WorldWideScience

Sample records for lying molecular orbitals

  1. Counting Semisimple Orbits of Finite Lie Algebras by Genus

    OpenAIRE

    Fulman, Jason

    1999-01-01

    The adjoint action of a finite group of Lie type on its Lie algebra is studied. A simple formula is conjectured for the number of split semisimple orbits of a given genus. This conjecture is proved for type A, and partial results are obtained for other types. For type A a probabilistic interpretation is given in terms of card shuffling.

  2. Application of differential-and-Lie-algebraic techniques to the orbit dynamics of cyclotrons

    International Nuclear Information System (INIS)

    Davies, W.G.; Douglas, S.R.; Pusch, G.D.; Lee-Whiting, G.E.

    1991-01-01

    A new orbit-dynamics code, DACYC, is being developed for the TASCC superconducting cyclotron. DACYC makes use of differential algebra and Lie Algebra to calculate and analyze partial, one-and/or multi-turn maps to very high order. Accurate, three-dimensional, analytic models of the magnetic and RF fields are used, which satisfy Maxwell's equations exactly. The maps can be analyzed with normal-form methods or to produce linear or high-order phase-space plots

  3. Molecular Electronic Terms and Molecular Orbital Configurations.

    Science.gov (United States)

    Mazo, R. M.

    1990-01-01

    Discussed are the molecular electronic terms which can arise from a given electronic configuration. Considered are simple cases, molecular states, direct products, closed shells, and open shells. Two examples are provided. (CW)

  4. Nucleon molecular orbitals and the transition mechanism between molecular orbitals in nucleus-nucleus collisions

    International Nuclear Information System (INIS)

    Imanishi, B.; Misono, S.; von Oertzen, W.; Voit, H.

    1988-08-01

    The molecular orbitals of the nucleon(s) in nucleus-nucleus collisions are dynamically defined as a linear combination of nucleon single-particle orbits (LCNO) in a rotating frame by using the coupled-reaction-channel (CRC) theory. Nucleon molecular orbitals and the promotions of nucleon, - especially due to the Landau-Zener radial coupling are discussed with the method above mentioned. (author)

  5. Molecular orbital calculations using chemical graph theory

    CERN Document Server

    Dias, Jerry Ray

    1993-01-01

    Professor John D. Roberts published a highly readable book on Molecular Orbital Calculations directed toward chemists in 1962. That timely book is the model for this book. The audience this book is directed toward are senior undergraduate and beginning graduate students as well as practicing bench chemists who have a desire to develop conceptual tools for understanding chemical phenomena. Although, ab initio and more advanced semi-empirical MO methods are regarded as being more reliable than HMO in an absolute sense, there is good evidence that HMO provides reliable relative answers particularly when comparing related molecular species. Thus, HMO can be used to rationalize electronic structure in 1t-systems, aromaticity, and the shape use HMO to gain insight of simple molecular orbitals. Experimentalists still into subtle electronic interactions for interpretation of UV and photoelectron spectra. Herein, it will be shown that one can use graph theory to streamline their HMO computational efforts and to arrive...

  6. A comparison between star products on regular orbits of compact Lie groups

    International Nuclear Information System (INIS)

    Fioresi, R.; Lledo, M.A.

    2002-01-01

    In this paper, an algebraic and a differential star product defined on a regular coadjoint orbit of a compact semisimple group are compared. It has been proved that there is an injective algebra homomorphism between the algebra of polynomials with the algebraic star product and the algebra of differential functions with the differential star product structure. (author)

  7. Molecular orbitals for properties and spectroscopies

    Energy Technology Data Exchange (ETDEWEB)

    Robert, Vincent [Laboratoire de Chimie Quantique, Institut de Chimie, Université de Strasbourg, 1 rue Blaise Pascal 67000 Strasbourg-France (France); Domingo, Alex [Quantum Chemistry and Physical Chemistry Celestijnenlaan 200f, 3001 Heverlee - Belgium (Belgium); Braunstein, Pierre; Danopoulos, Andreas; Monakhov, Kirill [Laboratoire de Chimie de Coordination, Institut de Chimie, Université de Strasbourg, 4 rue Blaise Pascal 67081 Strasbourg-France (France)

    2015-12-31

    The description and clarification of spectroscopies and properties goes through ab initio calculations. Wave function based calculations (CASSCF/CASPT2) are particularly appealing since they offer spectroscopic accuracy and means of interpretation. we performed such calculations to elucidate the origin of unusual structural changes and intramolecular electron transfer phenomenon. Based on optimized molecular orbitals and a reading of the multireference wave function, it is suggested that intimate interactions are likely to considerably modify the standard pictures. A so-called PIMA (polarization-induced metalâĹŠarene) interaction similar to the more familiar anion-π interaction is responsible for a significant deviation from sp{sup 3} geometry and an energetic stabilization of 50 kJ/mol in Cr(II) benzyl organometallic complexes. In a similar fashion, it is proposed that the energetic profile of the IVCT (inter valence charge transfer) exhibits strong similarities to the Marcus’ theory, suggesting a response behaviour of the ensemble of electrons as electron transfer occurs in Fe{sup 2+}/Fe{sup 3+} bimetallic compound. The electronic reorganization induced by the IVCT process accounts for 11.8 eV, a very large effect that reduces the transfer energy down to 0.89 eV, in very good agreement with experiments.

  8. Periodic orbits of the hydrogen molecular ion and their quantization

    International Nuclear Information System (INIS)

    Duan, Y.; Yuan, J.; Bao, C.

    1995-01-01

    In a classical study of the hydrogen molecular ion beyond the Born-Oppenheimer approximation (BOA), we have found that segments of trajectories resemble that of the Born-Oppenheimer approximation periodic orbits. The importance of this fact to the classical understanding of chemical bonding leads us to a systematic study of the periodic orbits of the planar hydrogen molecular ion within the BOA. Besides introducing a classification scheme for periodic orbits, we discuss the convergence properties of families of periodic orbits and their bifurcation patterns according to their types. Semiclassical calculations of the density of states based on these periodic orbits yield results in agreement with the exact quantum eigenvalues of the hydrogen molecular ion system

  9. Theoretical study of the low-lying electronic states of magnesium sulfide cation including spin-orbit interaction

    Science.gov (United States)

    Chen, Peng; Wang, Ning; Li, Song; Chen, Shan-Jun

    2017-11-01

    Highly correlated ab initio calculations have been performed for an accurate determination of electronic structures and spectroscopic features for the low-lying electronic states of the MgS+ cation. The potential energy curves for the four Λ-S states correlating to the lowest dissociation asymptote are studied for the first time. Four Λ-S states split into nine Ω states through the spin-orbit coupling effect. Accurate spectroscopic constants are deduced for all bound states. The spin-orbit couplings and the transition dipole moments, as well as the PECs, are utilized to calculate Franck-Condon factors and radiative lifetimes of the vibrational levels. To verify our computational accuracy, analogous calculations for the ground state of MgS are also carried out, and our derived results are in reasonable agreement with available experimental data. In addition, photoelectron spectrum of MgS has been simulated. The predictive results are anticipated to serve as guidelines for further researches such as assisting laboratorial detections and analyzing observed spectrum.

  10. Ab initio calculation on the low-lying excited states of Si2+ cation including spin–orbit coupling

    International Nuclear Information System (INIS)

    Liu, Yanlei; Zhai, Hongsheng; Zhang, Xiaomei; Liu, Yufang

    2013-01-01

    Highlights: • 24 Λ–S states are correlated to the dissociation limit of Si( 3 P g ) + Si + ( 2 P u ) are first reported. • The dissociation energies of the calculated electronic states are predicted in our work. • It is first time that the entire 54 Ω states generated from the 24 Λ–S states have been studied. • PECs of Λ–S and Ω states are depicted with the aid of avoided crossing rule between the same symmetry. - Abstract: Ab initio all-electron relativistic calculations of the low-lying excited states of Si 2 + have been performed at MRCI+Q/AVQZ level. The calculated electronic states, including 12 doublet and 12 quartet Λ–S states, are correlated to the dissociation limit of Si( 3 P g ) + Si + ( 2 P u ). Spin–orbit interaction is taken into account via the state interaction approach with the full Breit-Pauli Hamiltonian, which causes the entire 24 Λ–S states to split into 54 Ω states. This is the first time that spin–orbit coupling (SOC) calculation has been performed on Si 2 + . The obtained potential energy curves (PECs) of Λ–S and Ω states are respectively depicted with the aid of the avoided crossing rule between the same symmetry. The spectroscopic constants of the bound Λ–S and Ω states are determined, and excellent agreements with the latest theoretical results are achieved

  11. Complex molecular orbital method: open-shell theory

    International Nuclear Information System (INIS)

    Hendekovic, J.

    1976-01-01

    A singe-determinant open-shell formalism for complex molecular orbitals is developed. An iterative algorithm for solving the resulting secular equations is constructed. It is based on a sequence of similarity transformations and matrix triangularizations

  12. The rotational barrier in ethane: a molecular orbital study.

    Science.gov (United States)

    Quijano-Quiñones, Ramiro F; Quesadas-Rojas, Mariana; Cuevas, Gabriel; Mena-Rejón, Gonzalo J

    2012-04-20

    The energy change on each Occupied Molecular Orbital as a function of rotation about the C-C bond in ethane was studied using the B3LYP, mPWB95 functional and MP2 methods with different basis sets. Also, the effect of the ZPE on rotational barrier was analyzed. We have found that σ and π energies contribution stabilize a staggered conformation. The σ(s) molecular orbital stabilizes the staggered conformation while the stabilizes the eclipsed conformation and destabilize the staggered conformation. The π(z) and molecular orbitals stabilize both the eclipsed and staggered conformations, which are destabilized by the π(v) and molecular orbitals. The results show that the method of calculation has the effect of changing the behavior of the energy change in each Occupied Molecular Orbital energy as a function of the angle of rotation about the C-C bond in ethane. Finally, we found that if the molecular orbital energy contribution is deleted from the rotational energy, an inversion in conformational preference occurs.

  13. The Rotational Barrier in Ethane: A Molecular Orbital Study

    Directory of Open Access Journals (Sweden)

    Gonzalo J. Mena-Rejón

    2012-04-01

    Full Text Available The energy change on each Occupied Molecular Orbital as a function of rotation about the C-C bond in ethane was studied using the B3LYP, mPWB95 functional and MP2 methods with different basis sets. Also, the effect of the ZPE on rotational barrier was analyzed. We have found that σ and π energies contribution stabilize a staggered conformation. The σs molecular orbital stabilizes the staggered conformation while the  stabilizes the eclipsed conformation and destabilize the staggered conformation. The πz and  molecular orbitals stabilize both the eclipsed and staggered conformations, which are destabilized by the πv and  molecular orbitals. The results show that the method of calculation has the effect of changing the behavior of the energy change in each Occupied Molecular Orbital energy as a function of the angle of rotation about the C–C bond in ethane. Finally, we found that if the molecular orbital energy contribution is deleted from the rotational energy, an inversion in conformational preference occurs.

  14. Tunneling anisotropic magnetoresistance via molecular π orbitals of Pb dimers

    Science.gov (United States)

    Schöneberg, Johannes; Ferriani, Paolo; Heinze, Stefan; Weismann, Alexander; Berndt, Richard

    2018-01-01

    Pb dimers on a ferromagnetic surface are shown to exhibit large tunneling anisotropic magnetoresistance (TAMR) due to molecular π orbitals. Dimers oriented differently with respect to the magnetization directions of a ferromagnetic Fe double layer on W(110) were made with a scanning tunneling microscope. Depending on the dimer orientations, TAMR is absent or as large as 20% at the Fermi level. General arguments and first-principles calculations show that mixing of molecular orbitals due to spin-orbit coupling, which leads to TAMR, is maximal when the magnetization is oriented parallel to the dimer axis.

  15. Molecular integrals for slater type orbitals using coulomb sturmians

    DEFF Research Database (Denmark)

    Avery, James Emil; Avery, John Scales

    2014-01-01

    The use of Slater type orbitals in molecular calculations is hindered by the slowness of integral evaluation. In the present paper, we introduce a method for overcoming this problem by expanding STO's in terms of Coulomb Sturmians, for which the problem of evaluating molecular integrals rapidly has...

  16. Assessing the Bonding Properties of Individual Molecular Orbitals

    OpenAIRE

    Robinson, PJ; Alexandrova, AN

    2015-01-01

    © 2015 American Chemical Society. Molecular orbitals (MOs), while one of the most widely used representations of the electronic structure of a system, are often too complex to intuit properties. Aside from the simplest of cases, it is not necessarily possible to visually tell which orbitals are bonding or antibonding along particular directions, especially in cases of highly delocalized and nontrivial bonding like metal clusters or solids. We propose a method for easily assessing and comparin...

  17. Manipulating localized molecular orbitals by single-atom contacts.

    Science.gov (United States)

    Wang, Weihua; Shi, Xingqiang; Lin, Chensheng; Zhang, Rui Qin; Minot, Christian; Van Hove, Michel A; Hong, Yuning; Tang, Ben Zhong; Lin, Nian

    2010-09-17

    We have fabricated atom-molecule contacts by attachment of single Cu atoms to terpyridine side groups of bis-terpyridine tetra-phenyl ethylene molecules on a Cu(111) surface. By means of scanning tunneling microscopy, spectroscopy, and density functional calculations, we have found that, due to the localization characteristics of molecular orbitals, the Cu-atom contact modifies the state localized at the terpyridine side group which is in contact with the Cu atom but does not affect the states localized at other parts of the molecule. These results illustrate the contact effects at individual orbitals and offer possibilities to manipulate orbital alignments within molecules.

  18. Theoretical study on the low-lying excited states of the phosphorus monoiodide (PI) including the spin-orbit coupling

    Science.gov (United States)

    Zhang, Xiaomei; Liu, Xiaoting; Liang, Guiying; Li, Rui; Xu, Haifeng; Yan, Bing

    2016-01-01

    The potential energy curves (PECs) of the 22 Λ-S states of the phosphorus monoiodide (PI) molecule have been calculated at the level of MRCI+Q method with correlation-consistent quadruple-ζ quality basis set. The spectroscopic constants of the bound states are determined, which well reproduce the available measurements. The metastable a1Δ state has been reported for the first time, which lies between the X3Σ- and b1Σ+ states and have much deeper well than the ground state. The R-dependent spin-orbit (SO) matrix elements are calculated with the full-electron Breit-Pauli operator. Based on the SO matrix elements, the perturbations that the 23Π state may suffer from are analyzed in detail. The SOC effect makes the original Λ-S states split into 51 Ω states. In the zero-field splitting of the ground state X3Σ-, the spin-spin coupling contribution (2.23 cm-1) is found to be much smaller compared to the spin-orbit coupling contribution (50 cm-1). The avoided crossings between the Ω states lead to much shallower potential wells and the change of dissociation relationships of the states. The Ω-state wavefunctions are analyzed depending on their Λ-S compositions, showing the strong interactions among several quasidegenerate Λ-S states of the same total SO symmetry. The transition properties including electric dipole (E1), magnetic dipole (M1), and electric quadrupole (E2) transition moments (TMs), the Franck-Condon factors, the transition probabilities and the radiative lifetimes are computed for the transitions between Ω components of a1Δ and b1Σ+ states and ground state. The transition probabilities induced by the E1, E2, and M1 transitions are evaluated. The E2 makes little effect on transition probabilities. In contrast, the E1 transition makes the main contribution to the transition probability and the M1 transition also brings the influence that cannot be neglected. Finally, the radiative lifetimes are determined with the transition moments including E

  19. Predissociation of high-lying Rydberg states of molecular iodine via ion-pair states

    Energy Technology Data Exchange (ETDEWEB)

    Bogomolov, Alexandr S. [Institute of Chemical Kinetics and Combustion, Institutskaya Str. 3, Novosibirsk 630090 (Russian Federation); Grüner, Barbara; Mudrich, Marcel [Physikalisches Institut, Universität Freiburg, D-79104 Freiburg (Germany); Kochubei, Sergei A. [Institute of Semiconductor Physics, ac. Lavrent' yev ave., 13, Novosibirsk 630090 (Russian Federation); Baklanov, Alexey V. [Institute of Chemical Kinetics and Combustion, Institutskaya Str. 3, Novosibirsk 630090 (Russian Federation); Novosibirsk State University, Pirogova Str. 2, Novosibirsk 630090 (Russian Federation)

    2014-03-28

    Velocity map imaging of the photofragments arising from two-photon photoexcitation of molecular iodine in the energy range 73 500–74 500 cm{sup −1} covering the bands of high-lying gerade Rydberg states [{sup 2}Π{sub 1/2}]{sub c}6d;0{sub g}{sup +} and [{sup 2}Π{sub 1/2}]{sub c}6d;2{sub g} has been applied. The ion signal was dominated by the atomic fragment ion I{sup +}. Up to 5 dissociation channels yielding I{sup +} ions with different kinetic energies were observed when the I{sub 2} molecule was excited within discrete peaks of Rydberg states and their satellites in this region. One of these channels gives rise to images of I{sup +} and I{sup −} ions with equal kinetic energy indicating predissociation of I{sub 2} via ion-pair states. The contribution of this channel was up to about 50% of the total I{sup +} signal. The four other channels correspond to predissociation via lower lying Rydberg states giving rise to excited iodine atoms providing I{sup +} ions by subsequent one-photon ionization by the same laser pulse. The ratio of these channels varied from peak to peak in the spectrum but their total ionic signal was always much higher than the signal of (2 + 1) resonance enhanced multi-photon ionization of I{sub 2}, which was previously considered to be the origin of ionic signal in this spectral range. The first-tier E0{sub g}{sup +} and D{sup ′}2{sub g} ion-pair states are concluded to be responsible for predissociation of Rydberg states [{sup 2}Π{sub 1/2}]{sub c}6d;0{sub g}{sup +} and [{sup 2}Π{sub 1/2}]{sub c}6d;2{sub g}, respectively. Further predissociation of these ion-pair states via lower lying Rydberg states gives rise to excited I(5s{sup 2}5p{sup 4}6s{sup 1}) atoms responsible for major part of ion signal. The isotropic angular distribution of the photofragment recoil directions observed for all channels indicates that the studied Rydberg states are long-lived compared with the rotational period of the I{sub 2} molecule.

  20. A combined reaction class approach with integrated molecular orbital+molecular orbital (IMOMO) methodology: A practical tool for kinetic modeling

    International Nuclear Information System (INIS)

    Truong, Thanh N.; Maity, Dilip K.; Truong, Thanh-Thai T.

    2000-01-01

    We present a new practical computational methodology for predicting thermal rate constants of reactions involving large molecules or a large number of elementary reactions in the same class. This methodology combines the integrated molecular orbital+molecular orbital (IMOMO) approach with our recently proposed reaction class models for tunneling. With the new methodology, we show that it is possible to significantly reduce the computational cost by several orders of magnitude while compromising the accuracy in the predicted rate constants by less than 40% over a wide range of temperatures. Another important result is that the computational cost increases only slightly as the system size increases. (c) 2000 American Institute of Physics

  1. Molecular orbitals of nucleons in nucleus-nucleus collisions

    International Nuclear Information System (INIS)

    Imanishi, B.; Oertzen, W. von.

    1986-05-01

    A formalism for the dynamical treatment of the molecular orbitals of valence nucleons in nucleus-nucleus collisions at low bombarding energy is developed with the use of the coupled-reaction-channel (CRC) method. The Coriolis coupling effects as well as the finite mass effects of the nucleon are taken into account in this model, of rotating molecular orbitals, RMO. First, the validity of the concept is examined from the view point of the multi-step processes in a standard CRC calculation for systems containing two identical [core] nuclei. The calculations show strong CRC effects particularly in the case where the mixing of different l-parity orbitals - called hybridization in atomic physics - occurs. Then, the RMO representation for active nucleons is applied to the same systems and compared to the CRC results. Its validity is investigated with respect to the radial motion (adiabaticity) and the rotation of the molecular axis (radial and rotational coupling). Characteristic molecular orbitals of covalent molecules appear as rotationally stable states (K = 1/2) with good adiabaticity. Using the RMO's we obtain a new interpretation of various scattering phenomena. Dynamically induced changes in the effective Q-values (or scaling of energies), dynamically induced moments of inertia and an dynamically induced effective (L · S) interaction are obtained as a result of the molecular orbital formation. Various experimental data on transfer and subbarrier fusion reactions are understood in terms of the RMO's and their adiabatic potentials. Landau-Zener transitions, which strongly depend on the total angular momentum of the system, definitely predict the observation of characteristic changes in the cross sections for the inelastic scattering 13 C( 12 C, 12 C) 13 C* (3.086 MeV, 1/2 + ) with the change of the bombarding energy. (author)

  2. Pinning of fullerene lowest unoccupied molecular orbital edge at the interface with standing up copper phthalocyanine

    International Nuclear Information System (INIS)

    Wang, Chenggong; Irfan, Irfan; Turinske, Alexander J.; Gao, Yongli

    2012-01-01

    The electronic structure evolution of interfaces of fullerene (C 60 ) with copper phthalocyanine (CuPc) on highly oriented pyrolitic graphite (HOPG) and on native silicon oxide has been investigated with ultra-violet photoemission spectroscopy and inverse photoemission spectroscopy. The lowest unoccupied molecular orbital edge of C 60 was found to be pinned at the interface with CuPc on SiO 2 . A substantial difference in the electron affinity of CuPc on the two substrates was observed as the orientation of CuPc is lying flat on HOPG and standing up on SiO 2 . The ionization potential and electron affinity of C 60 were not affected by the orientation of CuPc due to the spherical symmetry of C 60 molecules. We observed band bending in C 60 on the standing-up orientation of CuPc molecules, while the energy levels of C 60 on the flat lying orientation of CuPc molecules were observed to be flat. - Highlights: ► Orientation of copper phthalocyanine (CuPc) on ordered graphite and silicon oxide. ► Pinning of lowest unoccupied molecular orbital edge of C60 to the Fermi level on CuPc. ► No C60 pinning or band bending was observed on flat laying CuPc. ► Results are useful for organic photovoltaic and organic light emitting diode research.

  3. Relative Stabilities and Reactivities of Isolated Versus Conjugated Alkenes: Reconciliation Via a Molecular Orbital Approach

    Science.gov (United States)

    Sotiriou-Leventis, Chariklia; Hanna, Samir B.; Leventis, Nicholas

    1996-04-01

    The well-accepted practice of generating a pair of molecular orbitals, one of lower energy and another of higher energy than the original pair of overlapping atomic orbitals, and the concept of a particle in a one-dimensional box are implemented in a simplified, nonmathematical method that explains the relative stabilities and reactivities of alkenes with conjugated versus isolated double bonds. In this method, Huckel-type MO's of higher polyenes are constructed by energy rules of linear combination of atomic orbitals. One additional rule is obeyed: bonding molecular orbitals overlap only with bonding molecular orbitals, and antibonding molecular orbitals overlap only with antibonding molecular orbitals.

  4. On the physical interpretation of the nuclear molecular orbital energy.

    Science.gov (United States)

    Charry, Jorge; Pedraza-González, Laura; Reyes, Andrés

    2017-06-07

    Recently, several groups have extended and implemented molecular orbital (MO) schemes to simultaneously obtain wave functions for electrons and selected nuclei. Many of these schemes employ an extended Hartree-Fock approach as a first step to find approximate electron-nuclear wave functions and energies. Numerous studies conducted with these extended MO methodologies have explored various effects of quantum nuclei on physical and chemical properties. However, to the best of our knowledge no physical interpretation has been assigned to the nuclear molecular orbital energy (NMOE) resulting after solving extended Hartree-Fock equations. This study confirms that the NMOE is directly related to the molecular electrostatic potential at the position of the nucleus.

  5. Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals.

    Science.gov (United States)

    Sayfutyarova, Elvira R; Sun, Qiming; Chan, Garnet Kin-Lic; Knizia, Gerald

    2017-09-12

    We introduce the atomic valence active space (AVAS), a simple and well-defined automated technique for constructing active orbital spaces for use in multiconfiguration and multireference (MR) electronic structure calculations. Concretely, the technique constructs active molecular orbitals capable of describing all relevant electronic configurations emerging from a targeted set of atomic valence orbitals (e.g., the metal d orbitals in a coordination complex). This is achieved via a linear transformation of the occupied and unoccupied orbital spaces from an easily obtainable single-reference wave function (such as from a Hartree-Fock or Kohn-Sham calculations) based on projectors to targeted atomic valence orbitals. We discuss the premises, theory, and implementation of the idea, and several of its variations are tested. To investigate the performance and accuracy, we calculate the excitation energies for various transition-metal complexes in typical application scenarios. Additionally, we follow the homolytic bond breaking process of a Fenton reaction along its reaction coordinate. While the described AVAS technique is not a universal solution to the active space problem, its premises are fulfilled in many application scenarios of transition-metal chemistry and bond dissociation processes. In these cases the technique makes MR calculations easier to execute, easier to reproduce by any user, and simplifies the determination of the appropriate size of the active space required for accurate results.

