expected, despite the presence of a deactivation path leading to the lowest (3)(ππ*) triplet state. The global scenario on the photophysics and photochemistry of the 5-azacytosine system gathered on theoretical grounds is consistent with the available experimental data, taking especially into account the low values of the singlet-triplet intersystem crossing and fluorescence quantum yields observed.

EVALUATION OF PLEIADES-1A TRIPLET ON TRENTO TESTFIELD

Directory of Open Access Journals (Sweden)

D. Poli

2013-05-01

Full Text Available The Pleiades mission is part of the French-Italian ORFEO system (Optical and Radar Federated Earth Observation and has the aim to provide very-high resolution optical imagery from space for civilian and military needs. Within the Pleiades evaluation program, the 3DOM Unit at the Bruno Kessler Foundation in Trento (Italy received a triplet by Pleiades-1A over Trento testfield for research purposes. The images composing the triplet were acquired on August 28, 2012 with across-track angles close to nadir and alongtrack angles of 18°, -13° and 13° in average with respect to the flight direction (Fig. 1 and a mean GSD between 0.72 m and 0.78 m. The aim of this paper is to investigate the quality of the Pleiades triplet and derived Digital Surface Model (DSM. The image analysis was conducted by evaluating the radiometric properties of the images (noise characteristics, image artifacts, spilling and the geometric accuracy. After image orientation, three DSMs were generated with advanced image matching algorithms using two image combinations and the triplet. The DSMs were compared to the reference Lidar DSM (1 m grid spacing for quality analysis in areas with different characteristics (land use and cover, topography. Thanks to the availability of other very high resolution satellite imagery in the testfield, the results were compared to those previously obtained using WorldView-2 ad GeoEye-1 stereopairs acquired on the same area.

Effects of triplet Higgs bosons in long baseline neutrino experiments

Science.gov (United States)

Huitu, K.; Kärkkäinen, T. J.; Maalampi, J.; Vihonen, S.

2018-05-01

The triplet scalars (Δ =Δ++,Δ+,Δ0) utilized in the so-called type-II seesaw model to explain the lightness of neutrinos, would generate nonstandard interactions (NSI) for a neutrino propagating in matter. We investigate the prospects to probe these interactions in long baseline neutrino oscillation experiments. We analyze the upper bounds that the proposed DUNE experiment might set on the nonstandard parameters and numerically derive upper bounds, as a function of the lightest neutrino mass, on the ratio the mass MΔ of the triplet scalars, and the strength |λϕ| of the coupling ϕ ϕ Δ of the triplet Δ and conventional Higgs doublet ϕ . We also discuss the possible misinterpretation of these effects as effects arising from a nonunitarity of the neutrino mixing matrix and compare the results with the bounds that arise from the charged lepton flavor violating processes.

Rearrangements in ground and excited states

CERN Document Server

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;

TRIO (Triplet Ionospheric Observatory) Mission

Science.gov (United States)

Lee, D.; Seon, J.; Jin, H.; Kim, K.; Lee, J.; Jang, M.; Pak, S.; Kim, K.; Lin, R. P.; Parks, G. K.; Halekas, J. S.; Larson, D. E.; Eastwood, J. P.; Roelof, E. C.; Horbury, T. S.

2009-12-01

Triplets of identical cubesats will be built to carry out the following scientific objectives: i) multi-observations of ionospheric ENA (Energetic Neutral Atom) imaging, ii) ionospheric signature of suprathermal electrons and ions associated with auroral acceleration as well as electron microbursts, and iii) complementary measurements of magnetic fields for particle data. Each satellite, a cubesat for ion, neutral, electron, and magnetic fields (CINEMA), is equipped with a suprathermal electron, ion, neutral (STEIN) instrument and a 3-axis magnetometer of magnetoresistive sensors. TRIO is developed by three institutes: i) two CINEMA by Kyung Hee University (KHU) under the WCU program, ii) one CINEMA by UC Berkeley under the NSF support, and iii) three magnetometers by Imperial College, respectively. Multi-spacecraft observations in the STEIN instruments will provide i) stereo ENA imaging with a wide angle in local times, which are sensitive to the evolution of ring current phase space distributions, ii) suprathermal electron measurements with narrow spacings, which reveal the differential signature of accelerated electrons driven by Alfven waves and/or double layer formation in the ionosphere between the acceleration region and the aurora, and iii) suprathermal ion precipitation when the storm-time ring current appears. In addition, multi-spacecraft magnetic field measurements in low earth orbits will allow the tracking of the phase fronts of ULF waves, FTEs, and quasi-periodic reconnection events between ground-based magnetometer data and upstream satellite data.

Walking Down the Chalcogenic Group of the Periodic Table: From Singlet to Triplet Organic Emitters.

Science.gov (United States)

Kremer, Adrian; Aurisicchio, Claudia; De Leo, Federica; Ventura, Barbara; Wouters, Johan; Armaroli, Nicola; Barbieri, Andrea; Bonifazi, Davide

2015-10-19

The synthesis, X-ray crystal structures, ground- and excited-state UV/Vis absorption spectra, and luminescence properties of chalcogen-doped organic emitters equipped on both extremities with benzoxa-, benzothia-, benzoselena- and benzotellurazole (1X and 2X ) moieties have been reported for the first time. The insertion of the four different chalcogen atoms within the same molecular skeleton enables the investigation of only the chalcogenic effect on the organisation and photophysical properties of the material. Detailed crystal-structure analyses provide evidence of similar packing for 2O -2Se , in which the benzoazoles are engaged in π-π stacking and, for the heavier atoms, in secondary X⋅⋅⋅X and X⋅⋅⋅N bonding interactions. Detailed computational analysis shows that the arrangement is essentially governed by the interplay of van der Waals and secondary bonding interactions. Progressive quenching of the fluorescence and concomitant onset of phosphorescence features with gradually shorter lifetimes are detected as the atomic weight of the chalcogen heteroatom increases, with the tellurium-doped derivatives exhibiting only emission from the lowest triplet excited state. Notably, the phosphorescence spectra of the selenium and tellurium derivatives can be recorded even at room temperature; this is a very rare finding for fully organic emitters. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ground-state densities from the Rayleigh-Ritz variation principle and from density-functional theory.

Science.gov (United States)

Kvaal, Simen; Helgaker, Trygve

2015-11-14

The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.

Centriole triplet microtubules are required for stable centriole formation and inheritance in human cells

Science.gov (United States)

Wang, Jennifer T; Kong, Dong; Hoerner, Christian R; Loncarek, Jadranka

2017-01-01

Centrioles are composed of long-lived microtubules arranged in nine triplets. However, the contribution of triplet microtubules to mammalian centriole formation and stability is unknown. Little is known of the mechanism of triplet microtubule formation, but experiments in unicellular eukaryotes indicate that delta-tubulin and epsilon-tubulin, two less-studied tubulin family members, are required. Here, we report that centrioles in delta-tubulin and epsilon-tubulin null mutant human cells lack triplet microtubules and fail to undergo centriole maturation. These aberrant centrioles are formed de novo each cell cycle, but are unstable and do not persist to the next cell cycle, leading to a futile cycle of centriole formation and disintegration. Disintegration can be suppressed by paclitaxel treatment. Delta-tubulin and epsilon-tubulin physically interact, indicating that these tubulins act together to maintain triplet microtubules and that these are necessary for inheritance of centrioles from one cell cycle to the next. PMID:28906251

Formation of (DNA)2-LNA triplet with recombinant base recognition: A quantum mechanical study

Science.gov (United States)

Mall, Vijaya Shri; Tiwari, Rakesh Kumar

2018-05-01

The formation of DNA triple helix offers the verity of new possibilities in molecular biology. However its applications are limited to purine and pyrimidine rich sequences recognized by forming Hoogsteen/Reverse Hoogsteen triplets in major groove sites of DNA duplex. To overcome this drawback modification in bases backbone and glucose of nucleotide unit of DNA have been proposed so that the third strand base recognized by both the bases of DNA duplex by forming Recombinant type(R-type) of bonding in mixed sequences. Here we performed Quanrum Mechanical (Hartree-Fock and DFT) methodology on natural DNA and Locked Nucleic Acids(LNA) triplets using 6-31G and some other new advance basis sets. Study suggests energetically stable conformation has been observed for recombinant triplets in order of G-C*G > A-T*A > G-C*C > T-A*T for both type of triplets. Interestingly LNA leads to more stable conformation in all set of triplets, clearly suggests an important biological tool to overcome above mentioned drawbacks.

Ground state correlations and structure of odd spherical nuclei

International Nuclear Information System (INIS)

Mishev, S.; Voronov, V.V.

2008-01-01

It is well known that the Pauli principle plays a substantial role at low energies because the phonon operators are not ideal boson operators. Calculating the exact commutators between the quasiparticle and phonon operators one can take into account the Pauli principle corrections. Besides, the ground state correlations due to the quasiparticle interaction in the ground state influence the single-particle fragmentation as well. In this paper, we generalize the basic equations of the quasiparticle-phonon nuclear model to account for both effects mentioned. As an illustration of our approach, calculations on the structure of the low-lying states in 133 Ba have been performed

Ground state of the parallel double quantum dot system.