  6. Emulating Molecular Orbitals and Electronic Dynamics with Ultracold Atoms

    Directory of Open Access Journals (Sweden)

    Dirk-Sören Lühmann

    2015-08-01

    Full Text Available In recent years, ultracold atoms in optical lattices have proven their great value as quantum simulators for studying strongly correlated phases and complex phenomena in solid-state systems. Here, we reveal their potential as quantum simulators for molecular physics and propose a technique to image the three-dimensional molecular orbitals with high resolution. The outstanding tunability of ultracold atoms in terms of potential and interaction offer fully adjustable model systems for gaining deep insight into the electronic structure of molecules. We study the orbitals of an artificial benzene molecule and discuss the effect of tunable interactions in its conjugated π electron system with special regard to localization and spin order. The dynamical time scales of ultracold atom simulators are on the order of milliseconds, which allows for the time-resolved monitoring of a broad range of dynamical processes. As an example, we compute the hole dynamics in the conjugated π system of the artificial benzene molecule.

  7. Peptide Free Energy Landscapes Calibrated by Molecular Orbital Calculations

    OpenAIRE

    Ono, S.; Kuroda, M.; Higo, J.; Kamiya, N.; Nakajima, N.; Nakamura, H.

    2002-01-01

    Free energy landscapes of peptide conformations werecalibrated by ab initiomolecular orbital calculations, after enhancedconformational sampling using the multicanonical molecular dynamicssimulations. Three different potentials of mean force for an isolateddipeptide were individually obtained using the conventional force fields,AMBER parm94, AMBER parm96, and CHARMm22. Each potential ofmean force was calibrated based on the umbrella sampling algorithm fromthe adiabatic energy map that was cal...

  8. GAUSSIAN 76: an ab initio molecular orbital program

    International Nuclear Information System (INIS)

    Binkley, J.S.; Whiteside, R.; Hariharan, P.C.; Seeger, R.; Hehre, W.J.; Lathan, W.A.; Newton, M.D.; Ditchfield, R.; Pople, J.A.

    Gaussian 76 is a general-purpose computer program for ab initio Hartree-Fock molecular orbital calculations. It can handle basis sets involving s, p and d-type gaussian functions. Certain standard sets (STO-3G, 4-31G, 6-31G*, etc.) are stored internally for easy use. Closed shell (RHF) or unrestricted open shell (UHF) wave functions can be obtained. Facilities are provided for geometry optimization to potential minima and for limited potential surface scans

  9. Molecular Orbital Principles of Oxygen-Redox Battery Electrodes.

    Science.gov (United States)

    Okubo, Masashi; Yamada, Atsuo

    2017-10-25

    Lithium-ion batteries are key energy-storage devices for a sustainable society. The most widely used positive electrode materials are LiMO 2 (M: transition metal), in which a redox reaction of M occurs in association with Li + (de)intercalation. Recent developments of Li-excess transition-metal oxides, which deliver a large capacity of more than 200 mAh/g using an extra redox reaction of oxygen, introduce new possibilities for designing higher energy density lithium-ion batteries. For better engineering using this fascinating new chemistry, it is necessary to achieve a full understanding of the reaction mechanism by gaining knowledge on the chemical state of oxygen. In this review, a summary of the recent advances in oxygen-redox battery electrodes is provided, followed by a systematic demonstration of the overall electronic structures based on molecular orbitals with a focus on the local coordination environment around oxygen. We show that a π-type molecular orbital plays an important role in stabilizing the oxidized oxygen that emerges upon the charging process. Molecular orbital principles are convenient for an atomic-level understanding of how reversible oxygen-redox reactions occur in bulk, providing a solid foundation toward improved oxygen-redox positive electrode materials for high energy-density batteries.

  10. Density functional theory, comparative vibrational spectroscopic studies, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis of Linezolid

    Science.gov (United States)

    Rajalakshmi, K.; Gunasekaran, S.; Kumaresan, S.

    2015-06-01

    The Fourier transform infrared spectra and Fourier transform Raman spectra of Linezolid have been recorded in the regions 4,000-400 and 4,000-100 cm-1, respectively. Utilizing the observed Fourier transform infrared spectra and Fourier transform Raman spectra data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, have been calculated by density functional theory with 6-31G(d,p), 6-311G(d,p) and M06-2X/6-31G(d,p) levels. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of Linezolid is reported. Mulliken's net charges have also been calculated. Ultraviolet-visible spectrum of the title molecule has also been calculated using time-dependent density functional method. Besides, molecular electrostatic potential, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis and several thermodynamic properties have been performed by the density functional theoretical method.

  11. Orbital free molecular dynamics; Approche sans orbitale des plasmas denses

    Energy Technology Data Exchange (ETDEWEB)

    Lambert, F

    2007-08-15

    The microscopic properties of hot and dense plasmas stay a field essentially studied thanks to classical theories like the One Component Plasma, models which rely on free parameters, particularly ionization. In order to investigate these systems, we have used, in this PhD work, a semi-classical model, without free parameters, that is based on coupling consistently classical molecular dynamics for the nuclei and orbital free density functional theory for the electrons. The electronic fluid is represented by a free energy entirely determined by the local density. This approximation was validated by a comparison with an ab initio technique, quantum molecular dynamics. This one is identical to the previous except for the description of the free energy that depends on a quantum-independent-particle model. Orbital free molecular dynamics was then used to compute equation of state of boron and iron plasmas in the hot and dense regime. Furthermore, comparisons with classical theories were performed on structural and dynamical properties. Finally, equation of state and transport coefficients mixing laws were studied by direct simulation of a plasma composed of deuterium and copper. (author)

  12. Polaronic and dressed molecular states in orbital Feshbach resonances

    Science.gov (United States)

    Xu, Junjun; Qi, Ran

    2018-04-01

    We consider the impurity problem in an orbital Feshbach resonance (OFR), with a single excited clock state | e ↑⟩ atom immersed in a Fermi sea of electronic ground state | g ↓⟩. We calculate the polaron effective mass and quasi-particle residue, as well as the polaron to molecule transition. By including one particle-hole excitation in the molecular state, we find significant correction to the transition point. This transition point moves toward the BCS side for increasing particle densities, which suggests that the corresponding many-body physics is similar to a narrow resonance.

  13. Mapping enzymatic catalysis using the effective fragment molecular orbital method

    DEFF Research Database (Denmark)

    Svendsen, Casper Steinmann; Fedorov, Dmitri G.; Jensen, Jan Halborg

    2013-01-01

    We extend the Effective Fragment Molecular Orbital (EFMO) method to the frozen domain approach where only the geometry of an active part is optimized, while the many-body polarization effects are considered for the whole system. The new approach efficiently mapped out the entire reaction path...... of chorismate mutase in less than four days using 80 cores on 20 nodes, where the whole system containing 2398 atoms is treated in the ab initio fashion without using any force fields. The reaction path is constructed automatically with the only assumption of defining the reaction coordinate a priori. We...

  14. Tuning the effective spin-orbit coupling in molecular semiconductors

    KAUST Repository

    Schott, Sam

    2017-05-11

    The control of spins and spin to charge conversion in organics requires understanding the molecular spin-orbit coupling (SOC), and a means to tune its strength. However, quantifying SOC strengths indirectly through spin relaxation effects has proven difficult due to competing relaxation mechanisms. Here we present a systematic study of the g-tensor shift in molecular semiconductors and link it directly to the SOC strength in a series of high-mobility molecular semiconductors with strong potential for future devices. The results demonstrate a rich variability of the molecular g-shifts with the effective SOC, depending on subtle aspects of molecular composition and structure. We correlate the above g-shifts to spin-lattice relaxation times over four orders of magnitude, from 200 to 0.15 μs, for isolated molecules in solution and relate our findings for isolated molecules in solution to the spin relaxation mechanisms that are likely to be relevant in solid state systems.

  15. Tuning the effective spin-orbit coupling in molecular semiconductors

    KAUST Repository

    Schott, Sam; McNellis, Erik R.; Nielsen, Christian B.; Chen, Hung-Yang; Watanabe, Shun; Tanaka, Hisaaki; McCulloch, Iain; Takimiya, Kazuo; Sinova, Jairo; Sirringhaus, Henning

    2017-01-01

    The control of spins and spin to charge conversion in organics requires understanding the molecular spin-orbit coupling (SOC), and a means to tune its strength. However, quantifying SOC strengths indirectly through spin relaxation effects has proven difficult due to competing relaxation mechanisms. Here we present a systematic study of the g-tensor shift in molecular semiconductors and link it directly to the SOC strength in a series of high-mobility molecular semiconductors with strong potential for future devices. The results demonstrate a rich variability of the molecular g-shifts with the effective SOC, depending on subtle aspects of molecular composition and structure. We correlate the above g-shifts to spin-lattice relaxation times over four orders of magnitude, from 200 to 0.15 μs, for isolated molecules in solution and relate our findings for isolated molecules in solution to the spin relaxation mechanisms that are likely to be relevant in solid state systems.

  16. Development of the Fragment Molecular Orbital Method for Calculating Nonlocal Excitations in Large Molecular Systems.

    Science.gov (United States)

    Fujita, Takatoshi; Mochizuki, Yuji

    2018-04-19

    We developed the fragment-based method for calculating nonlocal excitations in large molecular systems. This method is based on the multilayer fragment molecular orbital method and the configuration interaction single (CIS) wave function using localized molecular orbitals. The excited-state wave function for the whole system is described as a superposition of configuration state functions (CSFs) for intrafragment excitations and for interfragment charge-transfer excitations. The formulation and calculations of singlet excited-state Hamiltonian matrix elements in the fragment CSFs are presented in detail. The efficient approximation schemes for calculating the matrix elements are also presented. The computational efficiency and the accuracy were evaluated using the molecular dimers and molecular aggregates. We confirmed that absolute errors of 50 meV (relative to the conventional calculations) are achievable for the molecular systems in their equilibrium geometries. The perturbative electron correlation correction to the CIS excitation energies is also demonstrated. The present theory can compute a large number of excited states in large molecular systems; in addition, it allows for the systematic derivation of a model exciton Hamiltonian. These features are useful for studying excited-state dynamics in condensed molecular systems based on the ab initio electronic structure theory.

  17. Transition from direct to inverted charge transport Marcus regions in molecular junctions via molecular orbital gating

    Science.gov (United States)

    Yuan, Li; Wang, Lejia; Garrigues, Alvar R.; Jiang, Li; Annadata, Harshini Venkata; Anguera Antonana, Marta; Barco, Enrique; Nijhuis, Christian A.

    2018-04-01

    Solid-state molecular tunnel junctions are often assumed to operate in the Landauer regime, which describes essentially activationless coherent tunnelling processes. In solution, on the other hand, charge transfer is described by Marcus theory, which accounts for thermally activated processes. In practice, however, thermally activated transport phenomena are frequently observed also in solid-state molecular junctions but remain poorly understood. Here, we show experimentally the transition from the Marcus to the inverted Marcus region in a solid-state molecular tunnel junction by means of intra-molecular orbital gating that can be tuned via the chemical structure of the molecule and applied bias. In the inverted Marcus region, charge transport is incoherent, yet virtually independent of temperature. Our experimental results fit well to a theoretical model that combines Landauer and Marcus theories and may have implications for the interpretation of temperature-dependent charge transport measurements in molecular junctions.

  18. Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations.

    Science.gov (United States)

    van Meer, R; Gritsenko, O V; Baerends, E J

    2014-10-14

    In recent years, several benchmark studies on the performance of large sets of functionals in time-dependent density functional theory (TDDFT) calculations of excitation energies have been performed. The tested functionals do not approximate exact Kohn-Sham orbitals and orbital energies closely. We highlight the advantages of (close to) exact Kohn-Sham orbitals and orbital energies for a simple description, very often as just a single orbital-to-orbital transition, of molecular excitations. Benchmark calculations are performed for the statistical average of orbital potentials (SAOP) functional for the potential [J. Chem. Phys. 2000, 112, 1344; 2001, 114, 652], which approximates the true Kohn-Sham potential much better than LDA, GGA, mGGA, and hybrid potentials do. An accurate Kohn-Sham potential does not only perform satisfactorily for calculated vertical excitation energies of both valence and Rydberg transitions but also exhibits appealing properties of the KS orbitals including occupied orbital energies close to ionization energies, virtual-occupied orbital energy gaps very close to excitation energies, realistic shapes of virtual orbitals, leading to straightforward interpretation of most excitations as single orbital transitions. We stress that such advantages are completely lost in time-dependent Hartree-Fock and partly in hybrid approaches. Many excitations and excitation energies calculated with local density, generalized gradient, and hybrid functionals are spurious. There is, with an accurate KS, or even the LDA or GGA potentials, nothing problematic about the "band gap" in molecules: the HOMO-LUMO gap is close to the first excitation energy (the optical gap).

  19. Rings of Molecular Line Emission in the Disk Orbiting the Young, Close Binary V4046 Sgr

    Science.gov (United States)

    Dickson-Vandervelde, Dorothy; Kastner, Joel H.; Qi, C.; Forveille, Thierry; Hily-Blant, Pierre; Oberg, Karin; Wilner, David; Andrews, Sean; Gorti, Uma; Rapson, Valerie; Sacco, Germano; Principe, David

    2018-01-01

    We present analysis of a suite of subarcsecond ALMA Band 6 (1.1 - 1.4 mm) molecular line images of the circumbinary, protoplanetary disk orbiting V4046 Sgr. The ~20 Myr-old V4046 Sgr system, which lies a mere ~73 pc from Earth, consists of a close (separation ~10 Rsun) pair of roughly solar-mass stars that are orbited by a gas-rich crcumbinary disk extending to ~350 AU in radius. The ALMA images reveal that the molecules CO and HCN and their isotopologues display centrally peaked surface brightness morphologies, whereas the cyanide group molecules (HC3N, CH3CN), deuterated molecules (DCN, DCO+), hydrocarbons (as traced by C2H), and potential CO ice line tracers (N2H+, and H2CO) appear as a sequence of sharp and diffuse rings of increasing radii. The characteristic sizes of these molecular emission rings, which range from ~25 to >100 AU in radius, are evident in radial emission-line surface brightness profiles extracted from the deprojected disk images. We find that emission from 13CO emission transitions from optically thin to thick within ~50 AU, whereas C18O emission remains optically thin within this radius. We summarize the insight into the physical and chemical processes within this evolved protoplanetary disk that can be obtained from comparisons of the various emission-line morphologies with each other and with that of the continuum (large-grain) emission on size scales of tens of AU.This research is supported by NASA Exoplanets program grant NNX16AB43G to RIT

  20. Orbital tomography: Molecular band maps, momentum maps and the imaging of real space orbitals of adsorbed molecules

    Energy Technology Data Exchange (ETDEWEB)

    Offenbacher, Hannes; Lüftner, Daniel; Ules, Thomas; Reinisch, Eva Maria; Koller, Georg, E-mail: georg.koller@uni-graz.at; Puschnig, Peter; Ramsey, Michael G., E-mail: michael.ramsey@uni-graz.at

    2015-10-01

    Highlights: • Orbital tomography within the plane wave final state approximation. • One electron orbital predictions versus angle resolved photoemission experiment. • Geometric and electronic structure of organic thin films elucidated by ARUPS. • Influence of molecular conformation and orientation on ARUPS. • Retrieval of sexiphenyl and pentacene orbitals in real space. - Abstract: The frontier orbitals of molecules are the prime determinants of their chemical, optical and electronic properties. Arguably, the most direct method of addressing the (filled) frontier orbitals is ultra-violet photoemission spectroscopy (UPS). Although UPS is a mature technique from the early 1970s on, the angular distribution of the photoemitted electrons was thought to be too complex to be analysed quantitatively. Recently angle resolved UPS (ARUPS) work on conjugated molecules both, in ordered thick films and chemisorbed monolayers, has shown that the angular (momentum) distribution of the photocurrent from orbital emissions can be simply understood. The approach, based on the assumption of a plane wave final state is becoming known as orbital tomography. Here we will demonstrate, with selected examples of pentacene (5A) and sexiphenyl (6P), the potential of orbital tomography. First it will be shown how the full angular distribution of the photocurrent (momentum map) from a specific orbital is related to the real space orbital by a Fourier transform. Examples of the reconstruction of 5A orbitals will be given and the procedure for recovering the lost phase information will be outlined. We then move to examples of sexiphenyl where we interrogate the original band maps of thick sexiphenyl in the light of our understanding of orbital tomography that has developed since then. With comparison to theoretical simulations of the molecular band maps, the molecular conformation and orientation will be concluded. New results for the sexiphenyl monolayer on Al(1 1 0) will then be

  1. Intermediate L-K molecular orbital radiation from heavy ion collisions

    International Nuclear Information System (INIS)

    Heinig, K.H.; Jaeger, H.U.; Richter, H.; Woittennek, H.

    1975-09-01

    The structure of x-ray continua observed recently in violent collisions between intermediate mass atoms can be explained by a superposition of K molecular orbital (KMO) radiation and of an intermediate L-K molecular orbital (ILKMO) radiation of high intensity which is due to 2psigma vacancies. (author)

  2. Intermediate L-K molecular-orbital radiation from heavy ion collisions

    International Nuclear Information System (INIS)

    Heinig, K.H.; Jaeger, H.U.; Richter, H.; Woittennek, H.

    1976-01-01

    The structure of X-ray continua observed recently in violent collisions between mean-mass atoms can be explained by a superposition of K molecular orbital (KMO) radiation and an intermediate L-K molecular orbital (ILKMO) radiation of high intensity which is due to 2psigma vacancies. (Auth.)

  3. Lie algebras

    CERN Document Server

    Jacobson, Nathan

    1979-01-01

    Lie group theory, developed by M. Sophus Lie in the 19th century, ranks among the more important developments in modern mathematics. Lie algebras comprise a significant part of Lie group theory and are being actively studied today. This book, by Professor Nathan Jacobson of Yale, is the definitive treatment of the subject and can be used as a textbook for graduate courses.Chapter I introduces basic concepts that are necessary for an understanding of structure theory, while the following three chapters present the theory itself: solvable and nilpotent Lie algebras, Carlan's criterion and its

  4. Spectroscopic Parameter and Molecular Constant Investigations on Low-Lying States of BeF Radical

    Directory of Open Access Journals (Sweden)

    Jin Feng Sun

    2012-02-01

    Full Text Available The potential energy curves (PECs of X2Σ+, A2Πr and B2Σ+ states of BeF radical have been investigated using the complete active space self-consistent-field (CASSCF method, followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI approach at the correlation-consistent basis sets, cc-pV5Z for Be and aug-cc-pV6Z for F. Based on the PECs of X2Σ+, A2Πr and B2Σ+ states, the spectroscopic parameters (De, Re, ωe, ωeχe, αe and Be have also been determined in the present work. With the PECs determined at the present level of theory, vibrational states have been predicted for each state when the rotational quantum number J equals zero (J = 0. The vibrational levels, inertial rotation and centrifugal distortion constants are determined for the three states, and the classical turning points are also calculated for the X2Σ+ state. Compared with the available experiments and other theories, it can be seen that the present spectroscopic parameter and molecular constant results are more fully in agreement with the experimental findings.

  5. Lie Superalgebras

    CERN Document Server

    Papi, Paolo; Advances in Lie Superalgebras

    2014-01-01

    The volume is the outcome of the conference "Lie superalgebras," which was held at the Istituto Nazionale di Alta Matematica, in 2012. The conference gathered many specialists in the subject, and the talks held provided comprehensive insights into the newest trends in research on Lie superalgebras (and related topics like vertex algebras, representation theory and supergeometry). The book contains contributions of many leading esperts in the field and provides a complete account of the newest trends in research on Lie Superalgebras.

  6. Lie superalgebras

    International Nuclear Information System (INIS)

    Berezin, F.A.

    1977-01-01

    Generalization of the Laplace-Casimir operator theory on the Lie supergroups is considered. The main result is the formula for radial parts of the Laplace operators under some general assumptions about the Lie supergroup. In particular these assumptions are valid for the Lie suppergroups U(p,g) and C (m,n). The first one is the analogue of the unitary group, the second one is the analogue of the linear group of canonical transformations

  7. Molecular models of zinc phthalocyanines: semi-empirical molecular orbital computations and physicochemical properties studied by molecular mechanics simulations

    International Nuclear Information System (INIS)

    Gantchev, Tsvetan G.; van Lier, Johan E.; Hunting, Darel J.

    2005-01-01

    To build 3D-molecular models of Zinc-phthalocyanines (ZnPc) and to study their diverse chemical and photosensitization properties, we performed quantum mechanical molecular orbital (MO) semi-empirical (AM1) computations of the ground, excited singlet and triplet states as well as free radical (ionic) species. RHF and UHF (open shell) geometry optimizations led to near-perfect symmetrical ZnPc. Predicted ionization potentials (IP), electron affinities (EA) and lowest electronic transitions of ZnPc are in good agreement with the published experimental and theoretical data. The computation-derived D 4h /D 2h -symmetry 3D-structures of ground and excited states and free radicals of ZnPc, together with the frontier orbital energies and Mulliken electron population analysis enabled us to build robust molecular models. These models were used to predict important chemical-reactivity entities such as global electronegativity (χ), hardness (η) and local softness based on Fukui-functions analysis. Examples of molecular mechanics (MM) applications of the 3D-molecular models are presented as approaches to evaluate solvation free energy (ΔG 0 ) solv and to estimate ground- and excited- state oxidation/reduction potentials as well as intermolecular interactions and stability of ground and excited state dimers (exciplexes) and radical ion-pairs

  8. Orbits

    CERN Document Server

    Xu, Guochang

    2008-01-01

    This is the first book of the satellite era which describes orbit theory with analytical solutions of the second order with respect to all possible disturbances. Based on such theory, the algorithms of orbits determination are completely revolutionized.

  9. Destructive quantum interference in electron transport: A reconciliation of the molecular orbital and the atomic orbital perspective

    Science.gov (United States)

    Zhao, Xin; Geskin, Victor; Stadler, Robert

    2017-03-01

    Destructive quantum interference (DQI) in single molecule electronics is a purely quantum mechanical effect and is entirely defined by the inherent properties of the molecule in the junction such as its structure and symmetry. This definition of DQI by molecular properties alone suggests its relation to other more general concepts in chemistry as well as the possibility of deriving simple models for its understanding and molecular device design. Recently, two such models have gained a wide spread attention, where one was a graphical scheme based on visually inspecting the connectivity of the carbon sites in conjugated π systems in an atomic orbital (AO) basis and the other one puts the emphasis on the amplitudes and signs of the frontier molecular orbitals (MOs). There have been discussions on the range of applicability for these schemes, but ultimately conclusions from topological molecular Hamiltonians should not depend on whether they are drawn from an AO or a MO representation, as long as all the orbitals are taken into account. In this article, we clarify the relation between both models in terms of the zeroth order Green's function and compare their predictions for a variety of systems. From this comparison, we conclude that for a correct description of DQI from a MO perspective, it is necessary to include the contributions from all MOs rather than just those from the frontier orbitals. The cases where DQI effects can be successfully predicted within a frontier orbital approximation we show them to be limited to alternant even-membered hydrocarbons, as a direct consequence of the Coulson-Rushbrooke pairing theorem in quantum chemistry.

  10. Theoretical study of spin–orbit and Coriolis coupling among the low-lying states of Rb{sub 2} and Cs{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Pazyuk, Elena A.; Revina, Elena I.; Stolyarov, Andrey V., E-mail: avstol@phys.chem.msu.ru

    2015-11-25

    Highlights: • Spin–orbit and angular coupling matrix elements of Rb{sub 2} and Cs{sub 2} were ab initio calculated. • The predicted molecular parameters agree well with the most experimental counterparts. • Non-adiabatic treatment of Rb{sub 2} and Cs{sub 2} properties could be accomplished with high accuracy. - Abstract: The spin–orbit (SO) and angular (Coriolis) coupling matrix elements of rubidium and cesium dimers have been calculated between the states converging to the lowest three dissociation limits. The relevant quasi-relativistic matrix elements were evaluated for a wide range of internuclear distances and density grid in the basis of the spin-averaged wave functions corresponding to pure Hund’s coupling case (a). Both shape and energy consistent small (9-electrons) effective core pseudopotentials were used to monitor a sensitivity of the matrix elements to the particular basis set. The dynamic correlation has been taken accounted by a large scale multi-reference configuration interaction method which was applied for only two valence electrons. The l-independent core-polarization potentials were employed to take into account the residual core-valence effect. The assessment of current accuracy of the present ab initio functions is discussed by a comparison with preceding calculations and their empirical counterparts.

  11. On the basis of molecular orbitals for relativistic bound systems of many bodies

    International Nuclear Information System (INIS)

    Cook, A.H.

    1987-09-01

    The quasi-relativistic Hamiltonian for bound states of many bodies proposed in previous articles (Cook, 1986, 1987a) is shown to provide a basis for the molecular orbital scheme of constructing wavefunctions and calculating eigenenergies. (author). 5 refs

  12. A brief introduction to molecular orbital theory of simple polyatomic molecules for undergraduate chemistry students

    Directory of Open Access Journals (Sweden)

    Ione M. Baibich

    2012-01-01

    Full Text Available A simple, four-step method for better introducing undergraduate students to the fundamentals of molecular orbital (MO theory of the polyatomic molecules H2O, NH3, BH3 and SiH4 using group theory is reported. These molecules serve to illustrate the concept of ligand group orbitals (LGOs and subsequent construction of MO energy diagrams on the basis of molecular symmetry requirements.

  13. Orbital

    OpenAIRE

    Yourshaw, Matthew Stephen

    2017-01-01

    Orbital is a virtual reality gaming experience designed to explore the use of traditional narrative structure to enhance immersion in virtual reality. The story structure of Orbital was developed based on the developmental steps of 'The Hero's Journey,' a narrative pattern identified by Joseph Campbell. Using this standard narrative pattern, Orbital is capable of immersing the player quickly and completely for the entirety of play time. MFA

  14. Stable Molecular Diodes Based on π-π Interactions of the Molecular Frontier Orbitals with Graphene Electrodes.

    Science.gov (United States)

    Song, Peng; Guerin, Sarah; Tan, Sherman Jun Rong; Annadata, Harshini Venkata; Yu, Xiaojiang; Scully, Micheál; Han, Ying Mei; Roemer, Max; Loh, Kian Ping; Thompson, Damien; Nijhuis, Christian A

    2018-03-01

    In molecular electronics, it is important to control the strength of the molecule-electrode interaction to balance the trade-off between electronic coupling strength and broadening of the molecular frontier orbitals: too strong coupling results in severe broadening of the molecular orbitals while the molecular orbitals cannot follow the changes in the Fermi levels under applied bias when the coupling is too weak. Here, a platform based on graphene bottom electrodes to which molecules can bind via π-π interactions is reported. These interactions are strong enough to induce electronic function (rectification) while minimizing broadening of the molecular frontier orbitals. Molecular tunnel junctions are fabricated based on self-assembled monolayers (SAMs) of Fc(CH 2 ) 11 X (Fc = ferrocenyl, X = NH 2 , Br, or H) on graphene bottom electrodes contacted to eutectic alloy of gallium and indium top electrodes. The Fc units interact more strongly with graphene than the X units resulting in SAMs with the Fc at the bottom of the SAM. The molecular diodes perform well with rectification ratios of 30-40, and they are stable against bias stressing under ambient conditions. Thus, tunnel junctions based on graphene with π-π molecule-electrode coupling are promising platforms to fabricate stable and well-performing molecular diodes. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding

    Science.gov (United States)

    Nishimoto, Yoshio; Fedorov, Dmitri G.

    2018-02-01

    The exactly analytic gradient is derived and implemented for the fragment molecular orbital (FMO) method combined with density-functional tight-binding (DFTB) using adaptive frozen orbitals. The response contributions which arise from freezing detached molecular orbitals on the border between fragments are computed by solving Z-vector equations. The accuracy of the energy, its gradient, and optimized structures is verified on a set of representative inorganic materials and polypeptides. FMO-DFTB is applied to optimize the structure of a silicon nano-wire, and the results are compared to those of density functional theory and experiment. FMO accelerates the DFTB calculation of a boron nitride nano-ring with 7872 atoms by a factor of 406. Molecular dynamics simulations using FMO-DFTB applied to a 10.7 μm chain of boron nitride nano-rings, consisting of about 1.2 × 106 atoms, reveal the rippling and twisting of nano-rings at room temperature.

  16. Isomorphism of Intransitive Linear Lie Equations

    Directory of Open Access Journals (Sweden)

    Jose Miguel Martins Veloso

    2009-11-01

    Full Text Available We show that formal isomorphism of intransitive linear Lie equations along transversal to the orbits can be extended to neighborhoods of these transversal. In analytic cases, the word formal is dropped from theorems. Also, we associate an intransitive Lie algebra with each intransitive linear Lie equation, and from the intransitive Lie algebra we recover the linear Lie equation, unless of formal isomorphism. The intransitive Lie algebra gives the structure functions introduced by É. Cartan.

  17. Quantum chemical approaches: semiempirical molecular orbital and hybrid quantum mechanical/molecular mechanical techniques.

    Science.gov (United States)

    Bryce, Richard A; Hillier, Ian H

    2014-01-01

    The use of computational quantum chemical methods to aid drug discovery is surveyed. An overview of the various computational models spanning ab initio, density function theory, semiempirical molecular orbital (MO), and hybrid quantum mechanical (QM)/molecular mechanical (MM) methods is given and their strengths and weaknesses are highlighted, focussing on the challenge of obtaining the accuracy essential for them to make a meaningful contribution to drug discovery. Particular attention is given to hybrid QM/MM and semiempirical MO methods which have the potential to yield the necessary accurate predictions of macromolecular structure and reactivity. These methods are shown to have advanced the study of many aspects of substrate-ligand interactions relevant to drug discovery. Thus, the successful parametrization of semiempirical MO methods and QM/MM methods can be used to model noncovalent substrate-protein interactions, and to lead to improved scoring functions. QM/MM methods can be used in crystal structure refinement and are particularly valuable for modelling covalent protein-ligand interactions and can thus aid the design of transition state analogues. An extensive collection of examples from the areas of metalloenzyme structure, enzyme inhibition, and ligand binding affinities and scoring functions are used to illustrate the power of these techniques.

  18. Binding lies

    Directory of Open Access Journals (Sweden)

    Avraham eMerzel

    2015-10-01

    Full Text Available Do we feel bound by our own misrepresentations? Does one act of cheating compel the cheater to make subsequent choices that maintain the false image even at a cost? To answer these questions we employed a two-task paradigm such that in the first task the participants could benefit from false reporting of private observations whereas in the second they could benefit from making a prediction in line with their actual, rather than their previously reported observations. Thus, for those participants who inflated their report during the first task, sticking with that report for the second task was likely to lead to a loss, whereas deviating from it would imply that they had lied. Data from three experiments (total N=116 indicate that, having lied, participants were ready to suffer future loss rather than admit, even if implicitly, that they had lied.

  19. Spectral properties of minimal-basis-set orbitals: Implications for molecular electronic continuum states

    Science.gov (United States)

    Langhoff, P. W.; Winstead, C. L.

    Early studies of the electronically excited states of molecules by John A. Pople and coworkers employing ab initio single-excitation configuration interaction (SECI) calculations helped to simulate related applications of these methods to the partial-channel photoionization cross sections of polyatomic molecules. The Gaussian representations of molecular orbitals adopted by Pople and coworkers can describe SECI continuum states when sufficiently large basis sets are employed. Minimal-basis virtual Fock orbitals stabilized in the continuous portions of such SECI spectra are generally associated with strong photoionization resonances. The spectral attributes of these resonance orbitals are illustrated here by revisiting previously reported experimental and theoretical studies of molecular formaldehyde (H2CO) in combination with recently calculated continuum orbital amplitudes.

  20. [OsF6]x−: Molecular Models for Spin-Orbit Entangled Phenomena

    DEFF Research Database (Denmark)

    Pedersen, Kasper Steen; Woodruff, Daniel N.; Singh, Saurabh Kumar

    2017-01-01

    Heavy 5d elements, like osmium, feature strong spin-orbit interactions which are at the origin of exotic physical behaviors. Revealing the full potential of, for example, novel osmium oxide materials (“osmates”) is however contingent upon a detailed understanding of the local single-ion propertie...... state was elucidated; mirroring the osmium electronic structure in osmates. The realization of such molecular model systems provides a unique chemical playground to engineer materials exhibiting spin-orbit entangled phenomena....

  1. Molecular integrals for exponential-type orbitals using hyperspherical harmonics

    DEFF Research Database (Denmark)

    Avery, James Emil; Avery, John Scales

    2015-01-01

    -dimensional hypersphere. Using this projection, Fock was able to show that the Fourier transforms of Coulomb Sturmian basis functions are very simply related to four-dimensional hyperspherical harmonics.With the help of Fock's relationships and the theory of hyperspherical harmonics we are able to evaluate molecular...

  2. In silico simulations of tunneling barrier measurements for molecular orbital-mediated junctions: A molecular orbital theory approach to scanning tunneling microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Terryn, Raymond J.; Sriraman, Krishnan; Olson, Joel A., E-mail: jolson@fit.edu; Baum, J. Clayton, E-mail: cbaum@fit.edu [Department of Chemistry, Florida Institute of Technology, 150 West University Boulevard, Melbourne, Florida 32901 (United States); Novak, Mark J. [Department of Chemistry and Applied Biological Sciences, South Dakota School of Mines and Technology, 501 E. Saint Joseph Street, Rapid City, South Dakota 57701 (United States)

    2016-09-15

    A new simulator for scanning tunneling microscopy (STM) is presented based on the linear combination of atomic orbitals molecular orbital (LCAO-MO) approximation for the effective tunneling Hamiltonian, which leads to the convolution integral when applied to the tip interaction with the sample. This approach intrinsically includes the structure of the STM tip. Through this mechanical emulation and the tip-inclusive convolution model, dI/dz images for molecular orbitals (which are closely associated with apparent barrier height, ϕ{sub ap}) are reported for the first time. For molecular adsorbates whose experimental topographic images correspond well to isolated-molecule quantum chemistry calculations, the simulator makes accurate predictions, as illustrated by various cases. Distortions in these images due to the tip are shown to be in accord with those observed experimentally and predicted by other ab initio considerations of tip structure. Simulations of the tunneling current dI/dz images are in strong agreement with experiment. The theoretical framework provides a solid foundation which may be applied to LCAO cluster models of adsorbate–substrate systems, and is extendable to emulate several aspects of functional STM operation.

  3. In silico simulations of tunneling barrier measurements for molecular orbital-mediated junctions: A molecular orbital theory approach to scanning tunneling microscopy

    International Nuclear Information System (INIS)

    Terryn, Raymond J.; Sriraman, Krishnan; Olson, Joel A.; Baum, J. Clayton; Novak, Mark J.

    2016-01-01

    A new simulator for scanning tunneling microscopy (STM) is presented based on the linear combination of atomic orbitals molecular orbital (LCAO-MO) approximation for the effective tunneling Hamiltonian, which leads to the convolution integral when applied to the tip interaction with the sample. This approach intrinsically includes the structure of the STM tip. Through this mechanical emulation and the tip-inclusive convolution model, dI/dz images for molecular orbitals (which are closely associated with apparent barrier height, ϕ_a_p) are reported for the first time. For molecular adsorbates whose experimental topographic images correspond well to isolated-molecule quantum chemistry calculations, the simulator makes accurate predictions, as illustrated by various cases. Distortions in these images due to the tip are shown to be in accord with those observed experimentally and predicted by other ab initio considerations of tip structure. Simulations of the tunneling current dI/dz images are in strong agreement with experiment. The theoretical framework provides a solid foundation which may be applied to LCAO cluster models of adsorbate–substrate systems, and is extendable to emulate several aspects of functional STM operation.

  4. Reactivity of etoricoxib based on computational study of molecular orbitals, molecular electrostatic potential surface and Mulliken charge analysis

    Science.gov (United States)

    Sachdeva, Ritika; Soni, Abhinav; Singh, V. P.; Saini, G. S. S.

    2018-05-01

    Etoricoxib is one of the selective cyclooxygenase inhibitor drug which plays a significant role in the pharmacological management of arthritis and pain. The theoretical investigation of its reactivity is done using Density Functional Theory calculations. Molecular Electrostatic Potential Surface of etoricoxib and its Mulliken atomic charge distribution are used for the prediction of its electrophilic and nucleophilic sites. The detailed analysis of its frontier molecular orbitals is also done.

  5. Generalized molecular orbital theory: a limited multiconfiguration self-consistent-field-theory

    International Nuclear Information System (INIS)

    Hall, M.B.

    1981-01-01

    The generalized molecular orbital (GMO) approach is a limited type of multiconfiguration self-consistent-field (MCSCF) calculation which divides the orbitals of a closed shell molecule into four shells: doubly occupied, strongly occupied, weakly occupied, and unoccupied. The orbitals within each shell have the same occupation number and are associated with the same Fock operator. Thus, the orbital optimization is ideally suited to solution via a coupling operator. The determination of the orbitals is followed by a configuration interaction (CI) calculation within the strongly and weakly occupied shells. Results for BH 3 show a striking similarity between the GMO's and the natural orbitals (NO's) from an all singles and doubles CI calculation. Although the GMO approach would not be accurate for an entire potential surface, results for spectroscopic constants of N 2 show that it is suitable near the equilibrium geometry. This paper describes the use of the GMO technique to determine the primary orbital space, but a potentially important application may be in the determination of a secondary orbital space following a more accurate MCSCF determination of the primary space

  6. Molecular orbital study of the chemisorption of carbon monoxide on a tungsten (100) surface

    International Nuclear Information System (INIS)

    Lee, T.H.; Rabalais, J.W.

    1978-01-01

    The adsorption energies of carbon monoxide chemisorbed at various sites on a tungsten (100) surface have been calculated by extended Hueckel molecular orbital theory (EHMO). The concept of a 'surface molecule' in which CO is bonded to an array of tungsten atoms Wsub(n) has been employed. Dissociative adsorption in which C occupies a four-fold, five-coordination site and O occupies either a four- or two-fold site has been found to be the most stable form for CO on a W surface. Stable one-fold and two-fold sites of molecularly adsorbed CO have also been found in which the CO group is normal to the surface plane and the C atom is nearest the surface. Adsorption energies and molecular orbitals for the stable molecularly and dissociatively adsorbed CO sites are compared with the experimental data on various types of adsorbed CO, i.e. virgin-, α-, and β-CO. Models are suggested for each of these adsorption types. The strongest bonding interactions occur between the CO 5sigma orbital and the totally symmetric 5d and 6s orbitals of the Wsub(n) cluster. Possible mechanisms for conversion of molecularly adsorbed CO to dissociatively adsorbed CO are proposed and the corresponding activation energies are estimated. (Auth.)

  7. Field theoretic approach to dynamical orbital localization in ab initio molecular dynamics

    International Nuclear Information System (INIS)

    Thomas, Jordan W.; Iftimie, Radu; Tuckerman, Mark E.

    2004-01-01

    Techniques from gauge-field theory are employed to derive an alternative formulation of the Car-Parrinello ab initio molecular-dynamics method that allows maximally localized Wannier orbitals to be generated dynamically as the calculation proceeds. In particular, the Car-Parrinello Lagrangian is mapped onto an SU(n) non-Abelian gauge-field theory and the fictitious kinetic energy in the Car-Parrinello Lagrangian is modified to yield a fully gauge-invariant form. The Dirac gauge-fixing method is then employed to derive a set of equations of motion that automatically maintain orbital locality by restricting the orbitals to remain in the 'Wannier gauge'. An approximate algorithm for integrating the equations of motion that is stable and maintains orbital locality is then developed based on the exact equations of motion. It is shown in a realistic application (64 water molecules plus one hydrogen-chloride molecule in a periodic box) that orbital locality can be maintained with only a modest increase in CPU time. The ability to keep orbitals localized in an ab initio molecular-dynamics calculation is a crucial ingredient in the development of emerging linear scaling approaches

  8. Failure of single electron descriptions of molecular orbital collision processes

    International Nuclear Information System (INIS)

    Elston, S.B.

    1978-01-01

    Inner-shell excitation occurring in low and moderate (keV range) energy collisions between light atomic and ionic systems is frequently describable in terms of molecular promotion mechanisms, which were extensively explored both theoretically and experimentally. The bulk of such studies have concentrated on processes understandable through the use of single- and independent-electron models. Nonetheless, it is possible to find cases of inner-shell excitation in relatively simple collision systems which involve nearly simultaneous multiple-electron transitions and transitions induced by inherently two-electron interactions. Evidence for these many- and nonindependent-electron phenomena in inner-shell excitation processes and the importance of considering such effects in the interpretation of collisionally induced excitation spectra is discussed. 13 references

  9. Laplace-transformed multi-reference second-order perturbation theories in the atomic and active molecular orbital basis

    NARCIS (Netherlands)

    Helmich-Paris, B.; Knecht, Stefan

    2017-01-01

    In the present article, we show how to formulate the partially contracted n-electron valence second-order perturbation theory (NEVPT2) energies in the atomic and active molecular orbital basis by employing the Laplace transformation of orbital-energy denominators (OEDs). As atomic-orbital (AO) basis

  10. Systematic determination of extended atomic orbital basis sets and application to molecular SCF and MCSCF calculations

    Energy Technology Data Exchange (ETDEWEB)

    Feller, D.F.

    1979-01-01

    The behavior of the two exponential parameters in an even-tempered gaussian basis set is investigated as the set optimally approaches an integral transform representation of the radial portion of atomic and molecular orbitals. This approach permits a highly accurate assessment of the Hartree-Fock limit for atoms and molecules.

  11. Mapping Enzymatic Catalysis Using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry

    DEFF Research Database (Denmark)

    Svendsen, Casper Steinmann; Jensen, Jan; Fedorov, Dmitri

    2013-01-01

    We extend the Effective Fragment Molecular Orbital (EFMO) method to the frozen domain approach where only the geometry of an active part is optimized, while the many-body polarization effects are considered for the whole system. The new approach efficiently mapped out the entire reaction path of ...

  12. The representations of Lie groups and geometric quantizations

    International Nuclear Information System (INIS)

    Zhao Qiang

    1998-01-01

    In this paper we discuss the relation between representations of Lie groups and geometric quantizations. A series of representations of Lie groups are constructed by geometric quantization of coadjoint orbits. Particularly, all representations of compact Lie groups, holomorphic discrete series of representations and spherical representations of reductive Lie groups are constructed by geometric quantizations of elliptic and hyperbolic coadjoint orbits. (orig.)

  13. Fulde-Ferrell-Like Molecular States in Spin-Orbit Coupled Ultracold Fermi Gases

    Science.gov (United States)

    Ye, Chong; Fu, Li-Bin

    2017-08-01

    We study the molecular state in three-component Fermi gases with a single impurity of 6 Li immersing in a no-interacting Fermi sea of 40 K in the presence of an equal weight combination of Rashba-type and Dresselhaus-type spin-orbit coupling. In the region where the Fermi sea has two disjointed Fermi surfaces, we find that there are two Fulde-Ferrell-like molecular states with dominating contributions from the lower helicity branch. Decreasing the scattering length or the spin-orbit coupled Fermi energy, we find the Fulde-Ferrell-like molecular state with small center-of-mass momentum is always energy favored and the other one will suddenly disappear. Supported by the National Basic Research Program of China (973 Program) under Grant Nos. 2013CBA01502, 2013CB834100, and the National Natural Science Foundation of China under Grant Nos. 11374040, 11475027, 11575027, 11274051, and 11075020

  14. Finite-temperature orbital-free DFT molecular dynamics: Coupling PROFESS and QUANTUM ESPRESSO

    Science.gov (United States)

    Karasiev, Valentin V.; Sjostrom, Travis; Trickey, S. B.

    2014-12-01

    Implementation of orbital-free free-energy functionals in the PROFESS code and the coupling of PROFESS with the QUANTUM ESPRESSO code are described. The combination enables orbital-free DFT to drive ab initio molecular dynamics simulations on the same footing (algorithms, thermostats, convergence parameters, etc.) as for Kohn-Sham (KS) DFT. All the non-interacting free-energy functionals implemented are single-point: the local density approximation (LDA; also known as finite-T Thomas-Fermi, ftTF), the second-order gradient approximation (SGA or finite-T gradient-corrected TF), and our recently introduced finite-T generalized gradient approximations (ftGGA). Elimination of the KS orbital bottleneck via orbital-free methodology enables high-T simulations on ordinary computers, whereas those simulations would be costly or even prohibitively time-consuming for KS molecular dynamics (MD) on very high-performance computer systems. Example MD simulations on H over a temperature range 2000 K ≤ T ≤4,000,000 K are reported, with timings on small clusters (16-128 cores) and even laptops. With respect to KS-driven calculations, the orbital-free calculations are between a few times through a few hundreds of times faster.

  15. Automorphic Lie algebras with dihedral symmetry

    International Nuclear Information System (INIS)

    Knibbeler, V; Lombardo, S; A Sanders, J

    2014-01-01

    The concept of automorphic Lie algebras arises in the context of reduction groups introduced in the early 1980s in the field of integrable systems. automorphic Lie algebras are obtained by imposing a discrete group symmetry on a current algebra of Krichever–Novikov type. Past work shows remarkable uniformity between algebras associated to different reduction groups. For example, if the base Lie algebra is sl 2 (C) and the poles of the automorphic Lie algebra are restricted to an exceptional orbit of the symmetry group, changing the reduction group does not affect the Lie algebra structure. In this research we fix the reduction group to be the dihedral group and vary the orbit of poles as well as the group action on the base Lie algebra. We find a uniform description of automorphic Lie algebras with dihedral symmetry, valid for poles at exceptional and generic orbits. (paper)

  16. 16O + 16O + valence neutrons in molecular orbitals structures of positive- and negative-parity superdeformed bands in 34S

    International Nuclear Information System (INIS)

    Taniguchi, Yasutaka

    2015-01-01

    The structures of superdeformed (SD) states in 34 S have been investigated using the antisymmetrized molecular dynamics and generator coordinate method (GCM). The GCM basis wave functions are calculated via energy variation with a constraint on the quadrupole deformation parameter β. By applying the GCM after parity and angular momentum projections, the coexistence of two positive- and one negative-parity SD bands are predicted, and low-lying states and other deformed bands are obtained. The SD bands have structures of 16 O + 16 O + two valence neutrons in molecular orbitals around the two 16 O cores in a cluster picture. The configurations of the two valence neutrons are δ 2 and π 2 for the positive-parity SD bands and π 1 δ 1 for the negative-parity SD band. (author)

  17. 16O + 16O + valence neutrons in molecular orbitals structures of positive- and negative-parity superdeformed bands in 34S

    International Nuclear Information System (INIS)

    Taniguchi, Yasutaka

    2014-01-01

    The structures of superdeformed (SD) states in 34 S are investigated using the antisymmetrized molecular dynamics and generator coordinate method (GCM). The GCM basis wave functions are calculated via energy variation with a constraint on the quadrupole deformation parameter β. By applying the GCM after parity and angular momentum projections, the coexistence of two positive- and one negative-parity SD bands are predicted, and low-lying states and other deformed bands are obtained. The SD bands have structures of 16 O + 16 O + two valence neutrons in molecular orbitals around the two 16 O cores in a cluster picture. The configurations of the two valence neutrons are δ 2 and π 2 for the positive-parity SD bands and π 1 δ 1 for the negative-parity SD band

  18. Investigation of the intermediate LK molecular orbital radiation in heavy ion-atom collisions

    International Nuclear Information System (INIS)

    Frank, W.; Kaun, K.-H.; Manfrass, P.

    1981-01-01

    The continuum consisting of an intensive low-energy and a high-energy components in heavy-ion atom collision systems with atomic numbers Z 1 , Z 2 > 28 is studied. The aim of the study is to prove that the C1 continuum cannot be caused by ridiative electron capture (REC) being molecular orbital (MO) radiation to the 2ptau level. It is shown that the comparison of the C1 yields obtained in Kr+Nb asymmetric collisions in gas and solid targets is associated with the formation of vacancies in the lower-Z collision partner and can be interpreted as quasimolecular radiation to the 2ptau orbital level. The strong suppression of the C2 component in the gas target experimets indicates that the MO radiation to the 1stau orbit is emitted preferentially in the two-collision process in symmetric and near-symmetric systems with Z 1 , Z 2 [ru

  19. Molecular orbital study of iron pentacarbonyl and its photochemical fragments Fe(CO) sub(n)

    International Nuclear Information System (INIS)

    Guenzburger, D.J.R.; Saitovitch, E.M.B.; De Paoli, M.-A.; Manella, H.

    1982-01-01

    Self-consistent Molecular Orbital calculations were performed for Fe(CO) 5 and its photofragments Fe(CO) sub(n), 1 5 , photoelectron and optical spectra are analysed, and photochemical behaviour is discussed. The Moessbauer isomer shifts and quadrupole splittings are investigated. In the case of Fe(CO) 5 and Fe(CO) 4 , the values derived for these hyperfine interactions are compared to experimental measurements reported in a polyethylene matrix. (Author) [pt

  20. Electronic structure and molecular orbital study of hole-transport material triphenylamine derivatives

    International Nuclear Information System (INIS)

    Wang, B.-C.; Liao, H.-R.; Chang, J.-C.; Chen Likey; Yeh, J.-T.

    2007-01-01

    Recently, triphenylamine (TPA), 4,4'-bis(phenyl-m-tolylamino)biphenyl (TPD), 4,4'-bis(1-naphthylphenylamino)biphenyl (NPB) and their derivatives are widely used in the organic light-emitting diode (OLED) devices as a hole-transporting material (HTM) layer. We have optimized twenty different structures of HTM materials by using density functional theory (DFT), B3LYP/6-31G method. All these different structures contain mono-amine and diamine TPA derivatives. The energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) along with molecular orbitals for these HTMs are also determined. We have found that the central amine nitrogen atom and the phenyl ring, which is next to the central amine nitrogen atom, show significant contribution to the HOMO and LUMO, respectively. The sum of the calculated bond angles (α+β+γ) of the central amine nitrogen atom has been applied to describe the bonding and the energy difference for HOMO and LUMO in these TPA derivatives. Electronic structure calculations have been performed for these TPA derivatives. Again, the LCAO-MO patterns of HOMO and LUMO levels of these derivatives are used to investigate their electron density. A series of electron-transporting steps are predicted for these compounds employing these calculated results

  1. Bacterial diversity in Adélie penguin, Pygoscelis adeliae, guano: molecular and morpho-physiological approaches.

    Science.gov (United States)

    Zdanowski, Marek K; Weglenski, Piotr; Golik, Pawel; Sasin, Joanna M; Borsuk, Piotr; Zmuda, Magdalena J; Stankovic, Anna

    2004-11-01

    The total number of bacteria and culturable bacteria in Adélie penguin (Pygoscelis adeliae) guano was determined during 42 days of decomposition in a location adjacent to the rookery in Admiralty Bay, King George Island, Antarctica. Of the culturable bacteria, 72 randomly selected colonies were described using 49 morpho-physiological tests, 27 of which were subsequently considered significant in characterizing and differentiating the isolates. On the basis of the nucleotide sequence of a fragment of the 16S rRNA gene in each of 72 pure isolates, three major phylogenetic groups were identified, namely the Moraxellaceae/Pseudomonadaceae (29 isolates), the Flavobacteriaceae (14), and the Micrococcaceae (29). Grouping of the isolates on the basis of morpho-physiological tests (whether 49 or 27 parameters) showed similar results to those based on 16S rRNA gene sequences. Clusters were characterized by considerable intra-cluster variation in both 16S rRNA gene sequences and morpho-physiological responses. High diversity in abundance and morphometry of total bacterial communities during penguin guano decomposition was supported by image analysis of epifluorescence micrographs. The results indicate that the bacterial community in penguin guano is not only one of the richest in Antarctica, but is extremely diverse, both phylogenetically and morpho-physiologically.