Science.gov (United States)

Zitko, Rok; Mravlje, Jernej; Haule, Kristjan

2012-02-10

We resolve the controversy regarding the ground state of the parallel double quantum dot system near half filling. The numerical renormalization group predicts an underscreened Kondo state with residual spin-1/2 magnetic moment, ln2 residual impurity entropy, and unitary conductance, while the Bethe ansatz solution predicts a fully screened impurity, regular Fermi-liquid ground state, and zero conductance. We calculate the impurity entropy of the system as a function of the temperature using the hybridization-expansion continuous-time quantum Monte Carlo technique, which is a numerically exact stochastic method, and find excellent agreement with the numerical renormalization group results. We show that the origin of the unconventional behavior in this model is the odd-symmetry "dark state" on the dots.

Exploring the triplet parameters space to optimise the final focus of the FCC-hh

CERN Document Server

AUTHOR|(CDS)2141109; Abelleira, Jose; Seryi, Andrei; Cruz Alaniz, Emilia

2017-01-01

One of the main challenges when designing final focus systems of particle accelerators is maximising the beam stay clear in the strong quadrupole magnets of the inner triplet. Moreover it is desirable to keep the quadrupoles in the triplet as short as possible for space and costs reasons but also to reduce chromaticity and simplify corrections schemes. An algorithm that explores the triplet parameter space to optimise both these aspects was written. It uses thin lenses as a first approximation and MADX for more precise calculations. In cooperation with radiation studies, this algorithm was then applied to design an alternative triplet for the final focus of the Future Circular Collider (FCC-hh).

Inhomogeneous electrochemiluminescence. II Markovian encounter theory of the phenomenon

International Nuclear Information System (INIS)

Gladkikh, V.; Burshtein, A.I.

2005-01-01

The free energy dependence of the electro-chemiluminescence quantum yield is specified, with the Markovian encounter theory accounting for the reversibility of triplet production competing with the irreversible recombination to the ground state. It is shown that diffusional ion recombination is highly inhomogeneous in space. It proceeds at either large positive ionization free energy (mainly to the triplet product) or at large negative free energy when recombination to the ground state dominates. On the contrary at medium free energies, the quasi-resonant generation of triplets is under kinetic control and therefore much more homogeneous. In this case, both recombination products are generated in comparable amounts. The multiple reversible ionization is shown to act as an independent quenching mechanism previously unknown. The role of the triplet quenching at the electrode is also specified. These effects reduce noticeably the luminescence quantum yield but only at larger triplet life times and in different free energy regions

Suppressing Energy Loss due to Triplet Exciton Formation in Organic Solar Cells: The Role of Chemical Structures and Molecular Packing

KAUST Repository

Chen, Xiankai; Wang, Tonghui; Bredas, Jean-Luc

2017-01-01

In the most efficient solar cells based on blends of a conjugated polymer (electron donor) and a fullerene derivative (electron acceptor),ultrafast formation of charge-transfer (CT) electronic states at the donor-acceptor interfaces and efficient separation of these CT states into free charges, lead to internal quantum efficiencies near 100%. However, there occur substantial energy losses due to the non-radiative recombinations of the charges, mediated by the loweset-energy (singlet and triplet) CT states; for example, such recombinations can lead to the formation of triplet excited electronic states on the polymer chains, which do not generate free charges. This issue remains a major factor limiting the power conversion efficiencies (PCE) of these devices. The recombination rates are, however, difficult to quantify experimentally. To shed light on these issues, here, an integrated multi-scale theoretical approach that combines molecular dynamics simulations with quantum chemistry calculations is employed in order to establish the relationships among chemical structures, molecular packing, and non-radiative recombination losses mediated by the lowest-energy charge-transfer states.

Suppressing Energy Loss due to Triplet Exciton Formation in Organic Solar Cells: The Role of Chemical Structures and Molecular Packing

KAUST Repository

Chen, Xiankai

2017-04-21

In the most efficient solar cells based on blends of a conjugated polymer (electron donor) and a fullerene derivative (electron acceptor),ultrafast formation of charge-transfer (CT) electronic states at the donor-acceptor interfaces and efficient separation of these CT states into free charges, lead to internal quantum efficiencies near 100%. However, there occur substantial energy losses due to the non-radiative recombinations of the charges, mediated by the loweset-energy (singlet and triplet) CT states; for example, such recombinations can lead to the formation of triplet excited electronic states on the polymer chains, which do not generate free charges. This issue remains a major factor limiting the power conversion efficiencies (PCE) of these devices. The recombination rates are, however, difficult to quantify experimentally. To shed light on these issues, here, an integrated multi-scale theoretical approach that combines molecular dynamics simulations with quantum chemistry calculations is employed in order to establish the relationships among chemical structures, molecular packing, and non-radiative recombination losses mediated by the lowest-energy charge-transfer states.

RPA ground state correlations in nuclei

International Nuclear Information System (INIS)

Lenske, H.

1990-01-01

Overcounting in the RPA theory of ground state correlations is shown to be avoided if exact rather than quasiboson commutators are used. Single particle occupation probabilities are formulated in a compact way by the RPA Green function. Calculations with large configuration spaces and realistic interactions are performed with 1p1h RPA and second RPA (SRPA) including 2p2h mixing in excited states. In 41 Ca valence hole states are found to be quenched by about 10% in RPA and up to 18% in SRPA. Contributions from low and high lying excitations and their relation to long and short range correlations in finite nuclei are investigated. (orig.)

Theoretical study of the lowest-lying electronic states of Aluminium monoiodide

International Nuclear Information System (INIS)

Taher, F.; Kabbani, A.; Ani-El Houte, W.

2004-01-01

Full text.The spectroscopic study of Aluminium monohalides, especially the Aluminium monoiodide, is important for monitoring such species in high temperature fast-flow reactors. Theoretical calculations of AlI are not available, whereas several studies have been done for the other aluminium monohalides. In this work, CAS-SCF/MRCI calculations are performed for the lowest-lying electronic states of AlI in a range of internuclear distance between 2.30 A and 2.80 A. Ab-initio calculations have been effectuated by using the computational chemistry program Molpro. The basis set used in this study for aluminium atom is that used by Langhoff for aluminium monohalides, of contractions using atomic natural orbitals and a pseudopotential is used for iode. Accurate theoretical spectroscopic constants and potential curves are obtained for the ground state X 1 Σ + and the first excited states a 3 Π and A 1 Π. The calculated values of Te, ωe, ωexe and re of these states are compatible with the experimental results. An ordering of states is represented for the lowest five predicted singlet and lowest five predicted triplet states. These results provide a big support to determine the analogy in the ordering of the electronic states in AlF, AlBr and AlI respectively at lower energies. These theoretical results identify a set of electronic singlet and triplet states unobserved experimentally

Deep blue exciplex organic light-emitting diodes with enhanced efficiency; P-type or E-type triplet conversion to singlet excitons?

Science.gov (United States)

Jankus, Vygintas; Chiang, Chien-Jung; Dias, Fernando; Monkman, Andrew P

2013-03-13

Simple trilayer, deep blue, fluorescent exciplex organic light-emitting diodes (OLEDs) are reported. These OLEDs emit from an exciplex state formed between the highest occupied molecular orbital (HOMO) of N,N'-bis(1-naphthyl)N,N'-diphenyl-1,1'-biphenyl-4,4'-diamine (NPB) and lowest unoccupied molecular orbital (LUMO) of 1,3,5-tri(1-phenyl-1H-benzo[d]imidazol-2-yl)phenyl (TPBi) and the NPB singlet manifold, yielding 2.7% external quantum efficiency at 450 nm. It is shown that the majority of the delayed emission in electroluminescence arises from P-type triplet fusion at NPB sites not E-type reverse intersystem crossing because of the presence of the NPB triplet state acting as a deep trap. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Efficient triplet application in exciplex delayed-fluorescence OLEDs using a reverse intersystem crossing mechanism based on a ΔES-T of around zero.

Science.gov (United States)

Zhang, Tianyou; Chu, Bei; Li, Wenlian; Su, Zisheng; Peng, Qi Ming; Zhao, Bo; Luo, Yongshi; Jin, Fangming; Yan, Xingwu; Gao, Yuan; Wu, Hairuo; Zhang, Feng; Fan, Di; Wang, Junbo

2014-08-13

We demonstrate highly efficient exciplex delayed-fluorescence organic light-emitting diodes (OLEDs) in which 4,4',4″-tris[3-methylphenyl(phenyl)aminotriphenylamine (m-MTDATA) and 4,7-diphenyl-1,10-phenanthroline (Bphen) were selected as donor and acceptor components, respectively. Our m-MTDATA:Bphen exciplex electroluminescence (EL) mechanism is based on reverse intersystem crossing (RISC) from the triplet to singlet excited states. As a result, an external quantum efficiency (EQE) of 7.79% at 10 mA/cm(2) was observed, which increases by 3.2 and 1.5 times over that reported in Nat. Photonics 2012, 6, 253 and Appl. Phys. Lett. 2012, 101, 023306, respectively. The high EQE would be attributed to a very easy RISC process because the energy difference between the singlet and triplet excited states is almost around zero. The verdict was proven by photoluminescence (PL) rate analysis at different temperatures and time-resolved spectral analysis. Besides, the study of the transient PL process indicates that the presence of an unbalanced charge in exciplex EL devices is responsible for the low EQE and high-efficiency roll-off. When the exciplex devices were placed in a 100 mT magnetic field, the permanently positive magnetoelectroluminescence and magnetoconductivity were observed. The magnetic properties confirm that the efficient exciplex EL only originates from delayed fluorescence via RISC processes but is not related to the triplet-triplet annihilation process.