  2. Quasi-Lie algebras and Lie groups

    International Nuclear Information System (INIS)

    Momo Bangoura

    2006-07-01

    In this work, we define the quasi-Poisson Lie quasigroups, dual objects to the quasi-Poisson Lie groups and we establish the correspondence between the local quasi-Poisson Lie quasigoups and quasi-Lie bialgebras (up to isomorphism). (author) [fr

  3. Lie groups and Lie algebras for physicists

    CERN Document Server

    Das, Ashok

    2015-01-01

    The book is intended for graduate students of theoretical physics (with a background in quantum mechanics) as well as researchers interested in applications of Lie group theory and Lie algebras in physics. The emphasis is on the inter-relations of representation theories of Lie groups and the corresponding Lie algebras.

  4. Molecular orbital evaluation of charge flow dynamics in natural pigments based photosensitizers.

    Science.gov (United States)

    Heera, Thekinneydath Rajan; Cindrella, Louis

    2010-03-01

    The relationship between structure and photo electrochemical property of ten natural pigments from plants, insects and microbes has been analyzed using density functional theory (DFT) at the B3LYP/6-31G(d) level. The essential parameters for their photoelectrochemical behaviour such as ground state geometries, electronic transition energies and oxidation potentials are computed. The attachment tendency of the anchoring groups, expressed as the deprotonation order, is determined by calculating the proton affinities at different sites of the molecules. A thorough analysis of the charge flow dynamics in the molecular orbitals (HOMO and LUMO) of these molecules has been carried out and presented to emphasize the role of these orbitals in effective charge separation, the important feature of photosensitizers for DSSC. This study highlights that the flexible spatial orientation provided by the bridging aliphatic unsaturation favours the oscillator strength and the hydroxyl anchor group attached to the ring of delocalized pi electron cloud acts as the effective anchor.

  5. Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations

    NARCIS (Netherlands)

    van Meer, R.; Gritsenko, O.V.; Baerends, E.J.

    2014-01-01

    In recent years, several benchmark studies on the performance of large sets of functionals in time-dependent density functional theory (TDDFT) calculations of excitation energies have been performed. The tested functionals do not approximate exact Kohn-Sham orbitals and orbital energies closely. We

  6. Localized orbitals vs. pseudopotential-plane waves basis sets: performances and accuracy for molecular magnetic systems

    International Nuclear Information System (INIS)

    Massobrio, C.; Ruiz, E.

    2003-01-01

    Density functional theory, in combination with a) a careful choice of the exchange-correlation part of the total energy and b) localized basis sets for the electronic orbital, has become the method of choice for calculating the exchange-couplings in magnetic molecular complexes. Orbital expansion on plane waves can be seen as an alternative basis set especially suited to allow optimization of newly synthesized materials of unknown geometries. However, little is known on the predictive power of this scheme to yield quantitative values for exchange coupling constants J as small as a few hundredths of eV (50-300 cm -1 ). We have used density functional theory and a plane waves basis set to calculate the exchange couplings J of three homodinuclear Cu-based molecular complexes with experimental values ranging from +40 cm -1 to -300 cm -1 . The plane waves basis set proves as accurate as the localized basis set, thereby suggesting that this approach can be reliably employed to predict and rationalize the magnetic properties of molecular-based materials. (author)

  7. Study on the ionization of 1sσ molecular orbital in slow asymmetric collisions

    International Nuclear Information System (INIS)

    Sigaud, G.M.

    1985-01-01

    A model, based on the adiabatic perturbation theory, is proposed to the ionization of the 1sσ molecular orbital in slow asymmetric collisions. The extension of the model to less adiabatic collisions is made by imposing an asymptotic matching with the semiclassical approximation. The transient molecular state wavefunction is evaluated using an effective charge, which is dependent on the internuclear separation distance, for the projectile-target-atom-system. This procedure simulates both the screening due to the external electrons and the modifications on the electronic wavefunction due to the nuclei relative motion. The direct Coulomb ionization cross-section of the 1sσ molecular orbital is calculated for projectiles following hyperbolic paths in terms of this effective charge. At the same time, X-rays production cross-sections for the K-shell of thick targets of Ti and Fe are determined for incident beams of D, He, C, N and O, with energy range between 0,20 and 4,00 MeV. The comparison between the proposed model and the obtained experimental data shows that, for this energy range, two other processes, besides direct ionization, contribute to X-rays production. These processes, namely the recoil of the target-atom in its matrix and the electron capture by the projectile, are discussed in the light of theoretical models existent in the literature. (author)

  8. Simulation of charge transfer and orbital rehybridization in molecular and condensed matter systems

    Science.gov (United States)

    Nistor, Razvan A.

    The mixing and shifting of electronic orbitals in molecules, or between atoms in bulk systems, is crucially important to the overall structure and physical properties of materials. Understanding and accurately modeling these orbital interactions is of both scientific and industrial relevance. Electronic orbitals can be perturbed in several ways. Doping, adding or removing electrons from systems, can change the bond-order and the physical properties of certain materials. Orbital rehybridization, driven by either thermal or pressure excitation, alters the short-range structure of materials and changes their long-range transport properties. Macroscopically, during bond formation, the shifting of electronic orbitals can be interpreted as a charge transfer phenomenon, as electron density may pile up around, and hence, alter the effective charge of, a given atom in the changing chemical environment. Several levels of theory exist to elucidate the mechanisms behind these orbital interactions. Electronic structure calculations solve the time-independent Schrodinger equation to high chemical accuracy, but are computationally expensive and limited to small system sizes and simulation times. Less fundamental atomistic calculations use simpler parameterized functional expressions called force-fields to model atomic interactions. Atomistic simulations can describe systems and time-scales larger and longer than electronic-structure methods, but at the cost of chemical accuracy. In this thesis, both first-principles and phenomenological methods are addressed in the study of several encompassing problems dealing with charge transfer and orbital rehybridization. Firstly, a new charge-equilibration method is developed that improves upon existing models to allow next-generation force-fields to describe the electrostatics of changing chemical environments. Secondly, electronic structure calculations are used to investigate the doping dependent energy landscapes of several high

  9. Matrix isolation FT-IR spectroscopy and molecular orbital study of sarcosine methyl ester

    OpenAIRE

    Gómez-Zavaglia, Andrea; Fausto, R.

    2004-01-01

    N-methylglycine methyl ester (sarcosine-Me) has been studied by matrix isolation FT-IR spectroscopy and molecular orbital calculations undertaken at the DFT/B3LYP and MP2 levels of theory with the 6-311++G(d,p) and 6-31++G(d,p) basis set, respectively. Twelve different conformers were located in the potential energy surface of the studied compound, with the ASC conformer being the ground conformational state. This form is analogous to the dimethylglycine methyl ester most stable conformer and...

  10. Construction of the Fock Matrix on a Grid-Based Molecular Orbital Basis Using GPGPUs.

    Science.gov (United States)

    Losilla, Sergio A; Watson, Mark A; Aspuru-Guzik, Alán; Sundholm, Dage

    2015-05-12

    We present a GPGPU implementation of the construction of the Fock matrix in the molecular orbital basis using the fully numerical, grid-based bubbles representation. For a test set of molecules containing up to 90 electrons, the total Hartree-Fock energies obtained from reference GTO-based calculations are reproduced within 10(-4) Eh to 10(-8) Eh for most of the molecules studied. Despite the very large number of arithmetic operations involved, the high performance obtained made the calculations possible on a single Nvidia Tesla K40 GPGPU card.

  11. Application of TensorFlow to recognition of visualized results of fragment molecular orbital (FMO) calculations

    OpenAIRE

    Saitou, Sona; Iijima, Jun; Fujimoto, Mayu; Mochizuki, Yuji; Okuwaki, Koji; Doi, Hideo; Komeiji, Yuto

    2018-01-01

    We have applied Google's TensorFlow deep learning toolkit to recognize the visualized results of the fragment molecular orbital (FMO) calculations. Typical protein structures of alpha-helix and beta-sheet provide some characteristic patterns in the two-dimensional map of inter-fragment interaction energy termed as IFIE-map (Kurisaki et al., Biophys. Chem. 130 (2007) 1). A thousand of IFIE-map images with labels depending on the existences of alpha-helix and beta-sheet were prepared by employi...

  12. Prediction of complexes of uranyl and organic substances by molecular orbital calculation

    International Nuclear Information System (INIS)

    Nagasaki, S.; Tsushima, S.; Todoriki, M.; Tanaka, S.; Suzuki, A.

    1999-01-01

    Structure of UO 2 2+ complexes with salicylic acid was optimized by using molecular orbital calculation (ab initio method). The bond distances between U and O atoms (O eq ) of carboxyl group and phenyl group in salicylic acid were evaluated and compared with those measured experimentally by Denecke et al. The calculated distance relatively agrees with the experimental one. The frontier electron densities in the complexes were also calculated. Strong localization of frontier electron density in the complexes was not observed, suggesting that the complexes are subject to only weak interactions with rocks, minerals and other compounds in the geosphere. (author)

  13. Grupos de Lie

    OpenAIRE

    Rubio Martí, Vicente

    2016-01-01

    En el presente proyecto definimos lo que es un grupo de Lie, así como su respectiva álgebra de Lie canónica como aproximación lineal a dicho grupo de Lie. El proceso de linealización, que es hallar el algebra de Lie de un grupo de Lie dado, tiene su

  14. Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.

    Science.gov (United States)

    Tanaka, Shigenori; Mochizuki, Yuji; Komeiji, Yuto; Okiyama, Yoshio; Fukuzawa, Kaori

    2014-06-14

    Recent developments in the fragment molecular orbital (FMO) method for theoretical formulation, implementation, and application to nano and biomolecular systems are reviewed. The FMO method has enabled ab initio quantum-mechanical calculations for large molecular systems such as protein-ligand complexes at a reasonable computational cost in a parallelized way. There have been a wealth of application outcomes from the FMO method in the fields of biochemistry, medicinal chemistry and nanotechnology, in which the electron correlation effects play vital roles. With the aid of the advances in high-performance computing, the FMO method promises larger, faster, and more accurate simulations of biomolecular and related systems, including the descriptions of dynamical behaviors in solvent environments. The current status and future prospects of the FMO scheme are addressed in these contexts.

  15. Introductory Molecular Orbital Theory: An Honors General Chemistry Computational Lab as Implemented Using Three-Dimensional Modeling Software

    Science.gov (United States)

    Ruddick, Kristie R.; Parrill, Abby L.; Petersen, Richard L.

    2012-01-01

    In this study, a computational molecular orbital theory experiment was implemented in a first-semester honors general chemistry course. Students used the GAMESS (General Atomic and Molecular Electronic Structure System) quantum mechanical software (as implemented in ChemBio3D) to optimize the geometry for various small molecules. Extended Huckel…

  16. The spectral distribution of intermediate L-K molecular-orbital radiation in symmetric heavy-ion collisions

    International Nuclear Information System (INIS)

    Heinig, K.-H.; Jager, H.-U.; Richter, H.; Woittennek, H.; Frank, W.; Gippener, P.; Kaun, K.-H.; Manfrass, P.

    1977-01-01

    Two distinct x-ray continua C1 and C2 above the characteristic lines are observed in high-energy collisions between atoms with atomic numbers of 28 to 57. This structure is explained by a superposition of K molecular-orbital (KMO) radiation and of an intermediate L-K molecular-orbital (ILKMO) radiation of high intensity which is due to 2psigma vacancies. In the framework of the dynamical theory of intermediate molecular phenomena and using a scaling of the H 2 + correlation diagram with screened state-dependent charges good agreement between the shapes of the measured and calculated spectra is obtained. (author)

  17. Localized orbitals vs. pseudopotential-plane waves basis sets: performances and accuracy for molecular magnetic systems

    CERN Document Server

    Massobrio, C

    2003-01-01

    Density functional theory, in combination with a) a careful choice of the exchange-correlation part of the total energy and b) localized basis sets for the electronic orbital, has become the method of choice for calculating the exchange-couplings in magnetic molecular complexes. Orbital expansion on plane waves can be seen as an alternative basis set especially suited to allow optimization of newly synthesized materials of unknown geometries. However, little is known on the predictive power of this scheme to yield quantitative values for exchange coupling constants J as small as a few hundredths of eV (50-300 cm sup - sup 1). We have used density functional theory and a plane waves basis set to calculate the exchange couplings J of three homodinuclear Cu-based molecular complexes with experimental values ranging from +40 cm sup - sup 1 to -300 cm sup - sup 1. The plane waves basis set proves as accurate as the localized basis set, thereby suggesting that this approach can be reliably employed to predict and r...

  18. Molecular-orbital and structural descriptors in theoretical investigation of electroreduction of nitrodiazoles

    Directory of Open Access Journals (Sweden)

    BRANKO KOLARIC

    2005-07-01

    Full Text Available It is shown how a simple theoretical approach can be used for the investigation of electro-organic reactions.Mononitroimidazoles and mononitropyrazoles were studied by the semiempirical MNDO-PM3 molecular orbital method. The electrochemical reduction potentials of diazoles have been correlated with the energy of the lowest unoccupied molecular orbital (LUMO. It was found that an admirable correlation could be obtained by the introduction of simple structural descriptors as a correction to the energy of the LUMO. The interaction of a molecule with its surrounding depends on electrostatic potential and on steric hindrance. Most of these steric effects are taken into account using two parameters having a very limited set of integer values. The first (b is the position of a ring substituent regarding ring nitrogens, which accounts for the different orientations of dipole moments and for the different shape of the electrostatic potential. The second (structural parameter (t is the type of the ring, which accounts mostly for different modes of electrode approach, and for different charge polarization patterns in two diazole rings. The extended correlation with ELUMO, b and t, is very good, having a regression coefficient r = 0.991. The intrinsic importance of b and t is exemplified by their high statistical weight.

  19. Superconductivity, Mott-Hubbard states, and molecular orbital order in intercalated fullerides

    CERN Document Server

    Iwasa, Y

    2003-01-01

    This article reviews the current status of chemically doped fullerene superconductors and related compounds, with particular focus on Mott-Hubbard states and the role of molecular orbital degeneracy. Alkaline-earth metal fullerides produce superconductors of several kinds, all of which have states with higher valence than (C sub 6 sub 0) sup 6 sup - , where the second lowest unoccupied molecular orbital (the LUMO + 1 state) is filled. Alkali-metal-doped fullerides, on the other hand, afford superconductors only at the stoichiometry A sub 3 C sub 6 sub 0 (A denotes alkali metal) and in basically fcc structures. The metallicity and superconductivity of A sub 3 C sub 6 sub 0 compounds are destroyed either by reduction of the crystal symmetry or by change in the valence of C sub 6 sub 0. This difference is attributed to the narrower bandwidth in the A sub 3 C sub 6 sub 0 system, causing electronic instability in Jahn-Teller insulators and Mott-Hubbard insulators. The latter metal-insulator transition is driven by...

  20. Fragment-orbital tunneling currents and electronic couplings for analysis of molecular charge-transfer systems.

    Science.gov (United States)

    Hwang, Sang-Yeon; Kim, Jaewook; Kim, Woo Youn

    2018-04-04

    In theoretical charge-transfer research, calculation of the electronic coupling element is crucial for examining the degree of the electronic donor-acceptor interaction. The tunneling current (TC), representing the magnitudes and directions of electron flow, provides a way of evaluating electronic couplings, along with the ability of visualizing how electrons flow in systems. Here, we applied the TC theory to π-conjugated organic dimer systems, in the form of our fragment-orbital tunneling current (FOTC) method, which uses the frontier molecular-orbitals of system fragments as diabatic states. For a comprehensive test of FOTC, we assessed how reasonable the computed electronic couplings and the corresponding TC densities are for the hole- and electron-transfer databases HAB11 and HAB7. FOTC gave 12.5% mean relative unsigned error with regard to the high-level ab initio reference. The shown performance is comparable with that of fragment-orbital density functional theory, which gave the same error by 20.6% or 13.9% depending on the formulation. In the test of a set of nucleobase π stacks, we showed that the original TC expression is also applicable to nondegenerate cases under the condition that the overlap between the charge distributions of diabatic states is small enough to offset the energy difference. Lastly, we carried out visual analysis on the FOTC densities of thiophene dimers with different intermolecular alignments. The result depicts an intimate topological connection between the system geometry and electron flow. Our work provides quantitative and qualitative grounds for FOTC, showing it to be a versatile tool in characterization of molecular charge-transfer systems.

  1. Compatible Lie Bialgebras

    International Nuclear Information System (INIS)

    Wu Ming-Zhong; Bai Cheng-Ming

    2015-01-01

    A compatible Lie algebra is a pair of Lie algebras such that any linear combination of the two Lie brackets is a Lie bracket. We construct a bialgebra theory of compatible Lie algebras as an analogue of a Lie bialgebra. They can also be regarded as a “compatible version” of Lie bialgebras, that is, a pair of Lie bialgebras such that any linear combination of the two Lie bialgebras is still a Lie bialgebra. Many properties of compatible Lie bialgebras as the “compatible version” of the corresponding properties of Lie bialgebras are presented. In particular, there is a coboundary compatible Lie bialgebra theory with a construction from the classical Yang–Baxter equation in compatible Lie algebras as a combination of two classical Yang–Baxter equations in Lie algebras. Furthermore, a notion of compatible pre-Lie algebra is introduced with an interpretation of its close relation with the classical Yang–Baxter equation in compatible Lie algebras which leads to a construction of the solutions of the latter. As a byproduct, the compatible Lie bialgebras fit into the framework to construct non-constant solutions of the classical Yang–Baxter equation given by Golubchik and Sokolov. (paper)

  2. X-ray Constrained Extremely Localized Molecular Orbitals: Theory and Critical Assessment of the New Technique.

    Science.gov (United States)

    Genoni, Alessandro

    2013-07-09

    Following the X-ray constrained wave function approach proposed by Jayatilaka, we have devised a new technique that allows to extract molecular orbitals strictly localized on small molecular fragments from sets of experimental X-ray structure factors amplitudes. Since the novel strategy enables to obtain electron distributions that have quantum mechanical features and that can be easily interpreted in terms of traditional chemical concepts, the method can be also considered as a new useful tool for the determination and the analysis of charge densities from high-resolution X-ray experiments. In this paper, we describe in detail the theory of the new technique, which, in comparison to our preliminary work, has been improved both treating the effects of isotropic secondary extinctions and introducing a new protocol to halt the fitting procedure against the experimental X-ray scattering data. The performances of the novel strategy have been studied both in function of the basis-sets flexibility and in function of the quality of the considered crystallographic data. The tests performed on four different systems (α-glycine, l-cysteine, (aminomethyl)phosphonic acid and N-(trifluoromethyl)formamide) have shown that the achievement of good statistical agreements with the experimental measures mainly depends on the quality of the crystal structures (i.e., geometry positions and thermal parameters) used in the X-ray constrained calculations. Finally, given the reliable transferability of the obtained Extremely Localized Molecular Orbitals (ELMOs), we envisage to exploit the novel approach to construct new ELMOs databases suited to the development of linear-scaling methods for the refinement of macromolecular crystal structures.

  3. Modeling Photodetachment from HO2- Using the pd Case of the Generalized Mixed Character Molecular Orbital Model

    Science.gov (United States)

    Blackstone, Christopher C.; Sanov, Andrei

    2016-06-01

    Using the generalized model for photodetachment of electrons from mixed-character molecular orbitals, we gain insight into the nature of the HOMO of HO2- by treating it as a coherent superpostion of one p- and one d-type atomic orbital. Fitting the pd model function to the ab initio calculated HOMO of HO2- yields a fractional d-character, γp, of 0.979. The modeled curve of the anisotropy parameter, β, as a function of electron kinetic energy for a pd-type mixed character orbital is matched to the experimental data.

  4. Study of high-performance canonical molecular orbitals calculation for proteins

    Science.gov (United States)

    Hirano, Toshiyuki; Sato, Fumitoshi

    2017-11-01

    The canonical molecular orbital (CMO) calculation can help to understand chemical properties and reactions in proteins. However, it is difficult to perform the CMO calculation of proteins because of its self-consistent field (SCF) convergence problem and expensive computational cost. To certainly obtain the CMO of proteins, we work in research and development of high-performance CMO applications and perform experimental studies. We have proposed the third-generation density-functional calculation method of calculating the SCF, which is more advanced than the FILE and direct method. Our method is based on Cholesky decomposition for two-electron integrals calculation and the modified grid-free method for the pure-XC term evaluation. By using the third-generation density-functional calculation method, the Coulomb, the Fock-exchange, and the pure-XC terms can be given by simple linear algebraic procedure in the SCF loop. Therefore, we can expect to get a good parallel performance in solving the SCF problem by using a well-optimized linear algebra library such as BLAS on the distributed memory parallel computers. The third-generation density-functional calculation method is implemented to our program, ProteinDF. To achieve computing electronic structure of the large molecule, not only overcoming expensive computation cost and also good initial guess for safe SCF convergence are required. In order to prepare a precise initial guess for the macromolecular system, we have developed the quasi-canonical localized orbital (QCLO) method. The QCLO has the characteristics of both localized and canonical orbital in a certain region of the molecule. We have succeeded in the CMO calculations of proteins by using the QCLO method. For simplified and semi-automated calculation of the QCLO method, we have also developed a Python-based program, QCLObot.

  5. Equation of state of dense plasmas: Orbital-free molecular dynamics as the limit of quantum molecular dynamics for high-Z elements

    Energy Technology Data Exchange (ETDEWEB)

    Danel, J.-F.; Blottiau, P.; Kazandjian, L.; Piron, R.; Torrent, M. [CEA, DAM, DIF, 91297 Arpajon (France)

    2014-10-15

    The applicability of quantum molecular dynamics to the calculation of the equation of state of a dense plasma is limited at high temperature by computational cost. Orbital-free molecular dynamics, based on a semiclassical approximation and possibly on a gradient correction, is a simulation method available at high temperature. For a high-Z element such as lutetium, we examine how orbital-free molecular dynamics applied to the equation of state of a dense plasma can be regarded as the limit of quantum molecular dynamics at high temperature. For the normal mass density and twice the normal mass density, we show that the pressures calculated with the quantum approach converge monotonically towards those calculated with the orbital-free approach; we observe a faster convergence when the orbital-free approach includes the gradient correction. We propose a method to obtain an equation of state reproducing quantum molecular dynamics results up to high temperatures where this approach cannot be directly implemented. With the results already obtained for low-Z plasmas, the present study opens the way for reproducing the quantum molecular dynamics pressure for all elements up to high temperatures.

  6. Orbit Functions

    Directory of Open Access Journals (Sweden)

    Anatoliy Klimyk

    2006-01-01

    Full Text Available In the paper, properties of orbit functions are reviewed and further developed. Orbit functions on the Euclidean space E_n are symmetrized exponential functions. The symmetrization is fulfilled by a Weyl group corresponding to a Coxeter-Dynkin diagram. Properties of such functions will be described. An orbit function is the contribution to an irreducible character of a compact semisimple Lie group G of rank n from one of its Weyl group orbits. It is shown that values of orbit functions are repeated on copies of the fundamental domain F of the affine Weyl group (determined by the initial Weyl group in the entire Euclidean space E_n. Orbit functions are solutions of the corresponding Laplace equation in E_n, satisfying the Neumann condition on the boundary of F. Orbit functions determine a symmetrized Fourier transform and a transform on a finite set of points.

  7. Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine

    International Nuclear Information System (INIS)

    Zheng, Y.; Brion, C.E.; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E.; Chakravorty, S.J.; Davidson, E.R.; Sgamellotti, A.; von Niessen, W.

    1996-01-01

    The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green's function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs

  8. Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities

    International Nuclear Information System (INIS)

    Varsano, Daniele; Barborini, Matteo; Guidoni, Leonardo

    2014-01-01

    In this work we show the possibility to extract Kohn-Sham orbitals, orbital energies, and exchange correlation potentials from accurate Quantum Monte Carlo (QMC) densities for atoms (He, Be, Ne) and molecules (H 2 , Be 2 , H 2 O, and C 2 H 4 ). The Variational Monte Carlo (VMC) densities based on accurate Jastrow Antisymmetrised Geminal Power wave functions are calculated through different estimators. Using these reference densities, we extract the Kohn-Sham quantities with the method developed by Zhao, Morrison, and Parr (ZMP) [Phys. Rev. A 50, 2138 (1994)]. We compare these extracted quantities with those obtained form CISD densities and with other data reported in the literature, finding a good agreement between VMC and other high-level quantum chemistry methods. Our results demonstrate the applicability of the ZMP procedure to QMC molecular densities, that can be used for the testing and development of improved functionals and for the implementation of embedding schemes based on QMC and Density Functional Theory

  9. Enhanced Magnetoresistance in Molecular Junctions by Geometrical Optimization of Spin-Selective Orbital Hybridization.

    Science.gov (United States)

    Rakhmilevitch, David; Sarkar, Soumyajit; Bitton, Ora; Kronik, Leeor; Tal, Oren

    2016-03-09

    Molecular junctions based on ferromagnetic electrodes allow the study of electronic spin transport near the limit of spintronics miniaturization. However, these junctions reveal moderate magnetoresistance that is sensitive to the orbital structure at their ferromagnet-molecule interfaces. The key structural parameters that should be controlled in order to gain high magnetoresistance have not been established, despite their importance for efficient manipulation of spin transport at the nanoscale. Here, we show that single-molecule junctions based on nickel electrodes and benzene molecules can yield a significant anisotropic magnetoresistance of up to ∼200% near the conductance quantum G0. The measured magnetoresistance is mechanically tuned by changing the distance between the electrodes, revealing a nonmonotonic response to junction elongation. These findings are ascribed with the aid of first-principles calculations to variations in the metal-molecule orientation that can be adjusted to obtain highly spin-selective orbital hybridization. Our results demonstrate the important role of geometrical considerations in determining the spin transport properties of metal-molecule interfaces.

  10. The effective fragment molecular orbital method for fragments connected by covalent bonds.

    Directory of Open Access Journals (Sweden)

    Casper Steinmann

    Full Text Available We extend the effective fragment molecular orbital method (EFMO into treating fragments connected by covalent bonds. The accuracy of EFMO is compared to FMO and conventional ab initio electronic structure methods for polypeptides including proteins. Errors in energy for RHF and MP2 are within 2 kcal/mol for neutral polypeptides and 6 kcal/mol for charged polypeptides similar to FMO but obtained two to five times faster. For proteins, the errors are also within a few kcal/mol of the FMO results. We developed both the RHF and MP2 gradient for EFMO. Compared to ab initio, the EFMO optimized structures had an RMSD of 0.40 and 0.44 Å for RHF and MP2, respectively.

  11. Ab initio molecular orbital calculations on the associated complexes of lithium cyanide with ammonia

    International Nuclear Information System (INIS)

    Mohandas, P.; Shivaglal, M.C.; Chandrasekhar, J.

    1995-01-01

    Ab initio molecular orbital (MO) calculations with the 3-21G and 6-31G basis sets are carried out on a series of complexes of NH 3 with Li + , C triple-bond N - , LiCN, and its isomer LiNC. The BSSE-corrected interaction energies, geometrical parameters, internal force constants, and harmonic vibrational frequencies are evaluated for 15 species. Complexes with trifurcated (C 3v ) structures are calculated to be saddle points on the potential energy surfaces and have one imaginary frequency each. Calculated energies, geometrical parameters, internal force constants, and harmonic vibrational frequencies of the various species considered are discussed in terms of the nature of association of LiCN with ammonia. The vibrational frequencies of the relevant complexed species are compared with the experimental frequencies reported earlier for solutions of lithium cyanide in liquid ammonia. 40 refs., 1 fig., 4 tabs

  12. A semi-empirical molecular orbital model of silica, application to radiation compaction

    International Nuclear Information System (INIS)

    Tasker, P.W.

    1978-11-01

    Semi-empirical molecular-orbital theory is used to calculate the bonding in a cluster of two SiO 4 tetrahedra, with the outer bonds saturated with pseudo-hydrogen atoms. The basic properties of the cluster, bond energies and band gap are calculated using a very simple parameterisation scheme. The resulting cluster is used to study the rebonding that occurs when an oxygen vacancy is created. It is suggested that a vacancy model is capable of producing the observed differences between quartz and vitreous silica, and the calculations show that the compaction effect observed in the glass is of a magnitude compatible with the relaxations around the vacancy. More detailed lattice models will be needed to examine this mechanism further. (author)

  13. Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory.

    Science.gov (United States)

    Song, Lingchun; Han, Jaebeom; Lin, Yen-lin; Xie, Wangshen; Gao, Jiali

    2009-10-29

    The explicit polarization (X-Pol) method has been examined using ab initio molecular orbital theory and density functional theory. The X-Pol potential was designed to provide a novel theoretical framework for developing next-generation force fields for biomolecular simulations. Importantly, the X-Pol potential is a general method, which can be employed with any level of electronic structure theory. The present study illustrates the implementation of the X-Pol method using ab initio Hartree-Fock theory and hybrid density functional theory. The computational results are illustrated by considering a set of bimolecular complexes of small organic molecules and ions with water. The computed interaction energies and hydrogen bond geometries are in good accord with CCSD(T) calculations and B3LYP/aug-cc-pVDZ optimizations.

  14. Natural bond orbital analysis of molecular interactions: Theoretical study of W(CO)5 complexes with E(PH3)2 and NHEMe ligands (E=C, Si, Ge, Sn, Pb)

    International Nuclear Information System (INIS)

    Nguyen Thi Ai Nhung; Huynh Thi Phuong Loan; Duong Tuan Quang; Pham Van Tat

    2014-01-01

    The complexes with ligands carbodiphosphorane-analogues (called tetrylones) [(CO) 5 W-{E(PH 3 ) 2 }] (W5-EP 2 ) and N-heterocyclic carbene-analogues (called tetrylenes) [(CO) 5 W-{NHE Me }] (W5-NHE Me ) when E=C-Pb have been studied using natural bond orbital (NBO) method. The NBO analysis provides a consistent picture of the chemical bonding is two entire families of transition metal complexes of tetrylone and tetrylene ligands in term of donor-acceptor interactions, showing the correlation of these interactions with Wiberg bond indies (WBI), natural partial charges, and the energetically highest lying occupied molecular orbitals for σ and π orbitals of free ligands E(PH 3 ) 2 and NHE Me . Analysis of the bonding situation reveals that in E(PH 3 ) 2 and NHE Me ligands, the energy level of the π orbital rises, whereas that of the σ orbital decreases as atom E becomes heavier. The complexes with head-on-bonded ligands have (CO) 5 W←E donation which comes from the σ-lone-pair orbital of E(PH 3 ) 2 and NHE Me where E=C for tetrylones and E=C, Si, Ge for tetrylenes, whereas the (CO) 5 W←E donation in the side-on bonded complexes when E becomes heavier arises from the π-lone-pair orbital of E(PH 3 ) 2 and NHE Me ligands which is the HOMO of the free ligands. This makes the heavier adducts of tetrylones and tetrylenes become stronger donors than the lighter systems. The NBO analysis suggests that the E(PH 3 ) 2 ligands are strong σ-donors and strong π-acceptors while the NHE Me ligands are strong σ-donors and weak π-acceptors. This is possible for tetrylones that have two lone-pair orbitals available for donation, whereas the tetrylenes have only one lone-pair orbital available for donation. (author)

  15. Development of constraint algorithm for the number of electrons in molecular orbitals consisting mainly 4f atomic orbitals of rare-earth elements and its introduction to tight-binding quantum chemical molecular dynamics method

    International Nuclear Information System (INIS)

    Endou, Akira; Onuma, Hiroaki; Jung, Sun-ho

    2007-01-01

    Our original tight-binding quantum chemical molecular dynamics code, Colors', has been successfully applied to the theoretical investigation of complex materials including rare-earth elements, e.g., metal catalysts supported on a CeO 2 surface. To expand our code so as to obtain a good convergence for the electronic structure of a calculation system including a rare-earth element, we developed a novel algorithm to provide a constraint condition for the number of electrons occupying the selected molecular orbitals that mainly consist of 4f atomic orbitals of the rare-earth element. This novel algorithm was introduced in Colors. Using Colors, we succeeded in obtaining the classified electronic configurations of the 4f atomic orbitals of Ce 4+ and reduced Ce ions in a CeO 2 bulk model with one oxygen defect, which makes it difficult to obtain a good convergence using a conventional first-principles quantum chemical calculation code. (author)

  16. A molecular orbital study on the oxidative decomposition of HFC-32

    International Nuclear Information System (INIS)

    Mochizuki, Yuji

    1999-03-01

    A series of ab initio molecular orbital calculations, in which Hartree-Fock, second-order Moeller-Plesset perturbation, density functional (B3LYP and BHandHLYP) levels of theory were used, was performed on the elementary reactions related to the oxidative decomposition of HFC-32 (CH 2 F 2 ) by hydroxyl (OH) radicals in a supercritical water condition (so-called SCWO). The whole process is written as CH 2 F 2 + 4OH → CO 2 + 2H 2 O + 2HF and consists of (1) H abstraction by OH to form H 2 O, (2) OH coupling to C-center, and (3) HF leaving to form C=O bond. Molecular geometries were optimized at each level of theory. The HF leaving was found to be the rate-determining step, but its barrier height was lowered by the reactive solvation with an extra H 2 O. Calculations implied that the SCWO of HFC-32 can proceed efficiently. (author)

  17. Fragment molecular orbital study on electron tunneling mechanisms in bacterial photosynthetic reaction center.

    Science.gov (United States)

    Kitoh-Nishioka, Hirotaka; Ando, Koji

    2012-11-01

    The tunneling mechanisms of electron transfers (ETs) in photosynthetic reaction center of Blastochloris viridis are studied by the ab initio fragment molecular orbital (FMO) method combined with the generalized Mulliken-Hush (GMH) and the bridge Green function (GF) calculations of the electronic coupling T(DA) and the tunneling current method for the ET pathway analysis at the fragment-based resolution. For the ET from batctriopheophytin (H(L)) to menaquinone (MQ), a major tunneling current through Trp M250 and a minor back flow via Ala M215, Ala M216, and His M217 are quantified. For the ET from MQ to ubiquinone, the major tunneling pathway via the nonheme Fe(2+) and His L190 is identified as well as minor pathway via His M217 and small back flows involving His L230, Glu M232, and His M264. At the given molecular structure from X-ray experiment, the spin state of the Fe(2+) ion, its replacement by Zn(2+), or its removal are found to affect the T(DA) value by factors within 2.2. The calculated T(DA) values, together with experimentally estimated values of the driving force and the reorganization energy, give the ET rates in reasonable agreement with experiments.

  18. Introduction to Computational Chemistry: Teaching Hu¨ckel Molecular Orbital Theory Using an Excel Workbook for Matrix Diagonalization

    Science.gov (United States)

    Litofsky, Joshua; Viswanathan, Rama

    2015-01-01

    Matrix diagonalization, the key technique at the heart of modern computational chemistry for the numerical solution of the Schrödinger equation, can be easily introduced in the physical chemistry curriculum in a pedagogical context using simple Hückel molecular orbital theory for p bonding in molecules. We present details and results of…

  19. Spectroscopic mapping and selective electronic tuning of molecular orbitals in phosphorescent organometallic complexes – a new strategy for OLED materials

    Directory of Open Access Journals (Sweden)

    Pascal R. Ewen

    2014-11-01

    Full Text Available The improvement of molecular electronic devices such as organic light-emitting diodes requires fundamental knowledge about the structural and electronic properties of the employed molecules as well as their interactions with neighboring molecules or interfaces. We show that highly resolved scanning tunneling microscopy (STM and spectroscopy (STS are powerful tools to correlate the electronic properties of phosphorescent complexes (i.e., triplet emitters with their molecular structure as well as the local environment around a single molecule. We used spectroscopic mapping to visualize several occupied and unoccupied molecular frontier orbitals of Pt(II complexes adsorbed on Au(111. The analysis showed that the molecules exhibit a peculiar localized strong hybridization that leads to partial depopulation of a dz² orbital, while the ligand orbitals are almost unchanged. We further found that substitution of functional groups at well-defined positions can alter specific molecular orbitals without influencing the others. The results open a path toward the tailored design of electronic and optical properties of triplet emitters by smart ligand substitution, which may improve the performance of future OLED devices.

  20. Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Y.; Brion, C.E. [British Columbia Univ., Vancouver, BC (Canada). Dept. of Chemistry; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre; Chakravorty, S.J.; Davidson, E.R. [Indiana Univ., Bloomington, IN (United States). Dept. of Chemistry; Sgamellotti, A. [Univ di Perugia (Italy). Dipartimento di Chimica; von Niessen, W. [Technische Univ. Braunschweig (Germany). Inst fuer Physikalische

    1996-01-01

    The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green`s function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs.

  1. Investigation of the spectroscopy and relaxation dynamics of benzaldehyde using molecular orbital calculations and laser ionization time-of-flight mass spectroscopy

    Science.gov (United States)

    da Silva, Maria Cristina Rodrigues

    1998-11-01

    Molecular orbital methods and laser ionization mass spectrometry measurements are used to investigate the spectroscopy and relaxation dynamics of benzaldehyde following excitation to its S2(/pi/pi/sp/*) state. Energies, equilibrium geometries and vibrational frequencies of ground and low-lying excited states of benzaldehyde neutral and cation determined by ab initio calculations provide a theoretical description of the electronic spectroscopy of benzaldehyde and of the changes occurring on excitation and ionization. The S2(/pi/pi/sp/*)[/gets]S0 excitation spectrum of jet-cooled benzaldehyde acquired using two-color laser ionization mass spectrometry techniques is interpreted with the aid of these calculations. The spectrum is dominated by the origin band and by transitions involving some of the ring modes consistent with the results of the molecular orbital calculations that indicate that the major geometric changes on excitation to S2 are located in the aromatic ring. Ten fundamental vibrations of the S2(/pi/pi/sp/*) state are assigned. The dissociation dynamics of benzaldehyde into benzene and carbon monoxide following excitation to its S2(/pi/pi/sp/*) state are investigated under jet- cooled conditions by two-color laser ionization mass spectrometry using a pump-probe technique. This experimental arrangement allows monitoring the benzaldehyde reactant and the benzene product ion signals as a function of the time delay between the excitation and ionization steps. A kinetic model is proposed to explain the observed biexponential decay of the benzaldehyde signal and the single exponential growth of the benzene product signal in terms of a sequential decay of two excited states of benzaldehyde, one of which leads to formation of benzene molecules in its lowest triplet state. Reactant disappearance and product appearance rates are determined for a number of vibronic transitions of the S2 state. They are found to increase with excitation energy without any indication

  2. Performance assessment of semiempirical molecular orbital methods in describing halogen bonding: quantum mechanical and quantum mechanical/molecular mechanical-molecular dynamics study.

    Science.gov (United States)

    Ibrahim, Mahmoud A A

    2011-10-24

    The performance of semiempirical molecular-orbital methods--MNDO, MNDO-d, AM1, RM1, PM3 and PM6--in describing halogen bonding was evaluated, and the results were compared with molecular mechanical (MM) and quantum mechanical (QM) data. Three types of performance were assessed: (1) geometrical optimizations and binding energy calculations for 27 halogen-containing molecules complexed with various Lewis bases (Two of the tested methods, AM1 and RM1, gave results that agree with the QM data.); (2) charge distribution calculations for halobenzene molecules, determined by calculating the solvation free energies of the molecules relative to benzene in explicit and implicit generalized Born (GB) solvents (None of the methods gave results that agree with the experimental data.); and (3) appropriateness of the semiempirical methods in the hybrid quantum-mechanical/molecular-mechanical (QM/MM) scheme, investigated by studying the molecular inhibition of CK2 protein by eight halobenzimidazole and -benzotriazole derivatives using hybrid QM/MM molecular-dynamics (MD) simulations with the inhibitor described at the QM level by the AM1 method and the rest of the system described at the MM level. The pure MM approach with inclusion of an extra point of positive charge on the halogen atom approach gave better results than the hybrid QM/MM approach involving the AM1 method. Also, in comparison with the pure MM-GBSA (generalized Born surface area) binding energies and experimental data, the calculated QM/MM-GBSA binding energies of the inhibitors were improved by replacing the G(GB,QM/MM) solvation term with the corresponding G(GB,MM) term.

  3. Chemical insight from density functional modeling of molecular adsorption: Tracking the bonding and diffusion of anthracene derivatives on Cu(111) with molecular orbitals

    Science.gov (United States)

    Wyrick, Jonathan; Einstein, T. L.; Bartels, Ludwig

    2015-03-01

    We present a method of analyzing the results of density functional modeling of molecular adsorption in terms of an analogue of molecular orbitals. This approach permits intuitive chemical insight into the adsorption process. Applied to a set of anthracene derivates (anthracene, 9,10-anthraquinone, 9,10-dithioanthracene, and 9,10-diselenonanthracene), we follow the electronic states of the molecules that are involved in the bonding process and correlate them to both the molecular adsorption geometry and the species' diffusive behavior. We additionally provide computational code to easily repeat this analysis on any system.

  4. AB INITIO molecular orbital studies of some high temperature metal halide complexes

    International Nuclear Information System (INIS)

    Curtiss, L.A.

    1978-01-01

    The use of ab initio molecular orbital calculations to aid in the characterization, i.e., structures and energies, of metal halide complexes present in high temperature salt vapors has been investigated. Standard LCAO-SCF methods were used and calculations were carried out using the minimal STO-3G basis set. The complexes included in this study were Al 2 F 6 , Al 2 Cl 6 , AlF 3 NH 3 , AlCl 3 NH 3 , and AlF 3 N 2 . The Al 2 X 6 complexes are found to have D/sub 2h/ symmetry in agreement with most experimental results. A planar form was found to be considerably higher in energy. The AlX 3 NH 3 complexes are found to have C/sub 3v/ symmetry with a small barrier to rotation about the Al-N axis. The AlF 3 N 2 complex is found to be weakly bound together with a binding energy of -8.2 kcal/mole at the STO-3G level

  5. Evaluation of electronic states of implanted materials by molecular orbital calculation

    International Nuclear Information System (INIS)

    Saito, Jun-ichi; Kano, Shigeki

    1997-07-01

    In order to understand the effect of implanted atom in ceramics and metals on the sodium corrosion, the electronic structures of un-implanted and implanted materials were calculated using DV-Xα cluster method which was one of molecular orbital calculations. The calculated materials were β-Si 3 N 4 , α-SiC and β-SiC as ceramics, and f.c.c. Fe, b.c.c. Fe and b.c.c. Nb as metals. An Fe, Mo and Hf atom for ceramics, and N atom for metals were selected as implanted atoms. Consequently, it is expected that the corrosion resistance of β-Si 3 N 4 is improved, because the ionic bonding reduced by the implantation. When the implanted atom is occupied at interstitial site in α-SiC and β-SiC, the ionic bonding reduced. Hence, there is a possibility to improve the corrosion resistance of α-SiC and β-SiC. It is clear that Hf is most effective element among implanted atoms in this study. As the covalent bond between N atom and surrounding Fe atoms increased largely in f.c.c. Fe by N implantation, it was expected that the corrosion resistance of f.c.c. Fe improved in liquid sodium. (J.P.N.)

  6. Leakage and sweet spots in triple-quantum-dot spin qubits: A molecular-orbital study

    Science.gov (United States)

    Zhang, Chengxian; Yang, Xu-Chen; Wang, Xin

    2018-04-01

    A triple-quantum-dot system can be operated as either an exchange-only qubit or a resonant-exchange qubit. While it is generally believed that the decisive advantage of the resonant-exchange qubit is the suppression of charge noise because it is operated at a sweet spot, we show that the leakage is also an important factor. Through molecular-orbital-theoretic calculations, we show that when the system is operated in the exchange-only scheme, the leakage to states with double electron occupancy in quantum dots is severe when rotations around the axis 120∘ from z ̂ is performed. While this leakage can be reduced by either shrinking the dots or separating them further, the exchange interactions are also suppressed at the same time, making the gate operations unfavorably slow. When the system is operated as a resonant-exchange qubit, the leakage is three to five orders of magnitude smaller. We have also calculated the optimal detuning point which minimizes the leakage for the resonant-exchange qubit, and have found that although it does not coincide with the double sweet spot for the charge noise, they are rather close. Our results suggest that the resonant-exchange qubit has another advantage, that leakage can be greatly suppressed compared to the exchange-only qubit, and operating at the double sweet spot point should be optimal both for reducing charge noise and suppressing leakage.

  7. Pyrene Molecular Orbital Shuffle-Controlling Excited State and Redox Properties by Changing the Nature of the Frontier Orbitals.

    Science.gov (United States)

    Merz, Julia; Fink, Julian; Friedrich, Alexandra; Krummenacher, Ivo; Al Mamari, Hamad H; Lorenzen, Sabine; Haehnel, Martin; Eichhorn, Antonius; Moos, Michael; Holzapfel, Marco; Braunschweig, Holger; Lambert, Christoph; Steffen, Andreas; Ji, Lei; Marder, Todd B

    2017-09-21

    We show that by judicious choice of substituents at the 2- and 7-positions of pyrene, the frontier orbital order of pyrene can be modified, giving enhanced control over the nature and properties of the photoexcited states and the redox potentials. Specifically, we introduced a julolidine-like moiety and Bmes 2 (mes=2,4,6-Me 3 C 6 H 2 ) as very strong donor (D) and acceptor (A), respectively, giving 2,7-D-π-D- and unsymmetric 2,7-D-π-A-pyrene derivatives, in which the donor destabilizes the HOMO-1 and the acceptor stabilizes the LUMO+1 of the pyrene core. Consequently, for 2,7-substituted pyrene derivatives, unusual properties are obtained. For example, very large bathochromic shifts were observed for all of our compounds, and unprecedented green light emission occurs for the D/D system. In addition, very high radiative rate constants in solution and in the solid state were recorded for the D-π-D- and D-π-A-substituted compounds. All compounds show reversible one-electron oxidations, and Jul 2 Pyr exhibits a second oxidation, with the largest potential splitting (ΔE=440 mV) thus far reported for 2,7-substituted pyrenes. Spectroelectrochemical measurements confirm an unexpectedly strong coupling between the 2,7-substituents in our pyrene derivatives. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. On lying and deceiving.

    OpenAIRE

    Bakhurst, D

    1992-01-01

    This article challenges Jennifer Jackson's recent defence of doctors' rights to deceive patients. Jackson maintains there is a general moral difference between lying and intentional deception: while doctors have a prima facie duty not to lie, there is no such obligation to avoid deception. This paper argues 1) that an examination of cases shows that lying and deception are often morally equivalent, and 2) that Jackson's position is premised on a species of moral functionalism that misconstrue...

  9. Are automated molecular dynamics simulations and binding free energy calculations realistic tools in lead optimization? An evaluation of the linear interaction energy (LIE) method

    NARCIS (Netherlands)

    Stjernschantz, E.M.; Marelius, J.; Medina, C.; Jacobsson, M.; Vermeulen, N.P.E.; Oostenbrink, C.

    2006-01-01

    An extensive evaluation of the linear interaction energy (LIE) method for the prediction of binding affinity of docked compounds has been performed, with an emphasis on its applicability in lead optimization. An automated setup is presented, which allows for the use of the method in an industrial

  10. Investigation of naproxen drug using mass spectrometry, thermal analyses and semi-empirical molecular orbital calculation

    Directory of Open Access Journals (Sweden)

    M.A. Zayed

    2017-03-01

    Full Text Available Naproxen (C14H14O3 is a non-steroidal anti-inflammatory drug (NSAID. It is important to investigate its structure to know the active groups and weak bonds responsible for medical activity. In the present study, naproxen was investigated by mass spectrometry (MS, thermal analysis (TA measurements (TG/DTG and DTA and confirmed by semi empirical molecular orbital (MO calculation, using PM3 procedure. These calculations included, bond length, bond order, bond strain, partial charge distribution, ionization energy and heat of formation (ΔHf. The mass spectra and thermal analysis fragmentation pathways were proposed and compared to select the most suitable scheme representing the correct fragmentation pathway of the drug in both techniques. The PM3 procedure reveals that the primary cleavage site of the charged molecule is the rupture of the COOH group (lowest bond order and high strain which followed by CH3 loss of the methoxy group. Thermal analysis of the neutral drug reveals a high response to the temperature variation with very fast rate. It decomposed in several sequential steps in the temperature range 80–400 °C. These mass losses appear as two endothermic and one exothermic peaks which required energy values of 255.42, 10.67 and 371.49 J g−1 respectively. The initial thermal ruptures are similar to that obtained by mass spectral fragmentation (COOH rupture. It was followed by the loss of the methyl group and finally by ethylene loss. Therefore, comparison between MS and TA helps in selection of the proper pathway representing its fragmentation. This comparison is successfully confirmed by MO-calculation.

  11. 3D Printing of Molecular Models with Calculated Geometries and p Orbital Isosurfaces

    Science.gov (United States)

    Carroll, Felix A.; Blauch, David N.

    2017-01-01

    3D printing was used to prepare models of the calculated geometries of unsaturated organic structures. Incorporation of p orbital isosurfaces into the models enables students in introductory organic chemistry courses to have hands-on experience with the concept of orbital alignment in strained and unstrained p systems.

  12. Thermochemistry of the reactions of PH +2 ( 1A 1) and PH +2 ( 3B 1) with CO. A G2 molecular orbital study

    Science.gov (United States)

    Esseffar, M.; Luna, A.; Mó, O.; Yáñez, M.