Quenching of chlorophyll a singlets and triplets by carotenoids in light-harvesting complex of photosystem II: comparison of aggregates with trimers

Science.gov (United States)

Naqvi, K. Razi; Melø, T. B.; Raju, B. Bangar; Jávorfi, Tamás; Simidjiev, Ilian; Garab, Gyözö

1997-12-01

Laser-induced changes in the absorption spectra of isolated light-harvesting chlorophyll a/ b complex (LHC II) associated with photosystem II of higher plants have been recorded under anaerobic conditions and at ambient temperature by using multichannel detection with sub-microsecond time resolution. Difference spectra (Δ A) of LHC II aggregates have been found to differ from the corresponding spectra of trimers on two counts: (i) in the aggregates, the carotenoid (Car) triplet-triplet absorption band (Δ A>0) is red-shifted and broader; and (ii) the features attributable to the perturbation of the Qy band of a chlorophyll a (Chl a) by a nearby Car triplet are more pronounced, than in trimers. Aggregation, which is known to be accompanied by a reduction in the fluorescence yield of Chl a, is shown to cause a parallel decline in the triplet formation yield of Chl a; on the other hand, the efficiency (100%) of Chl a-to-Car transfer of triplet energy and the lifetime (9.3 μs) of Car triplets are not affected by aggregation. These findings are rationalized by postulating that the antenna Cars transact, besides light-harvesting and photoprotection, a third process: energy dissipation within the antenna. The suggestion is advanced that luteins, which are buried inside the LHC II monomers, as well as the other, peripheral, xanthophylls (neoxanthin and violaxanthin) quench the excited singlet state of Chl a by catalyzing internal conversion, a decay channel that competes with fluorescence and intersystem crossing; support for this explanation is presented by recalling reports of similar behaviour in bichromophoric model compounds in which one moiety is a Car and the other a porphyrin or a pyropheophorbide.

Room temperature phosphorimetric determination of cyanide based on triplet state energy transfer

International Nuclear Information System (INIS)

Fernandez-Argueelles, Maria Teresa; Costa-Fernandez, Jose M.; Pereiro, Rosario; Sanz-Medel, Alfredo

2003-01-01

The determination of cyanide ions in water samples by room temperature phosphorescence (RTP) detection is described. The method is based on the measurement of the RTP emission of α-bromonaphthalene (BrN). The principle of the RTP cyanide determination involves the energy transfer (ET) from the BrN phosphor molecule insensitive to the presence of cyanide (acting as a donor) to a cyanide-sensitive dye (acceptor). The RTP emission spectrum of BrN overlaps significantly with the absorption spectrum of the complex formed between copper and Cadion 2B, giving rise to a non-radiative ET from the phosphor molecules to the metal complex. The sensing of cyanide ions is based on the displacement by cyanide of the copper ions from its complex with Cadion 2B (the free chelating molecule presents a low absorbance in the region of maximum emission of the BrN phosphor). An increase in the concentration of cyanide causes a decrease on the concentration of the Cadion 2B-copper complex (acceptor) with the subsequent decrease of the absorbance in the overlapping region with the RTP spectra, resulting in higher RTP emission signals measured. Both, RTP intensities and triplet lifetimes of the BrN increased with the increase of the cyanide concentration. The calibration graphs were linear up to a concentration of 500 mg l -1 cyanide and a precision of ±2 and ±0.5% for five replicates of 50 μg l -1 of cyanide has been obtained when measuring intensities and triplet lifetimes values, respectively. A detection limit of 3 μg l -1 of cyanide was achieved under optimal reaction conditions and pH 11. The use of phosphorescence measurements (low background noise signals) resulted in an important improvement on the sensitivity of the cyanide detection higher than eight times as compared to the molecular absorption spectrophotometric method for cyanide detection based on the use of Cadion 2B-copper as cyanide-indicator. Interference studies were performed with cations and anions present in

Cluster decay of Ba isotopes from ground state and as an excited ...

Indian Academy of Sciences (India)

otherwise, inclusion of excitation energy decreases the T1/2 values. ... penetrates the nuclear barrier and reaches scission configuration after running .... between the ground-state energy levels of the parent nuclei and the ground-state energy.

Magnetic properties of singlet ground state systems

International Nuclear Information System (INIS)

Diederix, K.M.

1979-01-01

Experiments are described determining the properties of a magnetic system consisting of a singlet ground state. Cu(NO 3 ) 2 .2 1/2H 2 O has been studied which is a system of S = 1/2 alternating antiferromagnetic Heisenberg chains. The static properties, spin lattice relaxation time and field-induced antiferromagnetically ordered state measurements are presented. Susceptibility and magnetic cooling measurements of other compounds are summarised. (Auth.)

Gapless Spin-Liquid Ground State in the S =1 /2 Kagome Antiferromagnet

Science.gov (United States)

Liao, H. J.; Xie, Z. Y.; Chen, J.; Liu, Z. Y.; Xie, H. D.; Huang, R. Z.; Normand, B.; Xiang, T.

2017-03-01

The defining problem in frustrated quantum magnetism, the ground state of the nearest-neighbor S =1 /2 antiferromagnetic Heisenberg model on the kagome lattice, has defied all theoretical and numerical methods employed to date. We apply the formalism of tensor-network states, specifically the method of projected entangled simplex states, which combines infinite system size with a correct accounting for multipartite entanglement. By studying the ground-state energy, the finite magnetic order appearing at finite tensor bond dimensions, and the effects of a next-nearest-neighbor coupling, we demonstrate that the ground state is a gapless spin liquid. We discuss the comparison with other numerical studies and the physical interpretation of this result.

Long range order in the ground state of two-dimensional antiferromagnets

International Nuclear Information System (INIS)

Neves, E.J.; Perez, J.F.

1985-01-01

The existence of long range order is shown in the ground state of the two-dimensional isotropic Heisenberg antiferromagnet for S >= 3/2. The method yields also long range order for the ground state of a larger class of anisotropic quantum antiferromagnetic spin systems with or without transverse magnetic fields. (Author) [pt

Probing the spin multiplicity of gas-phase polycyclic aromatic hydrocarbons through their infrared emission spectrum: a theoretical study.

Science.gov (United States)

Falvo, Cyril; Calvo, Florent; Parneix, Pascal

2012-08-14

The anharmonic infrared emission spectrum following an optical excitation has been calculated for a variety of polycyclic aromatic hydrocarbon molecules in their ground singlet electronic state or in their triplet state. The computational protocol relies on second-order perturbation theory and involves a quartic vibrational Hamiltonian, the vibrational quantum numbers being sampled according to a Monte Carlo procedure. In the case of neutral naphthalene, the IR spectrum obtained in the (ground) singlet state differs significantly from the spectrum in the triplet state, especially for out-of-plane CH bending modes. Although not as prominent, spectral differences in larger molecules are still observable.

Probing odd-triplet contributions to the long-ranged proximity effect by scanning tunneling spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Diesch, Simon; Machon, Peter; Belzig, Wolfgang; Scheer, Elke [Universitaet Konstanz, Konstanz (Germany); Suergers, Christoph; Beckmann, Detlef [Karlsruhe Institute of Technology, Karlsruhe (Germany)

2015-07-01

In conventional superconductors, electrons are bound in singlet Cooper pairs, i.e. with opposite spin. More recently, experiments on superconductor-ferromagnet-systems have shown Cooper pairs tunneling through ferromagnetic layers, indicating Cooper pairs of equal spin, thus corresponding to a long-range triplet proximity effect. Most experimental evidence for triplet superconductivity comes from observations of the thickness dependence of the Josephson current through a ferromagnetic barrier, but there is an increasing interest in obtaining direct spectroscopic evidence. This project aims at analyzing the electronic density of states of a thin diffusive normal metal layer (Ag) coupled to a superconductor (Al) across a ferromagnetic insulator (EuS) using a scanning tunneling microscope in spectroscopy mode at 280 mK. For this purpose, we fabricated EuS films of different thicknesses and acquired spectroscopic data at different magnetic fields. We observe significant broadening of the superconductive energy gap and a variety of sub-gap structures including zero-bias conductance peaks induced by the presence of the ferromagnet.

Learning Approach on the Ground State Energy Calculation of Helium Atom

International Nuclear Information System (INIS)

Shah, Syed Naseem Hussain

2010-01-01

This research investigated the role of learning approach on the ground state energy calculation of Helium atom in improving the concepts of science teachers at university level. As the exact solution of several particles is not possible here we used approximation methods. Using this method one can understand easily the calculation of ground state energy of any given function. Variation Method is one of the most useful approximation methods in estimating the energy eigen values of the ground state and the first few excited states of a system, which we only have a qualitative idea about the wave function.The objective of this approach is to introduce and involve university teacher in new research, to improve their class room practices and to enable teachers to foster critical thinking in students.

Singlet-triplet energy differences in divalent five membered cyclic conjugated Arduengo-type carbenes XC2HN2M (M = C, Si, Ge, Sn, and Pb; X = F, Cl, Br, and I)

Science.gov (United States)

Vessally, Esmail; Dehbandi, Behnam; Ahmadi, Elaheh

2016-09-01

Singlet-triplet energy differences in Arduengo-type carbenes XC2HN2C compared and contrasted with their sila, germa, stana and plumba analogues; at B3LYP/6-311++G** level of theory. Free Gibbs energy differences between triplet (t) and singlet (s) states (Δ G(t-s)) change in the following order: plumbylenes > stannylenes > germylenes > silylenes > carbenes. The singlet states in XC2HN2C are generally more stable when the electron withdrawing groups such as-F was used at β-position. However, the singlet states in XC2N2HM (M = Si, Ge, Sn, and Pb) are generally more stable when the withdrawing groups such as-F was placed. The puckering energy is investigated for each the singlet and triplet states. The DFT calculations found the linear correlation to size of the group 14 divalent element (M), the ∠N-M-N angle, and the Δ(LUMO-HOMO) of XC2HN2M.