    1994-06-01

    The Gaussian-2 (G2) theoretical procedure, based on ab initio molecular orbital theory, is used to study the potential energy surfaces corresponding to gas phase reactions between PH +2 singlet and triplet state cations with carbon monoxide. Important differences between singlets and triplets, both regarding their bonding and their stabilities have been found. The most outstanding result is that, although the first 3B 1 excited state of PH +2 is only about 20 kcal/mol above the 1A 1 ground state, the singlet global minimum of the [H 2, P, C, O] + potential energy surface lies 61 kcal/mol below the triplet global minimum. This is so because, in general, triplet state cations are ion—dipole complexes, while the singlets are covalently bound species. In agreement with experimental evidence, only the formation of the adduct is exothermic, while all processes yielding PO or PC containing species as well as the proton transfer reaction, are strongly endothermic. Estimates of the heats of formation of H 2PO + and HCP species are given.

  13. Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

    Energy Technology Data Exchange (ETDEWEB)

    Roemelt, Michael, E-mail: michael.roemelt@theochem.rub.de [Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany and Max-Planck Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany)

    2015-07-28

    Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctions are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method.

  14. Molecular dynamics simulation based on the multi-component molecular orbital method: Application to H5O2+,D5O2+,andT5O2+

    International Nuclear Information System (INIS)

    Ishimoto, Takayoshi; Koyama, Michihisa

    2012-01-01

    Graphical abstract: Molecular dynamics method based on multi-component molecular orbital method was applied to basic hydrogen bonding systems, H 5 O 2 + , and its isotopomers (D 5 O 2 + andT 5 O 2 + ). Highlights: ► Molecular dynamics method with nuclear quantum effect was developed. ► Multi-component molecular orbital method was used as ab initio MO calculation. ► Developed method applied to basic hydrogen bonding system, H 5 O 2 + , and isotopomers. ► O ⋯ O vibrational stretching reflected to the distribution of protonic wavefunctions. ► H/D/T isotope effect was also analyzed. - Abstract: We propose a molecular dynamics (MD) method based on the multi-component molecular orbital (MC M O) method, which takes into account the quantum effect of proton directly, for the detailed analyses of proton transfer in hydrogen bonding system. The MC M O based MD (MC M O-MD) method is applied to the basic structures, H 5 O 2 + (called “Zundel ion”), and its isotopomers (D 5 O 2 + andT 5 O 2 + ). We clearly demonstrate the geometrical difference of hydrogen bonded O ⋯ O distance induced by H/D/T isotope effect because the O ⋯ O in H-compound was longer than that in D- or T-compound. We also find the strong relation between stretching vibration of O ⋯ O and the distribution of hydrogen bonded protonic wavefunction because the protonic wavefunction tends to delocalize when the O ⋯ O distance becomes short during the dynamics. Our proposed MC M O-MD simulation is expected as a powerful tool to analyze the proton dynamics in hydrogen bonding systems.

  15. Lectures on Lie groups

    CERN Document Server

    Hsiang, Wu-Yi

    2017-01-01

    This volume consists of nine lectures on selected topics of Lie group theory. We provide the readers a concise introduction as well as a comprehensive 'tour of revisiting' the remarkable achievements of S Lie, W Killing, É Cartan and H Weyl on structural and classification theory of semi-simple Lie groups, Lie algebras and their representations; and also the wonderful duet of Cartans' theory on Lie groups and symmetric spaces.With the benefit of retrospective hindsight, mainly inspired by the outstanding contribution of H Weyl in the special case of compact connected Lie groups, we develop the above theory via a route quite different from the original methods engaged by most other books.We begin our revisiting with the compact theory which is much simpler than that of the general semi-simple Lie theory; mainly due to the well fittings between the Frobenius-Schur character theory and the maximal tori theorem of É Cartan together with Weyl's reduction (cf. Lectures 1-4). It is a wonderful reality of the Lie t...

  16. The ease of lying

    NARCIS (Netherlands)

    Verschuere, B.; Spruyt, A.; Meijer, E.H.; Otgaar, H.

    2011-01-01

    Brain imaging studies suggest that truth telling constitutes the default of the human brain and that lying involves intentional suppression of the predominant truth response. By manipulating the truth proportion in the Sheffield lie test, we investigated whether the dominance of the truth response

  17. LIE n-RACKS

    OpenAIRE

    Biyogmam, Guy Roger

    2011-01-01

    In this paper, we introduce the category of Lie $n$-racks and generalize several results known on racks. In particular, we show that the tangent space of a Lie $n$-Rack at the neutral element has a Leibniz $n$-algebra structure. We also define a cohomology theory of $n$-racks..

  18. Verbal lie detection

    NARCIS (Netherlands)

    Vrij, Aldert; Taylor, Paul J.; Picornell, Isabel; Oxburgh, Gavin; Myklebust, Trond; Grant, Tim; Milne, Rebecca

    2015-01-01

    In this chapter, we discuss verbal lie detection and will argue that speech content can be revealing about deception. Starting with a section discussing the, in our view, myth that non-verbal behaviour would be more revealing about deception than speech, we then provide an overview of verbal lie

  19. Medicine, lies and deceptions.

    Science.gov (United States)

    Benn, P

    2001-04-01

    This article offers a qualified defence of the view that there is a moral difference between telling lies to one's patients, and deceiving them without lying. However, I take issue with certain arguments offered by Jennifer Jackson in support of the same conclusion. In particular, I challenge her claim that to deny that there is such a moral difference makes sense only within a utilitarian framework, and I cast doubt on the aptness of some of her examples of non-lying deception. But I argue that lies have a greater tendency to damage trust than does non-lying deception, and suggest that since many doctors do believe there is a moral boundary between the two types of deception, encouraging them to violate that boundary may have adverse general effects on their moral sensibilities.

  20. Matrix isolation FT-IR spectroscopy and molecular orbital study of sarcosine methyl ester

    Science.gov (United States)

    Gómez-Zavaglia, A.; Fausto, R.

    2004-02-01

    N-methylglycine methyl ester (sarcosine-Me) has been studied by matrix isolation FT-IR spectroscopy and molecular orbital calculations undertaken at the DFT/B3LYP and MP2 levels of theory with the 6-311++G(d,p) and 6-31++G(d,p) basis set, respectively. Twelve different conformers were located in the potential energy surface of the studied compound, with the ASC conformer being the ground conformational state. This form is analogous to the dimethylglycine methyl ester most stable conformer and is characterized by a NH⋯O intramolecular hydrogen bond; in this form, the ester group assumes the cis configuration and the OC-C-N and Lp-N-C-C (where Lp is the nitrogen lone electron pair) dihedral angles are ca. -17.8 and 171.3°, respectively. The second most stable conformer ( GSC) differs from the ASC conformer essentially in the conformation assumed by the methylamino group, which in this case is gauche ( Lp-N-C-C dihedral angle equal to 79.4°). On the other hand, the third most stable conformer ( AAC) differs from the most stable form in the conformation of the OC-C-N axis (151.4°). These three forms were predicted to differ in energy by less than ca. 5 kJ mol -1 and represent ≈95% of the total conformational population at room temperature. FT-IR spectra were obtained for sarcosine-Me isolated in argon matrices (T=9 K) revealing the presence in the matrices of the three lowest energy conformers predicted by the calculations. The matrices were prepared by deposition of the vapour of the compound using two different nozzle temperatures, 25 and 60 °C. The relative populations of the three conformers trapped in the matrices were found to be consistent with occurrence of conformational cooling during matrix deposition and with a stabilization of the most polar GSC and AAC conformers in the matrices compared to the gas phase. Indeed, like it was previously observed for the methyl ester of dimethylglycine [Phys. Chem. Chem. Phys. 5 (2003) 52] the different

  1. Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

    International Nuclear Information System (INIS)

    Hay, P.J.; Wadt, W.R.

    1985-01-01

    Ab initio effective core potentials (ECP's) have been generated to replace the innermost core electron for third-row (K--Au), fourth-row (Rb--Ag), and fifth-row (Cs--Au) atoms. The outermost core orbitals: corresponding to the ns 2 np 6 configuration for the three rows here: are not replaced by the ECP but are treated on an equal footing with the nd, (n+1)s and (n+1)p valence orbitals. These ECP's have been derived for use in molecular calculations where these outer core orbitals need to be treated explicitly rather than to be replaced by an ECP. The ECP's for the forth and fifth rows also incorporate the mass--velocity and Darwin relativistic effects into the potentials. Analytic fits to the potentials are presented for use in multicenter integral evaluation. Gaussian orbital valence basis sets are developed for the (3s, 3p, 3d, 4s, 4p), (4s, 4p, 4d, 5s, 5p), and (5s, 5p, 5d, 6s, 6p) ortibals of the three respective rows

  2. Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states.

    Science.gov (United States)

    Pinjari, Rahul V; Delcey, Mickaël G; Guo, Meiyuan; Odelius, Michael; Lundberg, Marcus

    2014-09-28

    The metal L-edge (2p → 3d) X-ray absorption spectra are affected by a number of different interactions: electron-electron repulsion, spin-orbit coupling, and charge transfer between metal and ligands, which makes the simulation of spectra challenging. The core restricted active space (RAS) method is an accurate and flexible approach that can be used to calculate X-ray spectra of a wide range of medium-sized systems without any symmetry constraints. Here, the applicability of the method is tested in detail by simulating three ferric (3d(5)) model systems with well-known electronic structure, viz., atomic Fe(3+), high-spin [FeCl6](3-) with ligand donor bonding, and low-spin [Fe(CN)6](3-) that also has metal backbonding. For these systems, the performance of the core RAS method, which does not require any system-dependent parameters, is comparable to that of the commonly used semi-empirical charge-transfer multiplet model. It handles orbitally degenerate ground states, accurately describes metal-ligand interactions, and includes both single and multiple excitations. The results are sensitive to the choice of orbitals in the active space and this sensitivity can be used to assign spectral features. A method has also been developed to analyze the calculated X-ray spectra using a chemically intuitive molecular orbital picture.

  3. Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design.

    Science.gov (United States)

    Phipps, M J S; Fox, T; Tautermann, C S; Skylaris, C-K

    2016-07-12

    We report the development and implementation of an energy decomposition analysis (EDA) scheme in the ONETEP linear-scaling electronic structure package. Our approach is hybrid as it combines the localized molecular orbital EDA (Su, P.; Li, H. J. Chem. Phys., 2009, 131, 014102) and the absolutely localized molecular orbital EDA (Khaliullin, R. Z.; et al. J. Phys. Chem. A, 2007, 111, 8753-8765) to partition the intermolecular interaction energy into chemically distinct components (electrostatic, exchange, correlation, Pauli repulsion, polarization, and charge transfer). Limitations shared in EDA approaches such as the issue of basis set dependence in polarization and charge transfer are discussed, and a remedy to this problem is proposed that exploits the strictly localized property of the ONETEP orbitals. Our method is validated on a range of complexes with interactions relevant to drug design. We demonstrate the capabilities for large-scale calculations with our approach on complexes of thrombin with an inhibitor comprised of up to 4975 atoms. Given the capability of ONETEP for large-scale calculations, such as on entire proteins, we expect that our EDA scheme can be applied in a large range of biomolecular problems, especially in the context of drug design.

  4. On lying and deceiving.

    Science.gov (United States)

    Bakhurst, D

    1992-06-01

    This article challenges Jennifer Jackson's recent defence of doctors' rights to deceive patients. Jackson maintains there is a general moral difference between lying and intentional deception: while doctors have a prima facie duty not to lie, there is no such obligation to avoid deception. This paper argues 1) that an examination of cases shows that lying and deception are often morally equivalent, and 2) that Jackson's position is premised on a species of moral functionalism that misconstrues the nature of moral obligation. Against Jackson, it is argued that both lying and intentional deception are wrong where they infringe a patient's right to autonomy or his/her right to be treated with dignity. These rights represent 'deontological constraints' on action, defining what we must not do whatever the functional value of the consequences. Medical ethics must recognise such constraints if it is to contribute to the moral integrity of medical practice.

  5. Lie algebras and applications

    CERN Document Server

    Iachello, Francesco

    2015-01-01

    This course-based primer provides an introduction to Lie algebras and some of their applications to the spectroscopy of molecules, atoms, nuclei and hadrons. In the first part, it concisely presents the basic concepts of Lie algebras, their representations and their invariants. The second part includes a description of how Lie algebras are used in practice in the treatment of bosonic and fermionic systems. Physical applications considered include rotations and vibrations of molecules (vibron model), collective modes in nuclei (interacting boson model), the atomic shell model, the nuclear shell model, and the quark model of hadrons. One of the key concepts in the application of Lie algebraic methods in physics, that of spectrum generating algebras and their associated dynamic symmetries, is also discussed. The book highlights a number of examples that help to illustrate the abstract algebraic definitions and includes a summary of many formulas of practical interest, such as the eigenvalues of Casimir operators...

  6. Theory of Lie groups

    CERN Document Server

    Chevalley, Claude

    2018-01-01

    The standard text on the subject for many years, this introductory treatment covers classical linear groups, topological groups, manifolds, analytic groups, differential calculus of Cartan, and compact Lie groups and their representations. 1946 edition.

  7. On lying and deceiving.

    Science.gov (United States)

    Bakhurst, D

    1992-01-01

    This article challenges Jennifer Jackson's recent defence of doctors' rights to deceive patients. Jackson maintains there is a general moral difference between lying and intentional deception: while doctors have a prima facie duty not to lie, there is no such obligation to avoid deception. This paper argues 1) that an examination of cases shows that lying and deception are often morally equivalent, and 2) that Jackson's position is premised on a species of moral functionalism that misconstrues the nature of moral obligation. Against Jackson, it is argued that both lying and intentional deception are wrong where they infringe a patient's right to autonomy or his/her right to be treated with dignity. These rights represent 'deontological constraints' on action, defining what we must not do whatever the functional value of the consequences. Medical ethics must recognise such constraints if it is to contribute to the moral integrity of medical practice. PMID:1619626

  8. Perspectives in Lie theory

    CERN Document Server

    Carnovale, Giovanna; Caselli, Fabrizio; Concini, Corrado; Sole, Alberto

    2017-01-01

    Lie theory is a mathematical framework for encoding the concept of symmetries of a problem, and was the central theme of an INdAM intensive research period at the Centro de Giorgi in Pisa, Italy, in the academic year 2014-2015. This book gathers the key outcomes of this period, addressing topics such as: structure and representation theory of vertex algebras, Lie algebras and superalgebras, as well as hyperplane arrangements with different approaches, ranging from geometry and topology to combinatorics.

  9. Formation of giant molecular clouds in global spiral structures: the role of orbital dynamics and cloud-cloud collisions

    International Nuclear Information System (INIS)

    Roberts, W.W. Jr.; Stewart, G.R.

    1987-01-01

    The different roles played by orbital dynamics and dissipative cloud-cloud collisions in the formation of giant molecular clouds (GMCs) in a global spiral structure are investigated. The interstellar medium (ISM) is simulated by a system of particles, representing clouds, which orbit in a spiral-perturbed, galactic gravitational field. The overall magnitude and width of the global cloud density distribution in spiral arms is very similar in the collisional and collisionless simulations. The results suggest that the assumed number density and size distribution of clouds and the details of individual cloud-cloud collisions have relatively little effect on these features. Dissipative cloud-cloud collisions play an important steadying role for the cloud system's global spiral structure. Dissipative cloud-cloud collisions also damp the relative velocity dispersion of clouds in massive associations and thereby aid in the effective assembling of GMC-like complexes

  10. Orbital momentum distributions and binding energies for the complete valence shell of molecular iodine

    International Nuclear Information System (INIS)

    Grisogono, A.M.; Pascual, R.; Weigold, E.

    1988-03-01

    The complete valence shell binding energy spectrum (8-43eV) of I 2 has been measured by using electron momentum spectroscopy at 1000eV. The complete inner valence region, corresponding to ionization from the 10 σ u and 10 σ g orbitals, has been measured for the first time and shows extensive splitting of the ionization strength due to electron correlation effects in the ion. Many-body calculations using the Green's function method have been carried out and are compared with the data. Momentum distributions, measured in both the outer and inner valence regions, are compared with those given by SCF orbital wave functions calculated with a number of different basis sets. Computed orbital position and momentum density maps for oriented I 2 molecules are discussed in comparison with the measured and calculated spherically averaged momentum distributions

  11. Image-charge-induced localization of molecular orbitals at metal-molecule interfaces

    DEFF Research Database (Denmark)

    Strange, M.; Thygesen, K. S.

    2012-01-01

    Quasiparticle (QP) wave functions, also known as Dyson orbitals, extend the concept of single-particle states to interacting electron systems. Here we employ many-body perturbation theory in the GW approximation to calculate the QP wave functions for a semiempirical model describing a pi-conjugat......Quasiparticle (QP) wave functions, also known as Dyson orbitals, extend the concept of single-particle states to interacting electron systems. Here we employ many-body perturbation theory in the GW approximation to calculate the QP wave functions for a semiempirical model describing a pi...

  12. Conformational study of sarcosine as probed by matrix-isolation FT-IR spectroscopy and molecular orbital calculations

    OpenAIRE

    Gómez-Zavaglia, Andrea; Fausto, R.

    2003-01-01

    Sarcosine (N-methylglycine) has been studied by matrix-isolation FT-IR spectroscopy and molecular orbital calculations undertaken at the DFT/B3LYP and MP2 levels of theory with the 6-311++G(d, p) and 6-31++G(d, p) basis set, respectively. Eleven different conformers were located in the potential energy surface (PES) of sarcosine, with the ASC conformer being the ground conformational state. This form is analogous to the glycine most stable conformer and is characterized by a NH...O= intramole...

  13. Orbital free ab initio molecular dynamics simulation study of some static and dynamic properties of liquid noble metals

    Directory of Open Access Journals (Sweden)

    G.M. Bhuiyan

    2012-10-01

    Full Text Available Several static and dynamic properties of liquid Cu, Ag and Au at thermodynamic states near their respective melting points, have been evaluated by means of the orbital free ab-initio molecular dynamics simulation method. The calculated static structure shows good agreement with the available X-ray and neutron diffraction data. As for the dynamic properties, the calculated dynamic structure factors point to the existence of collective density excitations along with a positive dispersion for l-Cu and l-Ag. Several transport coefficients have been obtained which show a reasonable agreement with the available experimental data.

  14. Molecular orbital calculations of the unpaired electron distribution and electric field gradients in divalent paramagnetic Ir complexes

    International Nuclear Information System (INIS)

    Nogueira, S.R.; Vugman, N.V.; Guenzburger, D.

    1988-01-01

    Semi-empirical Molecular Orbital calculations were performed for the paramagnetic complex ions [Ir(CN) 5 ] 3- , [Ir(CN) 5 Cl] 4- and [Ir(CN) 4 Cl 2 ] 4- . Energy levels schemes and Mulliken-type populations were obtained. The distribution of the unpaired spin over the atoms in the complexes was derived, and compared to data obtained from Electron Paramagnetic Resonance spectra with the aid of a Ligand Field model. The electric field gradients at the Ir nucleus were calculated and compared to experiment. The results are discussed in terms of the chemical bonds formed by Ir and the ligands. (author) [pt

  15. Lying in neuropsychology.

    Science.gov (United States)

    Seron, X

    2014-10-01

    The issue of lying occurs in neuropsychology especially when examinations are conducted in a forensic context. When a subject intentionally either presents non-existent deficits or exaggerates their severity to obtain financial or material compensation, this behaviour is termed malingering. Malingering is discussed in the general framework of lying in psychology, and the different procedures used by neuropsychologists to evidence a lack of collaboration at examination are briefly presented and discussed. When a lack of collaboration is observed, specific emphasis is placed on the difficulty in unambiguously establishing that this results from the patient's voluntary decision. Copyright © 2014. Published by Elsevier SAS.

  16. A third-generation density-functional-theory-based method for calculating canonical molecular orbitals of large molecules.

    Science.gov (United States)

    Hirano, Toshiyuki; Sato, Fumitoshi

    2014-07-28

    We used grid-free modified Cholesky decomposition (CD) to develop a density-functional-theory (DFT)-based method for calculating the canonical molecular orbitals (CMOs) of large molecules. Our method can be used to calculate standard CMOs, analytically compute exchange-correlation terms, and maximise the capacity of next-generation supercomputers. Cholesky vectors were first analytically downscaled using low-rank pivoted CD and CD with adaptive metric (CDAM). The obtained Cholesky vectors were distributed and stored on each computer node in a parallel computer, and the Coulomb, Fock exchange, and pure exchange-correlation terms were calculated by multiplying the Cholesky vectors without evaluating molecular integrals in self-consistent field iterations. Our method enables DFT and massively distributed memory parallel computers to be used in order to very efficiently calculate the CMOs of large molecules.

  17. A Modified ELISA Accurately Measures Secretion of High Molecular Weight Hyaluronan (HA) by Graves' Disease Orbital Cells

    Science.gov (United States)

    Krieger, Christine C.

    2014-01-01

    Excess production of hyaluronan (hyaluronic acid [HA]) in the retro-orbital space is a major component of Graves' ophthalmopathy, and regulation of HA production by orbital cells is a major research area. In most previous studies, HA was measured by ELISAs that used HA-binding proteins for detection and rooster comb HA as standards. We show that the binding efficiency of HA-binding protein in the ELISA is a function of HA polymer size. Using gel electrophoresis, we show that HA secreted from orbital cells is primarily comprised of polymers more than 500 000. We modified a commercially available ELISA by using 1 million molecular weight HA as standard to accurately measure HA of this size. We demonstrated that IL-1β-stimulated HA secretion is at least 2-fold greater than previously reported, and activation of the TSH receptor by an activating antibody M22 from a patient with Graves' disease led to more than 3-fold increase in HA production in both fibroblasts/preadipocytes and adipocytes. These effects were not consistently detected with the commercial ELISA using rooster comb HA as standard and suggest that fibroblasts/preadipocytes may play a more prominent role in HA remodeling in Graves' ophthalmopathy than previously appreciated. PMID:24302624

  18. Orbital momentum distribution and binding energies for the complete valence shell of molecular bromine

    International Nuclear Information System (INIS)

    Frost, L.; Grisogono, A.M.; Weigold, E.

    1987-08-01

    The binding energy spectrum of Br 2 has been recorded in both the outer and inner valence regions using electron momentum spectroscopy. The measurements are compared with the results of several Green's function calculations using different approximations and based on both polarized and unpolarized wave functions. The inner valence region, observed for the first time, is found to exhibit complex structure that is shown to be due to many-body effects, thus indicating a breakdown of the simple MO picture for ionization in this region. Momentum distributions for the three outer valence orbitals are also measured and compared with spherically averaged calculations using the target Hartree-Fock and plane wave impulse approximations. The effect of polarization functions in the basis set is investigated. Orbital density maps in both momentum and position space have been calculated and compared with the experimental measurements

  19. a Moessbauer Effect and Fenske-Hall Molecular Orbital Study of the Electronic Properties of Organoiron Clusters.

    Science.gov (United States)

    Buhl, Margaret Linn

    The electronic properties of trinuclear iron, tetranuclear iron butterfly, iron-cobalt, and iron-copper clusters have been studied experimentally at 78K by the Mossbauer effect and theoretically by Fenske-Hall molecular orbital calculations. The Mossbauer effect isomer shift is very sensitive to the differences in the iron s-electron densities in these clusters and, as expected, decreases as the sum of the iron 4s Mulliken population and the Clementi and Raimondi effective nuclear charge increases. The molecular orbital wave functions and the Mulliken atomic charges are used to calculate the electric field gradient at the metal nuclei and the iron Mossbauer effect quadrupole splittings. The valence contribution was found to be the major component of the electric field gradient in all the clusters studied. In general the calculated value of Delta E_ {Q} is larger than the observed value, as a result of neglect of the valence Sternheimer factor, R. The metal charge depends upon its electronegativity and upon the nature of its Lewis base ligands. The carbonyl ligand carbon charge becomes more positive as the metal electronegativity increases. The oxygen charge becomes more negative as the anionic cluster charge increases, and in so doing, yields the maximum anionic charge separation. The electronic properties of the terminal carbonyl ligands are similar to those of carbon monoxide, whereas the electronic properties of the bridging carbonyl ligands are similar to those of the carbonyl group found in aldehydes and ketones.

  20. Molecular docking, TG/DTA, molecular structure, harmonic vibrational frequencies, natural bond orbital and TD-DFT analysis of diphenyl carbonate by DFT approach

    Science.gov (United States)

    Xavier, S.; Periandy, S.; Carthigayan, K.; Sebastian, S.

    2016-12-01

    Vibrational spectral analysis of Diphenyl Carbonate (DPC) is carried out by using FT-IR and FT-Raman spectroscopic techniques. It is found that all vibrational modes are in the expected region. Gaussian computational calculations were performed using B3LYP method with 6-311++G (d, p) basis set. The computed geometric parameters are in good agreement with XRD data. The observation shows that the structure of the carbonate group is unsymmetrical by ∼5° due to the attachment of the two phenyl rings. The stability of the molecule arising from hyperconjugative interaction and charge delocalization are analyzed by Natural Bond Orbital (NBO) study and the results show the lone pair transition has higher stabilization energy compared to all other. The 1H and 13C NMR chemical shifts are calculated using the Gauge-Including Atomic Orbital (GIAO) method with B3LYP/6-311++G (d, p) method. The chemical shifts computed theoretically go very closer to the experimental results. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies and Molecular electrostatic potential (MEP) exhibit the high reactivity nature of the molecule. The non-linear optical property of the DPC molecule predicted theoretically found to be good candidate for NLO material. TG/DTA analysis was made and decomposition of the molecule with respect to the temperature was studied. DPC having the anthelmintic activity is docked in the Hemoglobin of Fasciola hepatica protein. The DPC has been screened to antimicrobial activity and found to exhibit antibacterial effects.