Thermodynamic Ground States of Complex Oxide Heterointerfaces

DEFF Research Database (Denmark)

Gunkel, F.; Hoffmann-Eifert, S.; Heinen, R. A.

2017-01-01

The formation mechanism of 2-dimensional electron gases (2DEGs) at heterointerfaces between nominally insulating oxides is addressed with a thermodynamical approach. We provide a comprehensive analysis of the thermodynamic ground states of various 2DEG systems directly probed in high temperature...

On the ground state for fractional quantum hall effect

International Nuclear Information System (INIS)

Jellal, A.

1998-09-01

In the present letter, we investigate the ground state wave function for an explicit model of electrons in an external magnetic field with specific inter-particle interactions. The excitation states of this model are also given. (author)

Energy-donor phosphorescence quenching study of triplet–triplet energy transfer between UV absorbers

International Nuclear Information System (INIS)

Kikuchi, Azusa; Nakabai, Yuya; Oguchi-Fujiyama, Nozomi; Miyazawa, Kazuyuki; Yagi, Mikio

2015-01-01

The intermolecular triplet–triplet energy transfer from a photounstable UV-A absorber, 4-tert-butyl-4′-methoxydibenzoylmethane (BMDBM), to UV-B absorbers, 2-ethylhexyl 4-methoxycinnamate (octyl methoxycinnamate, OMC), octocrylene (OCR) and dioctyl 4-methoxybenzylidenemalonate (DOMBM) has been observed using a 355 nm laser excitation in rigid solutions at 77 K. The decay curves of the energy-donor phosphorescence in the presence of the UV-B absorbers deviate from the exponential decay at the initial stage of the decay. The Stern–Volmer formulation is not valid in rigid solutions because molecular diffusion is impossible. The experimental results indicate that the rate constant of triplet–triplet energy transfer from BMDBM to the UV-B absorbers, k T–T , decreases in the following order: k T–T (BMDBM–DOMBM)>k T–T (BMDBM–OMC)≥k T–T (BMDBM–OCR). The presence of DOMBM enhances the photostability of the widely used combination of UV-A and UV-B absorbers, BMDBM and OCR. The effects of the triplet–triplet energy transfer on the photostability of BMDBM are discussed. - Highlights: • The intermolecular triplet–triplet energy transfer between UV absorbers was observed. • The phosphorescence decay deviates from exponential at the initial stage of decay. • The effects of triplet–triplet energy transfer on the photostability are discussed

The alignment of the LHC low beta triplets. Review of instrumentation and methods

International Nuclear Information System (INIS)

Coosemans, W.; Mainaud Durand, H.; Marin, A.; Quesnel, J-P.

2003-01-01

Alignment tolerances for the LHC insertions are particularly stringent regarding the low beta quadrupoles, which induce strict positioning tolerances, in a severe environment (high radiation fluxes and magnetic fields): positioning of one inner triplet with respect to the other (left/right side): ±0.5 mm (3σ), stability of the positioning of one quadrupole inside its triplet: a few microns. We propose to continuously monitor the relative position of the quadrupoles of one inner triplet with respect to a reference frame materialized by a wire and a water surface, and to use common references to link a triplet on one side to the triplet on the other side of the experiment. When the offset between real and reference position becomes too great, the quadrupole will be moved using remote motorized jacks. Instrumentation (HLS, WPS, radial measuring system, etc.) and methods will be detailed as well as the first results obtained on a cryo-magnet prototype named TAP used as test facility. The TAP is equipped with HLS linked by two types of hydraulic networks (two pipes with air and water separated, one pipe half filled), WPS and one inclinometer. It is installed on three polyurethane motorized jacks in order to study and compare servo positioning using the different sensors. (author)

Classification of matrix-product ground states corresponding to one-dimensional chains of two-state sites of nearest neighbor interactions

International Nuclear Information System (INIS)

Fatollahi, Amir H.; Khorrami, Mohammad; Shariati, Ahmad; Aghamohammadi, Amir

2011-01-01

A complete classification is given for one-dimensional chains with nearest-neighbor interactions having two states in each site, for which a matrix product ground state exists. The Hamiltonians and their corresponding matrix product ground states are explicitly obtained.

Transient photocurrent in molecular junctions: singlet switching on and triplet blocking.

Science.gov (United States)

Petrov, E G; Leonov, V O; Snitsarev, V

2013-05-14

The kinetic approach adapted to describe charge transmission in molecular junctions, is used for the analysis of the photocurrent under conditions of moderate light intensity of the photochromic molecule. In the framework of the HOMO-LUMO model for the single electron molecular states, the analytic expressions describing the temporary behavior of the transient and steady state sequential (hopping) as well as direct (tunnel) current components have been derived. The conditions at which the current components achieve their maximal values are indicated. It is shown that if the rates of charge transmission in the unbiased molecular diode are much lower than the intramolecular singlet-singlet excitation/de-excitation rate, and the threefold degenerated triplet excited state of the molecule behaves like a trap blocking the charge transmission, a possibility of a large peak-like transient switch-on photocurrent arises.

Triplet formation in the ion recombination in irradiated liquids

International Nuclear Information System (INIS)

Bartczak, W.M.; Tachiya, M.; Hummel, A.

1990-01-01

The formation of singlet and triplet excited stages in the ion recombination in groups of oppositely charged ions (or positive ions and electrons) in nonpolar liquids, as occurs in the tracks of high energy electrons, is considered. Theoretical studies on triplet formation in groups of ion pairs have thus far concentrated on the case where recombination of the negative ions with any of the positive ions in the group is equally probable (random recombination). In this paper the probability for geminate recombination (electron and parent positive ion) vs cross-recombination (an electron with a positive ion other than its parent ion) in multiple ion pair groups is calculated by computer simulation and the effect of the initial spatial configuration of the charged species is investigated. It is also shown explicitly that the probability for singlet formation as a result of cross recombination is equal to 1/4, when spin relaxation by magnetic interaction with the medium and by exchange interaction can be neglected. The effect of the preferential recombination on the singlet formation probability is illustrated and recent experimental results on singlet to triplet ratios are discussed. (author)

Dissociation energy of the ground state of NaH

International Nuclear Information System (INIS)

Huang, Hsien-Yu; Lu, Tsai-Lien; Whang, Thou-Jen; Chang, Yung-Yung; Tsai, Chin-Chun

2010-01-01

The dissociation energy of the ground state of NaH was determined by analyzing the observed near dissociation rovibrational levels. These levels were reached by stimulated emission pumping and fluorescence depletion spectroscopy. A total of 114 rovibrational levels in the ranges 9≤v '' ≤21 and 1≤J '' ≤14 were assigned to the X 1 Σ + state of NaH. The highest vibrational level observed was only about 40 cm -1 from the dissociation limit in the ground state. One quasibound state, above the dissociation limit and confined by the centrifugal barrier, was observed. Determining the vibrational quantum number at dissociation v D from the highest four vibrational levels yielded the dissociation energy D e =15 815±5 cm -1 . Based on new observations and available data, a set of Dunham coefficients and the rotationless Rydberg-Klein-Rees curve were constructed. The effective potential curve and the quasibound states were discussed.

Magnetoanisotropic spin-triplet Andreev reflection in ferromagnet-Ising superconductor junctions

Science.gov (United States)

Lv, Peng; Zhou, Yan-Feng; Yang, Ning-Xuan; Sun, Qing-Feng

2018-04-01

We theoretically study the electronic transport through a ferromagnet-Ising superconductor junction. A tight-binding Hamiltonian describing the Ising superconductor is presented. Then by combining the nonequilibrium Green's function method, the expressions of Andreev reflection coefficient and conductance are obtained. A strong magnetoanisotropic spin-triplet Andreev reflection is shown, and the magnetoanisotropic period is π instead of 2 π as in the conventional magnetoanisotropic system. We demonstrate a significant increase of the spin-triplet Andreev reflection for the single-band Ising superconductor. Furthermore, the dependence of the Andreev reflection on the incident energy and incident angle are also investigated. A complete Andreev reflection can occur when the incident energy is equal to the superconducting gap, regardless of the Fermi energy (spin polarization) of the ferromagnet. For the suitable oblique incidence, the spin-triplet Andreev reflection can be strongly enhanced. In addition, the conductance spectroscopies of both zero bias and finite bias are studied, and the influence of gate voltage, exchange energy, and spin-orbit coupling on the conductance spectroscopy are discussed in detail. The conductance exhibits a strong magnetoanisotropy with period π as the Andreev reflection coefficient. When the magnetization direction is parallel to the junction plane, a large conductance peak always emerges at the superconducting gap. This work offers a comprehensive and systematic study of the spin-triplet Andreev reflection and has an underlying application of π -periodic spin valve in spintronics.

Damages induced in lambda phage DNA by enzyme-generated triplet acetone

International Nuclear Information System (INIS)

Menck, C.F.; Cabral Neto, J.B.; Gomes, R.A.; Faljoni-Alario, A.