  1. Harmonic analysis on exponential solvable Lie groups

    CERN Document Server

    Fujiwara, Hidenori

    2015-01-01

    This book is the first one that brings together recent results on the harmonic analysis of exponential solvable Lie groups. There still are many interesting open problems, and the book contributes to the future progress of this research field. As well, various related topics are presented to motivate young researchers. The orbit method invented by Kirillov is applied to study basic problems in the analysis on exponential solvable Lie groups. This method tells us that the unitary dual of these groups is realized as the space of their coadjoint orbits. This fact is established using the Mackey theory for induced representations, and that mechanism is explained first. One of the fundamental problems in the representation theory is the irreducible decomposition of induced or restricted representations. Therefore, these decompositions are studied in detail before proceeding to various related problems: the multiplicity formula, Plancherel formulas, intertwining operators, Frobenius reciprocity, and associated alge...

  2. Lie symmetries and superintegrability

    International Nuclear Information System (INIS)

    Nucci, M C; Post, S

    2012-01-01

    We show that a known superintegrable system in two-dimensional real Euclidean space (Post and Winternitz 2011 J. Phys. A: Math. Theor. 44 162001) can be transformed into a linear third-order equation: consequently we construct many autonomous integrals—polynomials up to order 18—for the same system. The reduction method and the connection between Lie symmetries and Jacobi last multiplier are used.

  3. Lie bialgebras with triangular decomposition

    International Nuclear Information System (INIS)

    Andruskiewitsch, N.; Levstein, F.

    1992-06-01

    Lie bialgebras originated in a triangular decomposition of the underlying Lie algebra are discussed. The explicit formulas for the quantization of the Heisenberg Lie algebra and some motion Lie algebras are given, as well as the algebra of rational functions on the quantum Heisenberg group and the formula for the universal R-matrix. (author). 17 refs

  4. Ab initio Molecular Orbital Studies of the Vibrational Spectra of some ...

    African Journals Online (AJOL)

    NJD

    2004-06-15

    Jun 15, 2004 ... molecular complexes containing the family of Lewis acids carbon dioxide ..... cating a successively weaker interaction along the series. For. SO2. ..... Schleyer, H.F. Schaefer III, P.R. Scheiner, W.L. Jorgensen, W. Thiel and.

  5. Lie groups, lie algebras, and representations an elementary introduction

    CERN Document Server

    Hall, Brian

    2015-01-01

    This textbook treats Lie groups, Lie algebras and their representations in an elementary but fully rigorous fashion requiring minimal prerequisites. In particular, the theory of matrix Lie groups and their Lie algebras is developed using only linear algebra, and more motivation and intuition for proofs is provided than in most classic texts on the subject. In addition to its accessible treatment of the basic theory of Lie groups and Lie algebras, the book is also noteworthy for including: a treatment of the Baker–Campbell–Hausdorff formula and its use in place of the Frobenius theorem to establish deeper results about the relationship between Lie groups and Lie algebras motivation for the machinery of roots, weights and the Weyl group via a concrete and detailed exposition of the representation theory of sl(3;C) an unconventional definition of semisimplicity that allows for a rapid development of the structure theory of semisimple Lie algebras a self-contained construction of the representations of compac...

  6. Proposed alteration of images of molecular orbitals obtained using a scanning tunneling microscope as a probe of electron correlation.

    Science.gov (United States)

    Toroz, Dimitrios; Rontani, Massimo; Corni, Stefano

    2013-01-04

    Scanning tunneling spectroscopy (STS) allows us to image single molecules decoupled from the supporting substrate. The obtained images are routinely interpreted as the square moduli of molecular orbitals, dressed by the mean-field electron-electron interaction. Here we demonstrate that the effect of electron correlation beyond the mean field qualitatively alters the uncorrelated STS images. Our evidence is based on the ab initio many-body calculation of STS images of planar molecules with metal centers. We find that many-body correlations alter significantly the image spectral weight close to the metal center of the molecules. This change is large enough to be accessed experimentally, surviving to molecule-substrate interactions.

  7. Measurement of the ionization probability of the 1s sigma molecular orbital in half a collision at zero impact parameter

    International Nuclear Information System (INIS)

    Chemin, J.F.; Andriamonje, S.; Guezet, D.; Thibaud, J.P.; Aguer, P.; Hannachi, F.; Bruandet, J.F.

    1984-01-01

    We have measured, for the first time, the ionization probability Psub(1s sigma) of the 1s sigma molecular orbital in the way into a nuclear reaction (in half a collision at zero impact parameter) in a near symmetric collision 58 Ni + 54 Fe at 230 MeV leads to a compound nucleus of 112 Xe highly excited which decays first by sequential emission of charged particles and then by sequential emission of gamma rays. The determination of Psub(1s sigma) is based on the coincidence measurement between X-rays and γ-rays and the Doppler shift method is used to discrimine the ''atomic'' and ''nuclear'' X-rays

  8. Ab initio molecular orbital and infrared spectroscopic study of the conformation of secondary amides: derivatives of formanilide, acetanilide and benzylamides

    Science.gov (United States)

    Ilieva, S.; Hadjieva, B.; Galabov, B.

    1999-09-01

    Ab initio molecular orbital calculations at HF/4-31G level and infrared spectroscopic data for the frequencies are applied to analyse the grouping in a series model aromatic secondary amides: formanilide; acetanilide; o-methylacetanilide; 2,6-dimethylformanilide, 2,6-dimethylacetanilide; N-benzylacetamide and N-benzylformamide. The theoretical and experimental data obtained show that the conformational state of the molecules studied is determined by the fine balance of several intramolecular factors: resonance effect between the amide group and the aromatic ring, steric interaction between various substituents around the -NH-CO- grouping in the aromatic ring, conjugation between the carbonyl bond and the nitrogen lone pair as well as direct field influences inside the amide group.

  9. Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energies

    Science.gov (United States)

    Zhang, DaDi; Yang, Xiaolong; Zheng, Xiao; Yang, Weitao

    2018-04-01

    Electron affinity (EA) is the energy released when an additional electron is attached to an atom or a molecule. EA is a fundamental thermochemical property, and it is closely pertinent to other important properties such as electronegativity and hardness. However, accurate prediction of EA is difficult with density functional theory methods. The somewhat large error of the calculated EAs originates mainly from the intrinsic delocalisation error associated with the approximate exchange-correlation functional. In this work, we employ a previously developed non-empirical global scaling correction approach, which explicitly imposes the Perdew-Parr-Levy-Balduz condition to the approximate functional, and achieve a substantially improved accuracy for the calculated EAs. In our approach, the EA is given by the scaling corrected Kohn-Sham lowest unoccupied molecular orbital energy of the neutral molecule, without the need to carry out the self-consistent-field calculation for the anion.

  10. Lie groups for pedestrians

    CERN Document Server

    Lipkin, Harry J

    2002-01-01

    According to the author of this concise, high-level study, physicists often shy away from group theory, perhaps because they are unsure which parts of the subject belong to the physicist and which belong to the mathematician. However, it is possible for physicists to understand and use many techniques which have a group theoretical basis without necessarily understanding all of group theory. This book is designed to familiarize physicists with those techniques. Specifically, the author aims to show how the well-known methods of angular momentum algebra can be extended to treat other Lie group

  11. Lied Transplant Center

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1996-02-01

    The Department of Energy has prepared an Environmental Assessment (DOE/EA-1143) evaluating the construction, equipping and operation of the proposed Lied Transplant Center at the University of Nebraska Medical Center in Omaha, Nebraska. Based on the analysis in the EA, the DOE has determined that the proposed action does not constitute a major federal action significantly affecting the quality of the human environment within the meaning of the National Environmental Policy Act of 1969 (NEPA). Therefore, the preparation of an Environmental Statement in not required.

  12. Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane

    Energy Technology Data Exchange (ETDEWEB)

    Zarycz, M. Natalia C., E-mail: mnzarycz@gmail.com; Provasi, Patricio F., E-mail: patricio@unne.edu.ar [Department of Physics, University of Northeastern - CONICET, Av. Libertad 5500, Corrientes W3404AAS (Argentina); Sauer, Stephan P. A., E-mail: sauer@kiku.dk [Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø (Denmark)

    2014-10-21

    We discuss the effect of electron correlation on the unexpected differential sensitivity (UDS) in the {sup 1}J(C–H) coupling constant of CH{sub 4} using a decomposition into contributions from localized molecular orbitals and compare with the {sup 1}J(N–H) coupling constant in NH{sub 3}. In particular, we discuss the well known fact that uncorrelated coupled Hartree-Fock (CHF) calculations are not able to reproduce the UDS in methane. For this purpose we have implemented for the first time a localized molecular orbital analysis for the second order polarization propagator approximation with coupled cluster singles and doubles amplitudes—SOPPA(CCSD) in the DALTON program. Comparing the changes in the localized orbital contributions at the correlated SOPPA and SOPPA(CCSD) levels and at the uncorrelated CHF level, we find that the latter overestimates the effect of stretching the bond between the coupled atoms on the contribution to the coupling from the localized bonding orbital between these atoms. This disturbs the subtle balance between the molecular orbital contributions, which lead to the UDS in methane.

  13. Structural Characterization of MAO and Related Aluminum Complexes. 1. Solid-State 27 Al NMR with Comparison to EFG Tensors from ab Initio Molecular Orbital Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Bryant, Pamela L.; Harwell, Chris; Mrse, Anthony A.; Emery, Earl F.; Gan, Zhedong; Caldwell, Tod; Reyes, Arneil P.; Kuhns, Philip; Hoyt, David W.; Simeral, Larry S.; Hall, Randall W.; Butler, Leslie G.

    2001-11-07

    Aminato and propanolato aluminum clusters with 3-, 4-, and 6-coordinate aluminum sites are studied with three 27Al NMR techniques optimized for large 27Al Quadrupole coupling constants: field-swept, frequency-stepped, and high-field MAS NMR. The 27Al quadrupole coupling constants and asymmetry parameters of molecular species, both experimental and derived from ab initio molecular orbital calculations, are correlated with structure.

  14. Failure of single electron descriptions of molecular orbital collision processes. [Electron promotion mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Elston, S.B.

    1978-01-01

    Inner-shell excitation occurring in low and moderate (keV range) energy collisions between light atomic and ionic systems is frequently describable in terms of molecular promotion mechanisms, which were extensively explored both theoretically and experimentally. The bulk of such studies have concentrated on processes understandable through the use of single- and independent-electron models. Nonetheless, it is possible to find cases of inner-shell excitation in relatively simple collision systems which involve nearly simultaneous multiple-electron transitions and transitions induced by inherently two-electron interactions. Evidence for these many- and nonindependent-electron phenomena in inner-shell excitation processes and the importance of considering such effects in the interpretation of collisionally induced excitation spectra is discussed. 13 references.

  15. Lie Quasi-Bialgebras and Cohomology of Lie algebra

    International Nuclear Information System (INIS)

    Bangoura, Momo

    2010-05-01

    Lie quasi-bialgebras are natural generalisations of Lie bialgebras introduced by Drinfeld. To any Lie quasi-bialgebra structure of finite-dimensional (G, μ, γ, φ), corresponds one Lie algebra structure on D = G + G*, called the double of the given Lie quasi-bialgebra. We show that there exist on ΛG, the exterior algebra of G, a D-module structure and we establish an isomorphism of D-modules between ΛD and End(ΛG), D acting on ΛD by the adjoint action. (author) [fr

  16. Renormalized Lie perturbation theory

    International Nuclear Information System (INIS)

    Rosengaus, E.; Dewar, R.L.

    1981-07-01

    A Lie operator method for constructing action-angle transformations continuously connected to the identity is developed for area preserving mappings. By a simple change of variable from action to angular frequency a perturbation expansion is obtained in which the small denominators have been renormalized. The method is shown to lead to the same series as the Lagrangian perturbation method of Greene and Percival, which converges on KAM surfaces. The method is not superconvergent, but yields simple recursion relations which allow automatic algebraic manipulation techniques to be used to develop the series to high order. It is argued that the operator method can be justified by analytically continuing from the complex angular frequency plane onto the real line. The resulting picture is one where preserved primary KAM surfaces are continuously connected to one another

  17. Ultrafast molecular imaging by laser-induced electron diffraction

    International Nuclear Information System (INIS)

    Peters, M.; Nguyen-Dang, T. T.; Cornaggia, C.; Saugout, S.; Charron, E.; Keller, A.; Atabek, O.

    2011-01-01

    We address the feasibility of imaging geometric and orbital structures of a polyatomic molecule on an attosecond time scale using the laser-induced electron diffraction (LIED) technique. We present numerical results for the highest molecular orbitals of the CO 2 molecule excited by a near-infrared few-cycle laser pulse. The molecular geometry (bond lengths) is determined within 3% of accuracy from a diffraction pattern which also reflects the nodal properties of the initial molecular orbital. Robustness of the structure determination is discussed with respect to vibrational and rotational motions with a complete interpretation of the laser-induced mechanisms.

  18. Lying relies on the truth

    NARCIS (Netherlands)

    Debey, E.; De Houwer, J.; Verschuere, B.

    2014-01-01

    Cognitive models of deception focus on the conflict-inducing nature of the truth activation during lying. Here we tested the counterintuitive hypothesis that the truth can also serve a functional role in the act of lying. More specifically, we examined whether the construction of a lie can involve a

  19. Purposes and Effects of Lying.

    Science.gov (United States)

    Hample, Dale

    Three exploratory studies were aimed at describing the purposes of lies and the consequences of lying. Data were collected through a partly open-ended questionnaire, a content analysis of several tape-recorded interviews, and a large-scale survey. The results showed that two of every three lies were told for selfish reasons, while three of every…

  20. Lie Algebras and Integrable Systems

    International Nuclear Information System (INIS)

    Zhang Yufeng; Mei Jianqin

    2012-01-01

    A 3 × 3 matrix Lie algebra is first introduced, its subalgebras and the generated Lie algebras are obtained, respectively. Applications of a few Lie subalgebras give rise to two integrable nonlinear hierarchies of evolution equations from their reductions we obtain the nonlinear Schrödinger equations, the mKdV equations, the Broer-Kaup (BK) equation and its generalized equation, etc. The linear and nonlinear integrable couplings of one integrable hierarchy presented in the paper are worked out by casting a 3 × 3 Lie subalgebra into a 2 × 2 matrix Lie algebra. Finally, we discuss the elliptic variable solutions of a generalized BK equation. (general)

  1. Politicians lie, so do I.

    Science.gov (United States)

    Celse, Jérémy; Chang, Kirk

    2017-11-30

    This research analyzed whether political leaders make people lie via priming experiments. Priming is a non-conscious and implicit memory effect in which exposure to one stimulus affects the response to another. Following priming theories, we proposed an innovative concept that people who perceive leaders to be dishonest (such as liars) are likely to lie themselves. We designed three experiments to analyze and critically discussed the potential influence of prime effect on lying behavior, through the prime effect of French political leaders (including general politicians, presidents and parties). Experiment 1 discovered that participants with non-politician-prime were less likely to lie (compared to politician-prime). Experiment 2A discovered that, compared to Hollande-prime, Sarkozy-prime led to lying behavior both in gravity (i.e., bigger lies) and frequency (i.e., lying more frequently). Experiment 2B discovered that Republicans-prime yielded an impact on more lying behavior, and Sarkozy-prime made such impact even stronger. Overall, the research findings suggest that lying can be triggered by external influencers such as leaders, presidents and politicians in the organizations. Our findings have provided valuable insights into organizational leaders and managers in their personnel management practice, especially in the intervention of lying behavior. Our findings also have offered new insights to explain non-conscious lying behavior.

  2. X-ray photoelectron spectra structure of actinide compounds stipulated by electrons of the inner valence molecular orbitals (IVMO)

    International Nuclear Information System (INIS)

    Teterin, Yu. A.; Ivanov, K. E.

    1997-01-01

    Development of precise X-ray photoelectron spectroscopy using X-ray radiation hν< 1.5 KeV allowed to carry out immediate investigations of fine spectra structure of both weakly bond and deep electrons. Based on the experiments and the obtained results it may be concluded: 1. Under favourable conditions the inner valence molecular orbitals (IVMO) may form in all actinide compounds. 2. The XPS spectra fine structure stipulated by IVMO electrons allows to judge upon the degree of participation of the filled AO electrons in the chemical bond, on the structure o considered atom close environment and the bond lengths in compounds. For amorphous compounds the obtaining of such data based on X-ray structure analysis is restricted. 3. The summary contribution of IVMO electrons to the absolute value of the chemical bonding is comparable with the corresponding value of OMO electrons contribution to the atomic bonding. This fact is very important and new in chemistry. (author)

  3. Basis set construction for molecular electronic structure theory: natural orbital and Gauss-Slater basis for smooth pseudopotentials.

    Science.gov (United States)

    Petruzielo, F R; Toulouse, Julien; Umrigar, C J

    2011-02-14

    A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multiconfigurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear diatomic molecule to produce a balanced basis set. Two general features that facilitate this basis construction are demonstrated. First, weak coupling exists between the optimal exponents of primitives with different angular momenta. Second, the optimal primitive exponents for a chosen system depend weakly on the particular level of theory employed for optimization. The explicit case considered here is a basis set appropriate for the Burkatzki-Filippi-Dolg pseudopotentials. Since these pseudopotentials are finite at nuclei and have a Coulomb tail, the recently proposed Gauss-Slater functions are the appropriate primitives. Double- and triple-zeta bases are developed for elements hydrogen through argon. These new bases offer significant gains over the corresponding Burkatzki-Filippi-Dolg bases at various levels of theory. Using a Gaussian expansion of the basis functions, these bases can be employed in any electronic structure method. Quantum Monte Carlo provides an added benefit: expansions are unnecessary since the integrals are evaluated numerically.

  4. X-ray spectroscopy of electronic quasimolecules. I. Isolation and study of particular K molecular-orbital transitions

    International Nuclear Information System (INIS)

    Liarokapis, E.; Zouros, T.J.M.; Greenberg, J.S.

    1987-01-01

    Selected K molecular-orbital (MO) transitions in collisions of 100-, 160-, and 200-MeV /sup 93/Nb on /sup 93/Nb and 200-MeV /sup 93/Nb on /sup 120/Sn have been isolated in a MO x-ray--K x-ray coincidence measurement. This experiment exploits the cascade relationship between the MO x rays emitted in transitions from the (2pπ/sub x/, 2pσ) MO's into the 1sσ MO and the characteristic K x ray which follows from the filling of the ensuing vacancy in the projectile or target atoms after their separation. In both symmetric and asymmetric systems, most of the high-energy MO x rays (C2 radiation) were found to be in coincidence with characteristic K x rays while the low-energy MO x rays (C1 radiation) were not correlated to the K x rays. Noncascade processes due to multiple vacancies in the 1sσ and 2pσ MO's were also found to contribute a small amount to the true MO x-ray--K x-ray coincidences. Theoretical estimates of the relative contributions of the isolated transitions as well as contributions from multiple vacancies are discussed

  5. Fullerene/layered antiferromagnetic reconstructed spinterface: Subsurface layer dominates molecular orbitals' spin-split and large induced magnetic moment

    Science.gov (United States)

    Shao, Yangfan; Pang, Rui; Pan, Hui; Shi, Xingqiang

    2018-03-01

    The interfaces between organic molecules and magnetic metals have gained increasing interest for both fundamental reasons and applications. Among them, the C60/layered antiferromagnetic (AFM) interfaces have been studied only for C60 bonded to the outermost ferromagnetic layer [S. L. Kawahara et al., Nano Lett. 12, 4558 (2012) and D. Li et al., Phys. Rev. B 93, 085425 (2016)]. Here, via density functional theory calculations combined with evidence from the literature, we demonstrate that C60 adsorption can reconstruct the layered-AFM Cr(001) surface at elevated annealing temperatures so that C60 bonds to both the outermost and the subsurface Cr layers in opposite spin directions. Surface reconstruction drastically changes the adsorbed molecule spintronic properties: (1) the spin-split p-d hybridization involves multi-orbitals of C60 and top two layers of Cr with opposite spin-polarization, (2) the subsurface Cr atom dominates the C60 electronic properties, and (3) the reconstruction induces a large magnetic moment of 0.58 μB in C60 as a synergistic effect of the top two Cr layers. The induced magnetic moment in C60 can be explained by the magnetic direct-exchange mechanism, which can be generalized to other C60/magnetic metal systems. Understanding these complex hybridization behaviors is a crucial step for molecular spintronic applications.

  6. Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins

    DEFF Research Database (Denmark)

    García Lastra, Juan Maria; Cook, P. L.; Himpsel, F. J.

    2010-01-01

    Porphyrins are widely used as dye molecules in solar cells. Knowing the energies of their frontier orbitals is crucial for optimizing the energy level structure of solar cells. We use near edge x-ray absorption fine structure (NEXAFS) spectroscopy to obtain the energy of the lowest unoccupied...... molecular orbital (LUMO) with respect to the N-1s core level of the molecule. A systematic energy shift of the N-1s to LUMO transition is found along a series of 3d metal octaethylporphyrins and explained by density functional theory. It is mainly due to a shift of the N-1s level rather than a shift...

  7. MgH Rydberg series: Transition energies from electron propagator theory and oscillator strengths from the molecular quantum defect orbital method

    Science.gov (United States)

    Corzo, H. H.; Velasco, A. M.; Lavín, C.; Ortiz, J. V.

    2018-02-01

    Vertical excitation energies belonging to several Rydberg series of MgH have been inferred from 3+ electron-propagator calculations of the electron affinities of MgH+ and are in close agreement with experiment. Many electronically excited states with n > 3 are reported for the first time and new insight is given on the assignment of several Rydberg series. Valence and Rydberg excited states of MgH are distinguished respectively by high and low pole strengths corresponding to Dyson orbitals of electron attachment to the cation. By applying the Molecular Quantum Defect Orbital method, oscillator strengths for electronic transitions involving Rydberg states also have been determined.

  8. A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein-Zernike self-consistent field approach

    Science.gov (United States)

    Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

    2015-07-01

    In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl- + CH3Cl → ClCH3 + Cl-) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

  9. A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach

    International Nuclear Information System (INIS)

    Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

    2015-01-01

    In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein–Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple S N 2 reaction (Cl − + CH 3 Cl → ClCH 3 + Cl − ) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF

  10. A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: multi-center molecular Ornstein-Zernike self-consistent field approach.

    Science.gov (United States)

    Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

    2015-07-07

    In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl(-) + CH3Cl → ClCH3 + Cl(-)) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

  11. Nonflexible Lie-admissible algebras

    International Nuclear Information System (INIS)

    Myung, H.C.

    1978-01-01

    We discuss the structure of Lie-admissible algebras which are defined by nonflexible identities. These algebras largely arise from the antiflexible algebras, 2-varieties and associator dependent algebras. The nonflexible Lie-admissible algebras in our discussion are in essence byproducts of the study of nonassociative algebras defined by identities of degree 3. The main purpose is to discuss the classification of simple Lie-admissible algebras of nonflexible type

  12. Lie families: theory and applications

    International Nuclear Information System (INIS)

    Carinena, Jose F; Grabowski, Janusz; De Lucas, Javier

    2010-01-01

    We analyze the families of non-autonomous systems of first-order ordinary differential equations admitting a common time-dependent superposition rule, i.e. a time-dependent map expressing any solution of each of these systems in terms of a generic set of particular solutions of the system and some constants. We next study the relations of these families, called Lie families, with the theory of Lie and quasi-Lie systems and apply our theory to provide common time-dependent superposition rules for certain Lie families.

  13. Lying in business : Insights from Hanna Arendt's 'Lying in Politics'

    NARCIS (Netherlands)

    Eenkhoorn, P.; Graafland, J.J.

    2011-01-01

    The political philosopher Hannah Arendt develops several arguments regarding why truthfulness cannot be counted among the political virtues. This article shows that similar arguments apply to lying in business. Based on Hannah Arendt's theory, we distinguish five reasons why lying is a structural

  14. Positron-attachment to small molecules: Vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach

    Energy Technology Data Exchange (ETDEWEB)

    Tachikawa, Masanori [Quantum Chemistry Division, Graduate School of NanoBioScience, Yokohama City University, 22-2 Seto, Kanazawa, Yokohama 236-0027 (Japan)

    2015-12-31

    To theoretically demonstrate the binding of a positron to small polarized molecules, we have calculated the vibrational averaged positron affinity (PA) values along the local vibrational contribution with the configuration interaction level of multi-component molecular orbital method. This method can take the electron-positron correlation contribution into account through single electronic - single positronic excitation configurations. The PA values are enhanced by including the local vibrational contribution from vertical PA values due to the anharmonicity of the potential.

  15. Internal rotation of 1-Aryl-3,3-dialkyltriazenes. Comparison of semiempirical molecular orbital calculations with far-infrared, Raman, and NMR spectroscopic results

    International Nuclear Information System (INIS)

    Panitz, J.C.; Lippert, T.; Wokaun, A.