1985-01-01

Exposure of lambda phage to triplet acetone, generated during the aerobic oxidation of isobutanal by peroxidase, leads to genome lesions. The majority of these lesions are detected as DNA single-strand breaks only in alkaline conditions, so true breaks were not observed. Also, no sites sensitive to UV-endonuclease from Micrococcus luteus were found in DNA from treated phage. The participation of triplet acetone in the generation of such DNA damage is discussed. (Author) [pt

Comparison of the Minutiae Quadruplets and Minutiae Triplets

African Journals Online (AJOL)

Identifying distorted fingerprint images is a major problem in fingerprint recog- nition systems. Several techniques, such as the minutiae triplets technique, have been proposed ..... ference on Biometric Technology for Human. Identification IV.

Regionalization of ground motion attenuation in the conterminous United States

International Nuclear Information System (INIS)

Chung, D.H.; Bernreuter, D.L.

1979-01-01

Attenuation results from geometric spreading and from absorption. The former is almost independent of crustal geology or physiographic region. The latter depends strongly on crustal geology and the state of the earth's upper mantle. Except for very high-frequency waves, absorption does not affect ground motion at distances less than 25 to 50 km. Thus, in the near-field zone, the attenuation in the eastern United States will be similar to that in the western United States. Most of the differences in ground motion can be accounted for by differences in attenuation caused by differences in absorption. The other important factor is that for some Western earthquakes the fault breaks the earth's surface, resulting in larger ground motion. No Eastern earthquakes are known to have broken the earth's surface by faulting. The stress drop of Eastern earthquakes may be higher than for Western earthquakes of the same seismic moment, which would affect the high-frequency spectral content. This factor is believed to be of much less significance than differences in absorption in explaining the differences in ground motion between the East and the West. 6 figures

Molecular reorganization of selected quinoline derivatives in the ground and excited states—Investigations via static DFT

Science.gov (United States)

Błaziak, Kacper; Panek, Jarosław J.; Jezierska, Aneta

2015-07-01

Quinoline derivatives are interesting objects to study internal reorganizations due to the observed excited-state-induced intramolecular proton transfer (ESIPT). Here, we report on computations for selected 12 quinoline derivatives possessing three kinds of intramolecular hydrogen bonds. Density functional theory was employed for the current investigations. The metric and electronic structure simulations were performed for the ground state and first excited singlet and triplet states. The computed potential energy profiles do not show a spontaneous proton transfer in the ground state, whereas excited states exhibit this phenomenon. Atoms in Molecules (AIM) theory was applied to study the nature of hydrogen bonding, whereas Harmonic Oscillator Model of aromaticity index (HOMA) provided data of aromaticity evolution as a derivative of the bridge proton position. The AIM-based topological analysis confirmed the presence of the intramolecular hydrogen bonding. In addition, using the theory, we were able to provide a quantitative illustration of bonding transformation: from covalent to the hydrogen. On the basis of HOMA analysis, we showed that the aromaticity of both rings is dependent on the location of the bridge proton. Further, the computed results were compared with experimental data available. Finally, ESIPT occurrence was compared for the three investigated kinds of hydrogen bridges, and competition between two bridges in one molecule was studied.

Molecular reorganization of selected quinoline derivatives in the ground and excited states—Investigations via static DFT

International Nuclear Information System (INIS)

Błaziak, Kacper; Panek, Jarosław J.; Jezierska, Aneta

2015-01-01

Quinoline derivatives are interesting objects to study internal reorganizations due to the observed excited-state-induced intramolecular proton transfer (ESIPT). Here, we report on computations for selected 12 quinoline derivatives possessing three kinds of intramolecular hydrogen bonds. Density functional theory was employed for the current investigations. The metric and electronic structure simulations were performed for the ground state and first excited singlet and triplet states. The computed potential energy profiles do not show a spontaneous proton transfer in the ground state, whereas excited states exhibit this phenomenon. Atoms in Molecules (AIM) theory was applied to study the nature of hydrogen bonding, whereas Harmonic Oscillator Model of aromaticity index (HOMA) provided data of aromaticity evolution as a derivative of the bridge proton position. The AIM-based topological analysis confirmed the presence of the intramolecular hydrogen bonding. In addition, using the theory, we were able to provide a quantitative illustration of bonding transformation: from covalent to the hydrogen. On the basis of HOMA analysis, we showed that the aromaticity of both rings is dependent on the location of the bridge proton. Further, the computed results were compared with experimental data available. Finally, ESIPT occurrence was compared for the three investigated kinds of hydrogen bridges, and competition between two bridges in one molecule was studied

Quantum Distributed Ballot Scheme Based on Greenberger-Home-Zeilinger State

International Nuclear Information System (INIS)

Shi Ronghua; Wu Ying; Guo Ying; Zeng Guihua

2010-01-01

Motivated by the complementary relations of the Greenherger-Horne-Zeilinger (GHZ) entangled triplet-particle states, a novel way of realizing quantum distributed ballot scheme is proposed. The ballot information is encoded by local operations performed on the particles of entangled GHZ triplet states, which ensures the security of the present scheme. In order to guarantee the security of this scheme, the checking phase is designed in detail on the basis of the entangled GHZ triplet state. The analysis shows the security of the proposed scheme. (general)

Ab initio calculation atomics ground state wave function for interactions Ion- Atom

International Nuclear Information System (INIS)

Shojaee, F.; Bolori zadeh, M. A.

2007-01-01

Ab initio calculation atomics ground state wave function for interactions Ion- Atom Atomic wave function expressed in a Slater - type basis obtained within Roothaan- Hartree - Fock for the ground state of the atoms He through B. The total energy is given for each atom.

Relativistic configuration interaction calculation on the ground and excited states of iridium monoxide

International Nuclear Information System (INIS)

Suo, Bingbing; Yu, Yan-Mei; Han, Huixian

2015-01-01

We present the fully relativistic multi-reference configuration interaction calculations of the ground and low-lying excited electronic states of IrO for individual spin-orbit component. The lowest-lying state is calculated for Ω = 1/2, 3/2, 5/2, and 7/2 in order to clarify the ground state of IrO. Our calculation suggests that the ground state is of Ω = 1/2, which is highly mixed with 4 Σ − and 2 Π states in Λ − S notation. The two low-lying states 5/2 and 7/2 are nearly degenerate with the ground state and locate only 234 and 260 cm −1 above, respectively. The equilibrium bond length 1.712 Å and the harmonic vibrational frequency 903 cm −1 of the 5/2 state are close to the experimental measurement of 1.724 Å and 909 cm −1 , which suggests that the 5/2 state should be the low-lying state that contributes to the experimental spectra. Moreover, the electronic states that give rise to the observed transition bands are assigned for Ω = 5/2 and 7/2 in terms of the obtained excited energies and oscillator strengths

Localized states in semiconductors

International Nuclear Information System (INIS)

Sarker, A.Q.

1976-08-01

The multi-valley effective mass formalism for the asymmetric energy surfaces developed in an earlier paper is extended for the calculations of the ground state energies of isocoric donors in Ge. The impurity potential is constructed from the k-dependent dielectric function of Ge and a variational trial wave function, belonging to an irreducible representation of the point group Tsub(d) of the Hamiltonian, is used. The calculated energy levels for the singlet A 1 and the triplet T 2 symmetries of the ls states for As in Ge is found to be of the same order (-9.6 to-12.8 meV) as observed experimentally; however, the predicted E(A 1 ) - E(T 2 ) splitting is rather too small (approximately -0.5 to -0.7 meV) compared with the observed value -4.23 meV

Ramsauer effect in triplet neutron-neutron scattering

International Nuclear Information System (INIS)

Pupyshev, V.V.; Solovtsova, O.P.

1995-01-01

As we show, due to interplay of pure nuclear and magnetic moment interactions, the total cross section of triplet neutron-neutron scattering should possess a non-zero limit at E cm = 0 and a local minimum at ∼ 20 keV. 17 refs., 1 fig

X(3872) and Its Iso-Triplet Partners

OpenAIRE

Kunihiko, TERASAKI; Yukawa Institute for Theoretical Physics, Kyoto University:Institute for Theoretical Physics, Kanazawa University

2012-01-01

Decays of X(3872) and its partners as hidden-charm axial-vector tetra-quark mesons are studied. As the result, it is seen that the iso-triplet partners of X(3872) can be broad, and therefore, higher statistics will be needed to find them.

Control the length of beam trajectory with a quadruple triplet for heavy ion accelerator

International Nuclear Information System (INIS)

Zhang, Zhan; Wei, Shaoqing; Lee, Sang Jin; Kim, Do Gyun; Kim, Jang Youl

2016-01-01

Beam trajectory is needed to be controlled in heavy ion accelerator system. Quadruple magnets are widely used in heavy ion accelerator for focusing the transporting particles. A quadruple triplet system which consists of three consecutive quadrupoles, Q1, Q2 and Q3, is used to control beam trajectory at a focused position. Q1 and Q3 have symmetry with respect to Q2. The beam trajectory in magnet system is affected by higher order fields existed in real fields. For quadrupoles, the representation simulation of beam trajectory was carried out to study the beam trajectory and to estimate an effect of higher order field in triplet system. SCALA program was used to simulate the beam trajectory in OperaTM. SCALA can analyze a large number of beam trajectories at the same time by adjusting the size of finite element of the emitter. With OperaTM and MatlabTM programs, the position of focused beam spot in quadruple triplet system can be increased or decreased using evolution strategy (ES) method, therefore the length of triplet system can be controlled. Finally, the quadruple triplet system with the appropriate length and expected beam spot range was suggested in this paper

Control the length of beam trajectory with a quadruple triplet for heavy ion accelerator

Energy Technology Data Exchange (ETDEWEB)

Zhang, Zhan; Wei, Shaoqing; Lee, Sang Jin [Uiduk University, Gyeongju (Korea, Republic of); Kim, Do Gyun; Kim, Jang Youl [Rare Isotope Science Project, Institute for Basic Science, Daejeon (Korea, Republic of)

2016-12-15

Beam trajectory is needed to be controlled in heavy ion accelerator system. Quadruple magnets are widely used in heavy ion accelerator for focusing the transporting particles. A quadruple triplet system which consists of three consecutive quadrupoles, Q1, Q2 and Q3, is used to control beam trajectory at a focused position. Q1 and Q3 have symmetry with respect to Q2. The beam trajectory in magnet system is affected by higher order fields existed in real fields. For quadrupoles, the representation simulation of beam trajectory was carried out to study the beam trajectory and to estimate an effect of higher order field in triplet system. SCALA program was used to simulate the beam trajectory in OperaTM. SCALA can analyze a large number of beam trajectories at the same time by adjusting the size of finite element of the emitter. With OperaTM and MatlabTM programs, the position of focused beam spot in quadruple triplet system can be increased or decreased using evolution strategy (ES) method, therefore the length of triplet system can be controlled. Finally, the quadruple triplet system with the appropriate length and expected beam spot range was suggested in this paper.

Fetomaternal Outcome in Triplet and Quadruplet Pregnancies: A Retrospective Study

Directory of Open Access Journals (Sweden)

Maasoumeh Mirzamoradi

2017-06-01

Full Text Available Background: In recent decades, there has been a dramatic increase in the prevalence of multiple pregnancies. An important reason is the increased use of assisted reproductive techniques for conception. Despite the advances in prenatal care, maternal and neonatal morbidity and mortality caused by multiple pregnancies are still high. Aim: This study aimed to evaluate the fetomaternal complications in higher order multiple pregnancies. Design: The design is a retrospective study. Setting: Triplet and quadruplet pregnancies were investigated in this study. Methods: This study investigated the outcome of triplet and quadruplet pregnancies born alive at the Mahdiyeh hospital, Tehran, Iran from 2006 to 2015. Results: In this study, 111 triplet pregnancies and 24 quadruplet pregnancies were studied, 80% of which resulted from assisted reproductive technology. The average age of pregnancy termination was 31 weeks, the average weight of the first to third neonates was 1400 g and the average weight of the fourth neonate was 700 g. The most common reason for early termination of pregnancy was preterm labor, the most maternal complication was uterine atony and the most common neonatal complication was pre-maturity and then respiratory distress syndrome (RDS. The mean age of mother in triplets’ deliveries was significantly lower than in the quadruplets. The average weight of the first to third neonates, the average of 1st and 5th minutes Apgar score of the first neonates and the average gestational age of termination for the first and second neonates in triplets was significantly higher than in the quadruplets. Hospitalization due to preterm labor in quadruplets’ delivery was significantly higher than in triplets. Conclusion: Higher order multiple pregnancies are associated with higher maternal and neonatal complications. Mothers with such pregnancies needs more care in the prenatal period, during labor and in the postpartum period, and also their

Rearrangements in ground and excited states

CERN Document Server

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.

A Rigorous Investigation on the Ground State of the Penson-Kolb Model

Science.gov (United States)

Yang, Kai-Hua; Tian, Guang-Shan; Han, Ru-Qi

2003-05-01

By using either numerical calculations or analytical methods, such as the bosonization technique, the ground state of the Penson-Kolb model has been previously studied by several groups. Some physicists argued that, as far as the existence of superconductivity in this model is concerned, it is canonically equivalent to the negative-U Hubbard model. However, others did not agree. In the present paper, we shall investigate this model by an independent and rigorous approach. We show that the ground state of the Penson-Kolb model is nondegenerate and has a nonvanishing overlap with the ground state of the negative-U Hubbard model. Furthermore, we also show that the ground states of both the models have the same good quantum numbers and may have superconducting long-range order at the same momentum q = 0. Our results support the equivalence between these models. The project partially supported by the Special Funds for Major State Basic Research Projects (G20000365) and National Natural Science Foundation of China under Grant No. 10174002

Na{sub 2}V{sub 3}O{sub 7}: An unusual low-dimensional quantum magnet

Energy Technology Data Exchange (ETDEWEB)

Gavilano, J.L. [Laboratorium fuer Festkoerperphysik, ETHZ, CH-8093 Zurich (Switzerland)]. E-mail: gavilano@phys.ethz.ch; Felder, E. [Laboratorium fuer Festkoerperphysik, ETHZ, CH-8093 Zurich (Switzerland); Rau, D. [Laboratorium fuer Festkoerperphysik, ETHZ, CH-8093 Zurich (Switzerland); Ott, H.R. [Laboratorium fuer Festkoerperphysik, ETHZ, CH-8093 Zurich (Switzerland); Millet, P. [Centre d' Elaboration des Materiaux et d' Etudes Structurales, 29, rue J. Marvig, 31055 Toulouse Cedex (France); Mila, F. [Institute of Theoretical Physics, EPFL, CH - 1015 Lausanne (Switzerland); Cichorek, T. [Max-Planck-Institut fuer Chemische Physik fester Stoffe, 01187 Dresden (Germany); Mota, A.C. [Max-Planck-Institut fuer Chemische Physik fester Stoffe, 01187 Dresden (Germany)

2006-05-01

Results of present and previous measurements of the {sup 23}Na NMR response, dc- and ac-magnetic susceptibilities and the specific heat of Na{sub 2}V{sub 3}O{sub 7} at low temperatures suggest that this material is close to a quantum critical point (QCP) at {mu}{sub 0}H=0T. The experimental data can be explained by assuming that below 100K the localized V magnetic moments (S=12) form a collection of dimers, with a broad distribution of singlet-triplet gaps. Most of the dimers adopt a singlet ground state with gaps between 0 and 350K. A small fraction of them forms triplet ground states with gaps between 0 and 15K. The degeneracy of the triplet ground states is lifted by a phase transition at an unusually low temperature of 0.086K. Modest magnetic fields effectively quench this low-temperature state and the system is driven away from the QCP as the applied fields are enhanced to above 1T.

Reliable Prediction with Tuned Range-Separated Functionals of the Singlet-Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence (TADF)

KAUST Repository

Sun, Haitao; Zhong, Cheng; Bredas, Jean-Luc

2015-01-01

excited states. Here, we demonstrate that time-dependent density functional theory (TD-DFT) in the Tamm-Dancoff Approximation can be very successful in the calculations of the lowest singlet and triplet excitation energies and the corresponding singlet

Molecular and solid-state properties of tris-(8-hydroxyquinolate)-aluminum

International Nuclear Information System (INIS)

Martin, Richard L.; Kress, Joel D.; Campbell, I. H.; Smith, D. L.

2000-01-01

We use a hybrid density-functional-theory approach to calculate ground-state electronic properties and a time-dependent density-functional-theory approach to investigate the excited state electronic properties of molecular tris-(8-hydroxyquinolate)-aluminum, Alq. The calculated molecular results are compared with measurements on dense solid-state films of Alq. We specifically consider: the optical absorption spectrum near the fundamental absorption threshold, the ionization potential, the single-particle energy gap, the static dielectric constant, and the electric-field dependence of the electron mobility. We find that the molecular calculations can describe the optical absorption spectrum near the fundamental absorption threshold without significant corrections for solid-state effects. The energies of the triplet excited states are computed and the lowest triplet is found to lie 0.64 eV below the lowest excited singlet state. In contrast, large dielectric corrections must be included for the molecular calculations to describe the ionization potential and single-particle energy gap. When these dielectric corrections are made, using the calculated molecular polarizability, which accurately gives the measured static dielectric constant, both the ionization potential and single-particle energy gap are well described. The calculated molecular dipole moment can be used to interpret the electric-field dependence of the electron mobility. The solid-state properties, determined from the molecular calculations, are then used in a device model to describe the measured current-voltage characteristics in Alq diodes. (c) 2000 The American Physical Society

Exponentially Biased Ground-State Sampling of Quantum Annealing Machines with Transverse-Field Driving Hamiltonians.

Science.gov (United States)

Mandrà, Salvatore; Zhu, Zheng; Katzgraber, Helmut G

2017-02-17

We study the performance of the D-Wave 2X quantum annealing machine on systems with well-controlled ground-state degeneracy. While obtaining the ground state of a spin-glass benchmark instance represents a difficult task, the gold standard for any optimization algorithm or machine is to sample all solutions that minimize the Hamiltonian with more or less equal probability. Our results show that while naive transverse-field quantum annealing on the D-Wave 2X device can find the ground-state energy of the problems, it is not well suited in identifying all degenerate ground-state configurations associated with a particular instance. Even worse, some states are exponentially suppressed, in agreement with previous studies on toy model problems [New J. Phys. 11, 073021 (2009)NJOPFM1367-263010.1088/1367-2630/11/7/073021]. These results suggest that more complex driving Hamiltonians are needed in future quantum annealing machines to ensure a fair sampling of the ground-state manifold.

Triplet scalars and dark matter at the LHC

International Nuclear Information System (INIS)

Fileviez Perez, Pavel; Patel, Hiren H.; Ramsey-Musolf, Michael J.; Wang, Kai

2009-01-01

We investigate the predictions of a simple extension of the standard model where the Higgs sector is composed of one SU(2) L doublet and one real triplet. We discuss the general features of the model, including its vacuum structure, theoretical and phenomenological constraints, and expectations for Higgs collider studies. The model predicts the existence of a pair of light charged scalars and, for vanishing triplet vacuum expectation value, contains a cold dark matter candidate. When the latter possibility occurs, the charged scalars are long-lived, leading to a prediction of distinctive single charged track with missing transverse energy or double charged track events at the large hadron collider. The model predicts a significant excess of two-photon events compared to SM expectations due to the presence of a light charged scalar.

The significant role of covalency in determining the ground state of cobalt phthalocyanines molecule

Directory of Open Access Journals (Sweden)

Jing Zhou

2016-03-01

Full Text Available To shed some light on the metal 3d ground state configuration of cobalt phthalocyanines system, so far in debate, we present an investigation by X-ray absorption spectroscopy (XAS at Co L2,3 edge and theoretical calculation. The density functional theory calculations reveal highly anisotropic covalent bond between central cobalt ion and nitrogen ligands, with the dominant σ donor accompanied by weak π-back acceptor interaction. Our combined experimental and theoretical study on the Co-L2,3 XAS spectra demonstrate a robust ground state of 2A1g symmetry that is built from 73% 3d7 character and 27% 3 d 8 L ¯ ( L ¯ denotes a ligand hole components, as the first excited-state with 2Eg symmetry lies about 158 meV higher in energy. The effect of anisotropic and isotropic covalency on the ground state was also calculated and the results indicate that the ground state with 2A1g symmetry is robust in a large range of anisotropic covalent strength while a transition of ground state from 2A1g to 2Eg configuration when isotropic covalent strength increases to a certain extent. Here, we address a significant anisotropic covalent effect of short Co(II-N bond on the ground state and suggest that it should be taken into account in determining the ground state of analogous cobalt complexes.

Nuclear quadrupole moment of the 99Tc ground state

International Nuclear Information System (INIS)

Errico, Leonardo; Darriba, German; Renteria, Mario; Tang Zhengning; Emmerich, Heike; Cottenier, Stefaan

2008-01-01

By combining first-principles calculations and existing nuclear magnetic resonance (NMR) experiments, we determine the quadrupole moment of the 9/2 + ground state of 99 Tc to be (-)0.14(3)b. This confirms the value of -0.129(20)b, which is currently believed to be the most reliable experimental determination, and disagrees with two earlier experimental values. We supply ab initio calculated electric-field gradients for Tc in YTc 2 and ZrTc 2 . If this calculated information would be combined with yet to be performed Tc-NMR experiments in these compounds, the error bar on the 99 Tc ground state quadrupole moment could be further reduced

Measurement of the ground-state hyperfine splitting of antihydrogen

CERN Document Server

Juhász, B; Federmann, S

2011-01-01

The ASACUSA collaboration at the Antiproton Decelerator of CERN is planning to measure the ground-state hyperfine splitting of antihydrogen using an atomic beam line, consisting of a cusp trap as a source of partially polarized antihydrogen atoms, a radiofrequency spin-flip cavity, a superconducting sextupole magnet as spin analyser, and an antihydrogen detector. This will be a measurement of the antiproton magnetic moment, and also a test of the CPT invariance. Monte Carlo simulations predict that the antihydrogen ground-state hyperfine splitting can be determined with a relative precision of ~10−7. The first preliminary measurements of the hyperfine transitions will start in 2011.

Excited States and Photodebromination of Selected Polybrominated Diphenyl Ethers: Computational and Quantitative Structure—Property Relationship Studies

Directory of Open Access Journals (Sweden)

Jin Luo

2015-01-01

Full Text Available This paper presents a density functional theory (DFT/time-dependent DFT (TD-DFT study on the lowest lying singlet and triplet excited states of 20 selected polybrominateddiphenyl ether (PBDE congeners, with the solvation effect included in the calculations using the polarized continuum model (PCM. The results obtained showed that for most of the brominated diphenyl ether (BDE congeners, the lowest singlet excited state was initiated by the electron transfer from HOMO to LUMO, involving a π–σ* excitation. In triplet excited states, structure of the BDE congeners differed notably from that of the BDE ground states with one of the specific C–Br bonds bending off the aromatic plane. In addition, the partial least squares regression (PLSR, principal component analysis-multiple linear regression analysis (PCA-MLR, and back propagation artificial neural network (BP-ANN approaches were employed for a quantitative structure-property relationship (QSPR study. Based on the previously reported kinetic data for the debromination by ultraviolet (UV and sunlight, obtained QSPR models exhibited a reasonable evaluation of the photodebromination reactivity even when the BDE congeners had same degree of bromination, albeit different patterns of bromination.

Efficient Algorithms for Computing the Triplet and Quartet Distance Between Trees of Arbitrary Degree

DEFF Research Database (Denmark)

Brodal, Gerth Stølting; Fagerberg, Rolf; Mailund, Thomas

2013-01-01

), respectively, and counting how often the induced topologies in the two input trees are different. In this paper we present efficient algorithms for computing these distances. We show how to compute the triplet distance in time O(n log n) and the quartet distance in time O(d n log n), where d is the maximal......The triplet and quartet distances are distance measures to compare two rooted and two unrooted trees, respectively. The leaves of the two trees should have the same set of n labels. The distances are defined by enumerating all subsets of three labels (triplets) and four labels (quartets...... degree of any node in the two trees. Within the same time bounds, our framework also allows us to compute the parameterized triplet and quartet distances, where a parameter is introduced to weight resolved (binary) topologies against unresolved (non-binary) topologies. The previous best algorithm...

Reactive ground-state pathways are not ubiquitous in red/green cyanobacteriochromes.

Science.gov (United States)

Chang, Che-Wei; Gottlieb, Sean M; Kim, Peter W; Rockwell, Nathan C; Lagarias, J Clark; Larsen, Delmar S

2013-09-26

Recent characterization of the red/green cyanobacteriochrome (CBCR) NpR6012g4 revealed a high quantum yield for its forward photoreaction [J. Am. Chem. Soc. 2012, 134, 130-133] that was ascribed to the activity of hidden, productive ground-state intermediates. The dynamics of the pathways involving these ground-state intermediates was resolved with femtosecond dispersed pump-dump-probe spectroscopy, the first such study reported for any CBCR. To address the ubiquity of such second-chance initiation dynamics (SCID) in CBCRs, we examined the closely related red/green CBCR NpF2164g6 from Nostoc punctiforme. Both NpF2164g6 and NpR6012g4 use phycocyanobilin as the chromophore precursor and exhibit similar excited-state dynamics. However, NpF2164g6 exhibits a lower quantum yield of 32% for the generation of the isomerized Lumi-R primary photoproduct, compared to 40% for NpR6012g4. This difference arises from significantly different ground-state dynamics between the two proteins, with the SCID mechanism deactivated in NpF2164g6. We present an integrated inhomogeneous target model that self-consistently fits the pump-probe and pump-dump-probe signals for both forward and reverse photoreactions in both proteins. This work demonstrates that reactive ground-state intermediates are not ubiquitous phenomena in CBCRs.

Quantum ground state and single-phonon control of a mechanical resonator.

Science.gov (United States)

O'Connell, A D; Hofheinz, M; Ansmann, M; Bialczak, Radoslaw C; Lenander, M; Lucero, Erik; Neeley, M; Sank, D; Wang, H; Weides, M; Wenner, J; Martinis, John M; Cleland, A N

2010-04-01

Quantum mechanics provides a highly accurate description of a wide variety of physical systems. However, a demonstration that quantum mechanics applies equally to macroscopic mechanical systems has been a long-standing challenge, hindered by the difficulty of cooling a mechanical mode to its quantum ground state. The temperatures required are typically far below those attainable with standard cryogenic methods, so significant effort has been devoted to developing alternative cooling techniques. Once in the ground state, quantum-limited measurements must then be demonstrated. Here, using conventional cryogenic refrigeration, we show that we can cool a mechanical mode to its quantum ground state by using a microwave-frequency mechanical oscillator-a 'quantum drum'-coupled to a quantum bit, which is used to measure the quantum state of the resonator. We further show that we can controllably create single quantum excitations (phonons) in the resonator, thus taking the first steps to complete quantum control of a mechanical system.

A Ground State Tri-pí-Methane Rearrangement

Czech Academy of Sciences Publication Activity Database

Zimmerman, H. E.; Církva, Vladimír; Jiang, L.

2000-01-01

Roč. 41, č. 49 (2000), s. 9585-9587 ISSN 0040-4039 Institutional research plan: CEZ:AV0Z4072921 Keywords : tri-pi-methane * ground state Subject RIV: CC - Organic Chemistry Impact factor: 2.558, year: 2000

Many electron variational ground state of the two dimensional Anderson lattice

International Nuclear Information System (INIS)

Zhou, Y.; Bowen, S.P.; Mancini, J.D.

1991-02-01

A variational upper bound of the ground state energy of two dimensional finite Anderson lattices is determined as a function of lattice size (up to 16 x 16). Two different sets of many-electron basis vectors are used to determine the ground state for all values of the coulomb integral U. This variational scheme has been successfully tested for one dimensional models and should give good estimates in two dimensions

Mechanism for the Excited-State Multiple Proton Transfer Process of Dihydroxyanthraquinone Chromophores.

Science.gov (United States)

Zhou, Qiao; Du, Can; Yang, Li; Zhao, Meiyu; Dai, Yumei; Song, Peng

2017-06-22

The single and dual cooperated proton transfer dynamic process in the excited state of 1,5-dihydroxyanthraquinone (1,5-DHAQ) was theoretically investigated, taking solvent effects (ethanol) into account. The absorption and fluorescence spectra were simulated, and dual fluorescence exhibited, which is consistent with previous experiments. Analysis of the calculated IR and Raman vibration spectra reveals that the intramolecular hydrogen bonding interactions (O 20 -H 21 ···O 24 and O 22 -H 23 ···O 25 ) are strengthened following the excited proton transfer process. Finally, by constructing the potential energy surfaces of the ground state, first excited singlet state, and triplet state, the mechanism of the intramolecular proton transfer of 1,5-DHAQ can be revealed.

Singlet-triplet fission of carotenoid excitation in light-harvesting LH2 complexes of purple phototrophic bacteria.

Science.gov (United States)

Klenina, I B; Makhneva, Z K; Moskalenko, A A; Gudkov, N D; Bolshakov, M A; Pavlova, E A; Proskuryakov, I I

2014-03-01

The current generally accepted structure of light-harvesting LH2 complexes from purple phototrophic bacteria conflicts with the observation of singlet-triplet carotenoid excitation fission in these complexes. In LH2 complexes from the purple bacterium Allochromatium minutissimum, a drop in the efficiency of carotenoid triplet generation is demonstrated, which correlates with the extent of selective photooxidation of bacteriochlorophylls absorbing at ~850 nm. We conclude that singlet-triplet fission of carotenoid excitation proceeds with participation of these excitonically coupled bacteriochlorophylls. In the framework of the proposed mechanism, the contradiction between LH2 structure and photophysical properties of carotenoids is eliminated. The possibility of singlet-triplet excitation fission involving a third mediator molecule was not considered earlier.

Ground-state properties of a supersymmetric fermion chain

International Nuclear Information System (INIS)

Fendley, Paul; Hagendorf, Christian

2011-01-01

We analyze the ground state of a strongly interacting fermion chain with a supersymmetry. We conjecture a number of exact results, such as a hidden duality between weak and strong couplings. By exploiting a scale-free property of the perturbative expansions, we find exact expressions for the order parameters, yielding the critical exponents. We show that the ground state of this fermion chain and another model in the same universality class, the XYZ chain along a line of couplings, are both written in terms of the same polynomials. We demonstrate this explicitly for up to N = 24 sites and provide consistency checks for large N. These polynomials satisfy a recursion relation related to the Painlevé VI differential equation and, using a scale-free property of these polynomials, we derive a simple and exact formula for their N→∞ limit

Triplet superconductivity in PrOs4Sb12

International Nuclear Information System (INIS)

Maki, K.; Won, H.; Parker, David; Haas, Stephan; Izawa, K.; Matsuda, Y.

2005-01-01

Here we propose spin triplet superconductors for the A- and B-phase in PrOs 4 Sb 12 . The present model describes consistently the thermal conductivity κ zz data obtained by Izawa et al. for T>=150mK

Non-degenerated Ground States and Low-degenerated Excited States in the Antiferromagnetic Ising Model on Triangulations

Science.gov (United States)

Jiménez, Andrea

2014-02-01

We study the unexpected asymptotic behavior of the degeneracy of the first few energy levels in the antiferromagnetic Ising model on triangulations of closed Riemann surfaces. There are strong mathematical and physical reasons to expect that the number of ground states (i.e., degeneracy) of the antiferromagnetic Ising model on the triangulations of a fixed closed Riemann surface is exponential in the number of vertices. In the set of plane triangulations, the degeneracy equals the number of perfect matchings of the geometric duals, and thus it is exponential by a recent result of Chudnovsky and Seymour. From the physics point of view, antiferromagnetic triangulations are geometrically frustrated systems, and in such systems exponential degeneracy is predicted. We present results that contradict these predictions. We prove that for each closed Riemann surface S of positive genus, there are sequences of triangulations of S with exactly one ground state. One possible explanation of this phenomenon is that exponential degeneracy would be found in the excited states with energy close to the ground state energy. However, as our second result, we show the existence of a sequence of triangulations of a closed Riemann surface of genus 10 with exactly one ground state such that the degeneracy of each of the 1st, 2nd, 3rd and 4th excited energy levels belongs to O( n), O( n 2), O( n 3) and O( n 4), respectively.

λ7774 Oxygen Triplet in Open Cluster Dwarfs: Pleiades and M34

International Nuclear Information System (INIS)

Schuler, S.C.; King, J.R.; Hobbs, L.M.; Pinsonneault, M.H.

2005-01-01

We have undertaken a LTE analysis of the high-excitation 7774 A O I triplet in high-resolution, moderate signal-to-noise spectra of 15 Pleiades (HET/HRS) and 8 M34 (Keck/HIRES) open cluster dwarfs. Effective temperatures range from 5048 - 6172 K for the Pleiades sample and from 5290 - 6130 K for the M34 sample. Relative O abundances have been derived using model atmospheres interpolated from four different sets of ATLAS9 grids: with convective overshoot, without convective overshoot, with the mixing length parameter set to 0.5, and with the convective treatment of Canuto, Goldman, and Mazzitelli. In contrast to existing NLTE predictions, a dramatic increase in O I triplet abundance with decreasing temperature is seen for both clusters, regardless of atmospheric model. S I abundances of three Pleiads derived from the high-excitation λ6052.67 feature mimic the O I abundance behavior. O abundances have also been derived from the 6300 A [OI] feature in three Pleiads; the abundances exhibit a much lower mean value than the cool dwarf triplet results. These data suggest LTE abundances derived from the O I triplet for cool dwarfs (T eff =<5800 K) should be viewed with caution

Correlation induced paramagnetic ground state in FeAl

Czech Academy of Sciences Publication Activity Database

Mohn, P.; Persson, C.; Blaha, P.; Schwarz, K.; Novák, Pavel; Eschrig, H.

2001-01-01

Roč. 87, č. 19 (2001), s. 196401-1-196401-4 ISSN 0031-9007 Institutional research plan: CEZ:AV0Z1010914 Keywords : FeAl * paramagnetic ground state Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 6.668, year: 2001

The use of dendrimers as high-performance shells for round-trip energy transfer: efficient trans-cis photoisomerization from an excited triplet state produced within a dendrimer shell.

Science.gov (United States)

Miura, Yousuke; Momotake, Atsuya; Takeuchi, Keiichirou; Arai, Tatsuo

2011-01-01

A series of stilbene-cored poly(benzyl ether) dendrimers with benzophenone peripheries were synthesized and their photophysical and photochemical properties were studied. Fluorescence studies revealed that singlet-singlet energy transfer (SSET) from the stilbene core to the benzophenone units took place efficiently in dendrimers of all generations. Similarly, phosphorescence and time-resolved spectroscopic measurements indicated efficient triplet-triplet energy transfer (TTET) from the benzophenone periphery to the stilbene core. Upon excitation at 310 nm, the stilbene core isomerizes via an energy round trip within the dendrimer shell. The quantum yields for the energy round trip (Φ(ERT)), defined as the product of the quantum yields of SSET, intersystem crossing, and TTET (Φ(ERT) = Φ(SS)Φ(isc)Φ(TT)), were extremely high for all generations--99%, 95% and 94% for G1, G2, and G3, respectively--which means that the excitation energy of the dendrimer core was transferred to the dendrimer periphery and back to the core almost quantitatively. The quantum yield for photoisomerization of G1-G3 via an energy round trip was higher than for other stilbene-cored dendrimers, which mainly isomerize from the excited singlet state. Photostability in the dendrimers was also demonstrated and discussed.

Intensities of the Martian N2 electron-impact excited dayglow emissions

Science.gov (United States)

Fox, Jane L.; Hać, Nicholas E. F.

2013-06-01

The first N2 emissions in the Martian dayglow were detected by the SPICAM UV spectrograph on board the Mars Express spacecraft. Intensities of the (0,5) and (0,6) Vegard-Kaplan bands were found to be about one third of those predicted more than 35 years ago. The Vegard-Kaplan band system arises from the transition from the lowest N2 triplet state (A3Σu+;v') to the electronic ground state (X1Σg+;v″). It is excited in the Martian dayglow by direct electron-impact excitation of the ground N2(X) state to the A state and by excitation to higher triplet states that populate the A state by cascading. Using revised data, we compute here updated intensities of several of the bands in the N2 triplet systems and those involving the a1Πg state, the upper state of the Lyman-Birge-Hopfield bands. We find that the predicted limb intensities for the (0,5) and (0,6) Vegard-Kaplan bands are consistent with the measured values.

Nonspherical atomic ground-state densities and chemical deformation densities from x-ray scattering

International Nuclear Information System (INIS)

Ruedenberg, K.; Schwarz, W.H.E.

1990-01-01

Presuming that chemical insight can be gained from the difference between the molecular electron density and the superposition of the ground-state densities of the atoms in a molecule, it is pointed out that, for atoms with degenerate ground states, an unpromoted ''atom in a molecule'' is represented by a specific ensemble of the degenerate atomic ground-state wave functions and that this ensemble is determined by the anisotropic local surroundings. The resulting atomic density contributions are termed oriented ground state densities, and the corresponding density difference is called the chemical deformation density. The constraints implied by this conceptual approach for the atomic density contributions are formulated and a method is developed for determining them from x-ray scattering data. The electron density of the appropriate promolecule and its x-ray scattering are derived, the determination of the parameters of the promolecule is outlined, and the chemical deformation density is formulated