    1994-01-01

    PM3 and AM1 semiempirical molecular orbital techniques are used to establish a model for internal rotation about the N 2 -N 3 axis of 1-aryl-3,3-dialkyltriazines. The PM3 method is satisfactory for obtaining agreement between the experimental and calculated results, but the AM1 method has an artifact in the potential energy curve of internal rotation about the N 2 -N 3 axis. 24 refs., 6 figs., 5 tabs

  16. Gradings on simple Lie algebras

    CERN Document Server

    Elduque, Alberto

    2013-01-01

    Gradings are ubiquitous in the theory of Lie algebras, from the root space decomposition of a complex semisimple Lie algebra relative to a Cartan subalgebra to the beautiful Dempwolff decomposition of E_8 as a direct sum of thirty-one Cartan subalgebras. This monograph is a self-contained exposition of the classification of gradings by arbitrary groups on classical simple Lie algebras over algebraically closed fields of characteristic not equal to 2 as well as on some nonclassical simple Lie algebras in positive characteristic. Other important algebras also enter the stage: matrix algebras, the octonions, and the Albert algebra. Most of the presented results are recent and have not yet appeared in book form. This work can be used as a textbook for graduate students or as a reference for researchers in Lie theory and neighboring areas.

  17. Lie groups, Lie algebras, and some of their applications

    CERN Document Server

    Gilmore, Robert

    1974-01-01

    Lie group theory plays an increasingly important role in modern physical theories. Many of its calculations remain fundamentally unchanged from one field of physics to another, altering only in terms of symbols and the language. Using the theory of Lie groups as a unifying vehicle, concepts and results from several fields of physics can be expressed in an extremely economical way. With rigor and clarity, this text introduces upper-level undergraduate students to Lie group theory and its physical applications.An opening discussion of introductory concepts leads to explorations of the classical

  18. Comparative molecular-orbital and atomic-orbital study of electron transfer and excitation in He++Na(3s) collisions at energies of 0.05 to 20 keV/amu

    International Nuclear Information System (INIS)

    Fritsch, W.; Kimura, M.; Lane, N.F.

    1990-01-01

    Electron transfer and excitation in 0.05- to 20-keV/amu He + +Na(3s) collisions is studied theoretically within the close-coupling method with two-electron molecular- and atomic-orbital expansion basis sets. Results agree with the trend of other information on this system. Remaining discrepancies that are larger than those in similar contemporary studies of one-electron systems are discussed with reference to the convergence of this two-electron study. Results for the integral alignment parameter A 20 are also presented as a guideline for future experimental study

  19. Theory of super LIE groups

    International Nuclear Information System (INIS)

    Prakash, M.

    1985-01-01

    The theory of supergravity has attracted increasing attention in the recent years as a unified theory of elementary particle interactions. The superspace formulation of the theory is highly suggestive of an underlying geometrical structure of superspace. It also incorporates the beautifully geometrical general theory of relativity. It leads us to believe that a better understanding of its geometry would result in a better understanding of the theory itself, and furthermore, that the geometry of superspace would also have physical consequences. As a first step towards that goal, we develop here a theory of super Lie groups. These are groups that have the same relation to a super Lie algebra as Lie groups have to a Lie algebra. More precisely, a super Lie group is a super-manifold and a group such that the group operations are super-analytic. The super Lie algebra of a super Lie group is related to the local properties of the group near the identity. This work develops the algebraic and super-analytical tools necessary for our theory, including proofs of a set of existence and uniqueness theorems for a class of super-differential equations

  20. Invariants of triangular Lie algebras

    International Nuclear Information System (INIS)

    Boyko, Vyacheslav; Patera, Jiri; Popovych, Roman

    2007-01-01

    Triangular Lie algebras are the Lie algebras which can be faithfully represented by triangular matrices of any finite size over the real/complex number field. In the paper invariants ('generalized Casimir operators') are found for three classes of Lie algebras, namely those which are either strictly or non-strictly triangular, and for so-called special upper triangular Lie algebras. Algebraic algorithm of Boyko et al (2006 J. Phys. A: Math. Gen.39 5749 (Preprint math-ph/0602046)), developed further in Boyko et al (2007 J. Phys. A: Math. Theor.40 113 (Preprint math-ph/0606045)), is used to determine the invariants. A conjecture of Tremblay and Winternitz (2001 J. Phys. A: Math. Gen.34 9085), concerning the number of independent invariants and their form, is corroborated

  1. Low-lying excited states by constrained DFT

    Science.gov (United States)

    Ramos, Pablo; Pavanello, Michele

    2018-04-01

    Exploiting the machinery of Constrained Density Functional Theory (CDFT), we propose a variational method for calculating low-lying excited states of molecular systems. We dub this method eXcited CDFT (XCDFT). Excited states are obtained by self-consistently constraining a user-defined population of electrons, Nc, in the virtual space of a reference set of occupied orbitals. By imposing this population to be Nc = 1.0, we computed the first excited state of 15 molecules from a test set. Our results show that XCDFT achieves an accuracy in the predicted excitation energy only slightly worse than linear-response time-dependent DFT (TDDFT), but without incurring into problems of variational collapse typical of the more commonly adopted ΔSCF method. In addition, we selected a few challenging processes to test the limits of applicability of XCDFT. We find that in contrast to TDDFT, XCDFT is capable of reproducing energy surfaces featuring conical intersections (azobenzene and H3) with correct topology and correct overall energetics also away from the intersection. Venturing to condensed-phase systems, XCDFT reproduces the TDDFT solvatochromic shift of benzaldehyde when it is embedded by a cluster of water molecules. Thus, we find XCDFT to be a competitive method among single-reference methods for computations of excited states in terms of time to solution, rate of convergence, and accuracy of the result.

  2. "Lie to me"-Oxytocin impairs lie detection between sexes.

    Science.gov (United States)

    Pfundmair, Michaela; Erk, Wiebke; Reinelt, Annika

    2017-10-01

    The hormone oxytocin modulates various aspects of social behaviors and even seems to lead to a tendency for gullibility. The aim of the current study was to investigate the effect of oxytocin on lie detection. We hypothesized that people under oxytocin would be particularly susceptible to lies told by people of the opposite sex. After administration of oxytocin or a placebo, male and female participants were asked to judge the veracity of statements from same- vs. other-sex actors who either lied or told the truth. Results showed that oxytocin decreased the ability of both male and female participants to correctly classify other-sex statements as truths or lies compared to placebo. This effect was based on a lower ability to detect lies and not a stronger bias to regard truth statements as false. Revealing a new effect of oxytocin, the findings may support assumptions about the hormone working as a catalyst for social adaption. Copyright © 2017. Published by Elsevier Ltd.

  3. Frontier molecular orbitals of a single molecule adsorbed on thin insulating films supported by a metal substrate: electron and hole attachment energies.

    Science.gov (United States)

    Scivetti, Iván; Persson, Mats

    2017-09-06

    We present calculations of vertical electron and hole attachment energies to the frontier orbitals of a pentacene molecule absorbed on multi-layer sodium chloride films supported by a copper substrate using a simplified density functional theory (DFT) method. The adsorbate and the film are treated fully within DFT, whereas the metal is treated implicitly by a perfect conductor model. We find that the computed energy gap between the highest and lowest unoccupied molecular orbitals-HOMO and LUMO -from the vertical attachment energies increases with the thickness of the insulating film, in agreement with experiments. This increase of the gap can be rationalised in a simple dielectric model with parameters determined from DFT calculations and is found to be dominated by the image interaction with the metal. We find, however, that this simplified model overestimates the downward shift of the energy gap in the limit of an infinitely thick film.

  4. Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation.

    Science.gov (United States)

    Ferenczy, György G

    2013-04-05

    Mixed quantum mechanics/quantum mechanics (QM/QM) and quantum mechanics/molecular mechanics (QM/MM) methods make computations feasible for extended chemical systems by separating them into subsystems that are treated at different level of sophistication. In many applications, the subsystems are covalently bound and the use of frozen localized orbitals at the boundary is a possible way to separate the subsystems and to ensure a sensible description of the electronic structure near to the boundary. A complication in these methods is that orthogonality between optimized and frozen orbitals has to be warranted and this is usually achieved by an explicit orthogonalization of the basis set to the frozen orbitals. An alternative to this approach is proposed by calculating the wave-function from the Huzinaga equation that guaranties orthogonality to the frozen orbitals without basis set orthogonalization. The theoretical background and the practical aspects of the application of the Huzinaga equation in mixed methods are discussed. Forces have been derived to perform geometry optimization with wave-functions from the Huzinaga equation. Various properties have been calculated by applying the Huzinaga equation for the central QM subsystem, representing the environment by point charges and using frozen strictly localized orbitals to connect the subsystems. It is shown that a two to three bond separation of the chemical or physical event from the frozen bonds allows a very good reproduction (typically around 1 kcal/mol) of standard Hartree-Fock-Roothaan results. The proposed scheme provides an appropriate framework for mixed QM/QM and QM/MM methods. Copyright © 2012 Wiley Periodicals, Inc.

  5. Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation.

    Science.gov (United States)

    Ferenczy, György G

    2013-04-05

    The application of the local basis equation (Ferenczy and Adams, J. Chem. Phys. 2009, 130, 134108) in mixed quantum mechanics/molecular mechanics (QM/MM) and quantum mechanics/quantum mechanics (QM/QM) methods is investigated. This equation is suitable to derive local basis nonorthogonal orbitals that minimize the energy of the system and it exhibits good convergence properties in a self-consistent field solution. These features make the equation appropriate to be used in mixed QM/MM and QM/QM methods to optimize orbitals in the field of frozen localized orbitals connecting the subsystems. Calculations performed for several properties in divers systems show that the method is robust with various choices of the frozen orbitals and frontier atom properties. With appropriate basis set assignment, it gives results equivalent with those of a related approach [G. G. Ferenczy previous paper in this issue] using the Huzinaga equation. Thus, the local basis equation can be used in mixed QM/MM methods with small size quantum subsystems to calculate properties in good agreement with reference Hartree-Fock-Roothaan results. It is shown that bond charges are not necessary when the local basis equation is applied, although they are required for the self-consistent field solution of the Huzinaga equation based method. Conversely, the deformation of the wave-function near to the boundary is observed without bond charges and this has a significant effect on deprotonation energies but a less pronounced effect when the total charge of the system is conserved. The local basis equation can also be used to define a two layer quantum system with nonorthogonal localized orbitals surrounding the central delocalized quantum subsystem. Copyright © 2013 Wiley Periodicals, Inc.

  6. Metal-metal bonds involving the f elements. 4. Molecular orbital studies of metal-metal and metal-ligand interactions in dinuclear uranium(V) systems

    International Nuclear Information System (INIS)

    Cayton, R.H.; Novo-Gradac, K.J.; Bursten, B.E.

    1991-01-01

    The electronic structures of a series of dinuclear uranium(V) complexes have been investigated using Xα-SW molecular orbital calculations including quasirelativistic corrections. Complexes of the formula U 2 H 10 and U 2 (OH) 10 were used to model the metal-ligand σ and π interactions, respectively, in the known species U 2 (O-i-Pr) 10 . Two basic geometries were investigated: a vertex-sharing bioctahedron with only terminal ligands (D 4h symmetry) and an edge-sharing bioctahedron containing two bridging ligands (D 2h symmetry). The latter geometry, which is that of U 2 (O-i-Pr) 10 , was also examined at U-U bonding and nonbonding distances. The calculations indicate that the U-U interactions are significantly perturbed when H is replaced by OH, owing to strong donation from the OH pπ orbitals into selected U 5f orbitals. The result is a lack of any appreciable U-U interaction for U 2 (OH) 10 in either the D 4h or D 2h geometry. In addition, the overall OH π donation to the U 5f levels is enhanced in the D 2h geometry. The electronic structure of a hypothetical U(V) dimer, Cp 2 U 2 O 4 , was also examined in both bridged and unsupported geometries. The unbridged geometry, like that for U 2 (OH) 10 , suffered from a destabilization of the U-U σ orbital due to ligand π donation and revealed no net U-U bonding. However, the geometry exhibiting two bridging oxo ligands maintains the U-U σ-bonding MO as its lowest energy U 5f orbital. 21 refs., 8 figs., 8 tabs

  7. Metal alkyls programmed to generate metal alkylidenes by α-H abstraction: prognosis from NMR chemical shift† †Electronic supplementary information (ESI) available: Experimental and computational details, NMR spectra, results of NMR calculations and NCS analysis, graphical representation of shielding tensors, molecular orbital diagrams of selected compounds, optimized structures for all calculated species. See DOI: 10.1039/c7sc05039a

    Science.gov (United States)

    Gordon, Christopher P.; Yamamoto, Keishi; Searles, Keith; Shirase, Satoru

    2018-01-01

    Metal alkylidenes, which are key organometallic intermediates in reactions such as olefination or alkene and alkane metathesis, are typically generated from metal dialkyl compounds [M](CH2R)2 that show distinctively deshielded chemical shifts for their α-carbons. Experimental solid-state NMR measurements combined with DFT/ZORA calculations and a chemical shift tensor analysis reveal that this remarkable deshielding originates from an empty metal d-orbital oriented in the M–Cα–Cα′ plane, interacting with the Cα p-orbital lying in the same plane. This π-type interaction inscribes some alkylidene character into Cα that favors alkylidene generation via α-H abstraction. The extent of the deshielding and the anisotropy of the alkyl chemical shift tensors distinguishes [M](CH2R)2 compounds that form alkylidenes from those that do not, relating the reactivity to molecular orbitals of the respective molecules. The α-carbon chemical shifts and tensor orientations thus predict the reactivity of metal alkyl compounds towards alkylidene generation. PMID:29675237

  8. Smooth vectors and Weyl-Pedersen calculus for representations of nilpotent Lie groups

    OpenAIRE

    Beltita, Ingrid; Beltita, Daniel

    2009-01-01

    We present some recent results on smooth vectors for unitary irreducible representations of nilpotent Lie groups. Applications to the Weyl-Pedersen calculus of pseudo-differential operators with symbols on the coadjoint orbits are also discussed.

  9. Lie-algebra approach to symmetry breaking

    International Nuclear Information System (INIS)

    Anderson, J.T.

    1981-01-01

    A formal Lie-algebra approach to symmetry breaking is studied in an attempt to reduce the arbitrariness of Lagrangian (Hamiltonian) models which include several free parameters and/or ad hoc symmetry groups. From Lie algebra it is shown that the unbroken Lagrangian vacuum symmetry can be identified from a linear function of integers which are Cartan matrix elements. In broken symmetry if the breaking operators form an algebra then the breaking symmetry (or symmetries) can be identified from linear functions of integers characteristic of the breaking symmetries. The results are applied to the Dirac Hamiltonian of a sum of flavored fermions and colored bosons in the absence of dynamical symmetry breaking. In the partially reduced quadratic Hamiltonian the breaking-operator functions are shown to consist of terms of order g 2 , g, and g 0 in the color coupling constants and identified with strong (boson-boson), medium strong (boson-fermion), and fine-structure (fermion-fermion) interactions. The breaking operators include a boson helicity operator in addition to the familiar fermion helicity and ''spin-orbit'' terms. Within the broken vacuum defined by the conventional formalism, the field divergence yields a gauge which is a linear function of Cartan matrix integers and which specifies the vacuum symmetry. We find that the vacuum symmetry is chiral SU(3) x SU(3) and the axial-vector-current divergence gives a PCAC -like function of the Cartan matrix integers which reduces to PCAC for SU(2) x SU(2) breaking. For the mass spectra of the nonets J/sup P/ = 0 - ,1/2 + ,1 - the integer runs through the sequence 3,0,-1,-2, which indicates that the breaking subgroups are the simple Lie groups. Exact axial-vector-current conservation indicates a breaking sum rule which generates octet enhancement. Finally, the second-order breaking terms are obtained from the second-order spin tensor sum of the completely reduced quartic Hamiltonian

  10. Orbital Exponent Optimization in Elementary VB Calculations of the Chemical Bond in the Ground State of Simple Molecular Systems

    Science.gov (United States)

    Magnasco, Valerio

    2008-01-01

    Orbital exponent optimization in the elementary ab-initio VB calculation of the ground states of H[subscript 2][superscript +], H[subscript 2], He[subscript 2][superscript +], He[subscript 2] gives a fair description of the exchange-overlap component of the interatomic interaction that is important in the bond region. Correct bond lengths and…

  11. Role of orbital dynamics and cloud-cloud collisions in the formation of giant molecular clouds in global spiral structures

    International Nuclear Information System (INIS)

    Roberts, W.W. Jr.; Stewart, G.R.

    1987-01-01

    The role of orbit crowding and cloud-cloud collisions in the formation of GMCs and their organization in global spiral structure is investigated. Both N-body simulations of the cloud system and a detailed analysis of individual particle orbits are used to develop a conceptual understanding of how individual clouds participate in the collective density response. Detailed comparisons are made between a representative cloud-particle simulation in which the cloud particles collide inelastically with one another and give birth to and subsequently interact with young star associations and stripped down simulations in which the cloud particles are allowed to follow ballistic orbits in the absence of cloud-cloud collisions or any star formation processes. Orbit crowding is then related to the behavior of individual particle trajectories in the galactic potential field. The conceptual picture of how GMCs are formed in the clumpy ISMs of spiral galaxies is formulated, and the results are compared in detail with those published by other authors. 68 references

  12. An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method

    Science.gov (United States)

    Asada, Naoya; Fedorov, Dmitri G.; Kitaura, Kazuo; Nakanishi, Isao; Merz, Kenneth M.

    2012-01-01

    We propose an approach based on the overlapping multicenter ONIOM to evaluate intermolecular interaction energies in large systems and demonstrate its accuracy on several representative systems in the complete basis set limit at the MP2 and CCSD(T) level of theory. In the application to the intermolecular interaction energy between insulin dimer and 4′-hydroxyacetanilide at the MP2/CBS level, we use the fragment molecular orbital method for the calculation of the entire complex assigned to the lowest layer in three-layer ONIOM. The developed method is shown to be efficient and accurate in the evaluation of the protein-ligand interaction energies. PMID:23050059

  13. Invariants of generalized Lie algebras

    International Nuclear Information System (INIS)

    Agrawala, V.K.

    1981-01-01

    Invariants and invariant multilinear forms are defined for generalized Lie algebras with arbitrary grading and commutation factor. Explicit constructions of invariants and vector operators are given by contracting invariant forms with basic elements of the generalized Lie algebra. The use of the matrix of a linear map between graded vector spaces is emphasized. With the help of this matrix, the concept of graded trace of a linear operator is introduced, which is a rich source of multilinear forms of degree zero. To illustrate the use of invariants, a characteristic identity similar to that of Green is derived and a few Racah coefficients are evaluated in terms of invariants

  14. On framed simple Lie groups

    OpenAIRE

    MINAMI, Haruo

    2016-01-01

    For a compact simple Lie group $G$, we show that the element $[G, \\mathcal{L}] \\in \\pi^S_*(S^0)$ represented by the pair $(G, \\mathcal{L})$ is zero, where $\\mathcal{L}$ denotes the left invariant framing of $G$. The proof relies on the method of E. Ossa [Topology, 21 (1982), 315–323].

  15. String Topology for Lie Groups

    DEFF Research Database (Denmark)

    A. Hepworth, Richard

    2010-01-01

    In 1999 Chas and Sullivan showed that the homology of the free loop space of an oriented manifold admits the structure of a Batalin-Vilkovisky algebra. In this paper we give a direct description of this Batalin-Vilkovisky algebra in the case that the manifold is a compact Lie group G. Our answer ...

  16. Lie groups and algebraic groups

    Indian Academy of Sciences (India)

    We give an exposition of certain topics in Lie groups and algebraic groups. This is not a complete ... of a polynomial equation is equivalent to the solva- bility of the equation ..... to a subgroup of the group of roots of unity in k (in particular, it is a ...

  17. Cartan Connections and Lie Algebroids

    Directory of Open Access Journals (Sweden)

    Michael Crampin

    2009-06-01

    Full Text Available This paper is a study of the relationship between two constructions associated with Cartan geometries, both of which involve Lie algebroids: the Cartan algebroid, due to [Blaom A.D., Trans. Amer. Math. Soc. 358 (2006, 3651–3671], and tractor calculus [Cap A., Gover A.R., Trans. Amer. Math. Soc. 354 (2001, 1511–1548].

  18. Lie symmetries in differential equations

    International Nuclear Information System (INIS)

    Pleitez, V.

    1979-01-01

    A study of ordinary and Partial Differential equations using the symmetries of Lie groups is made. Following such a study, an application to the Helmholtz, Line-Gordon, Korleweg-de Vries, Burguer, Benjamin-Bona-Mahony and wave equations is carried out [pt

  19. Mass Transport Properties of LiD-U Mixtures from Orbital FreeMolecular Dynamics Simulations and a Pressure-Matching Mixing Rule

    International Nuclear Information System (INIS)

    Burakovsky, Leonid; Kress, Joel D.; Collins, Lee A.

    2012-01-01

    Mass transport properties for LiD-U mixtures were calculated using a pressure matching mixture rule for the mixing of LiD and of U properties simulated with Orbital Free Molecular Dynamics (OFMD). The mixing rule was checked against benchmark OFMD simulations for the fully interacting three-component (Li, D, U) system. To obtain transport coefficients for LiD-U mixtures of different (LiD) x U (1-x) compositions as functions of temperature and mixture density is a tedious task. Quantum molecular dynamics (MD) simulations can be employed, as in the case LiD or U. However, due to the presence of the heavy constituent U, such simulations proceed so slowly that only a limited number of numerical data points in the (x, ρ, T) phase space can be obtained. To finesse this difficulty, transport coefficients for a mixture can be obtained using a pressure-matching mixing rule discussed. For both LiD and U, the corresponding transport coefficients were obtained earlier from quantum molecular dynamics simulations. In these simulations, the quantum behavior of the electrons was represented using an orbital free (OF) version of density functional theory, and ions were advanced in time using classical molecular dynamics. The total pressure of the system, P = nk B T/V + P e , is the sum of the ideal gas pressure of the ions plus the electron pressure. The mass self-diffusion coefficient for species α, D α , the mutual diffusion coefficient for species α and β, Dαβ, and the shear viscosity, η, are computed from the appropriate autocorrelation function. The details of similar QMD calculations on LiH are described in Ref. [1] for 0.5 eV < T < 3 eV, and in Ref. [2] for 2 eV < T < 6 eV.

  20. Lie-Algebras. Pt. 1

    International Nuclear Information System (INIS)

    Baeuerle, G.G.A.; Kerf, E.A. de

    1990-01-01

    The structure of the laws in physics is largely based on symmetries. This book is on Lie algebras, the mathematics of symmetry. It gives a thorough mathematical treatment of finite dimensional Lie algebras and Kac-Moody algebras. Concepts such as Cartan matrix, root system, Serre's construction are carefully introduced. Although the book can be read by an undergraduate with only an elementary knowledge of linear algebra, the book will also be of use to the experienced researcher. Experience has shown that students who followed the lectures are well-prepared to take on research in the realms of string-theory, conformal field-theory and integrable systems. 48 refs.; 66 figs.; 3 tabs

  1. Fractional supersymmetry and infinite dimensional lie algebras

    International Nuclear Information System (INIS)

    Rausch de Traubenberg, M.

    2001-01-01

    In an earlier work extensions of supersymmetry and super Lie algebras were constructed consistently starting from any representation D of any Lie algebra g. Here it is shown how infinite dimensional Lie algebras appear naturally within the framework of fractional supersymmetry. Using a differential realization of g this infinite dimensional Lie algebra, containing the Lie algebra g as a sub-algebra, is explicitly constructed

  2. Particle-like structure of Lie algebras

    Science.gov (United States)

    Vinogradov, A. M.

    2017-07-01

    If a Lie algebra structure 𝔤 on a vector space is the sum of a family of mutually compatible Lie algebra structures 𝔤i's, we say that 𝔤 is simply assembled from the 𝔤i's. Repeating this procedure with a number of Lie algebras, themselves simply assembled from the 𝔤i's, one obtains a Lie algebra assembled in two steps from 𝔤i's, and so on. We describe the process of modular disassembling of a Lie algebra into a unimodular and a non-unimodular part. We then study two inverse questions: which Lie algebras can be assembled from a given family of Lie algebras, and from which Lie algebras can a given Lie algebra be assembled. We develop some basic assembling and disassembling techniques that constitute the elements of a new approach to the general theory of Lie algebras. The main result of our theory is that any finite-dimensional Lie algebra over an algebraically closed field of characteristic zero or over R can be assembled in a finite number of steps from two elementary constituents, which we call dyons and triadons. Up to an abelian summand, a dyon is a Lie algebra structure isomorphic to the non-abelian 2-dimensional Lie algebra, while a triadon is isomorphic to the 3-dimensional Heisenberg Lie algebra. As an example, we describe constructions of classical Lie algebras from triadons.

  3. Vibrational spectra (FT-IR, FT-Raman), frontier molecular orbital, first hyperpolarizability, NBO analysis and thermodynamics properties of Piroxicam by HF and DFT methods

    Science.gov (United States)

    Suresh, S.; Gunasekaran, S.; Srinivasan, S.

    2015-03-01

    The solid phase FT-IR and FT-Raman spectra of 4-Hydroxy-2-methyl-N-(2-pyridinyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide (Piroxicam) have been recorded in the region 4000-400 and 4000-100 cm-1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of piroxicam in the ground state have been calculated by Hartree-Fock (HF) and density functional theory (DFT) methods using 6-311++G(d,p) basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimental obtained by FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of the title compound has been made on the basis of the calculated potential energy distribution (PED). The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MESP) are also performed. The linear polarizability (α) and the first order hyper polarizability (β) values of the title compound have been computed. The molecular stability arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

  4. Orbital momentum distribution and binding energies for the complete valence shell of molecular chlorine by electron momentum spectroscopy

    International Nuclear Information System (INIS)

    Frost, L.; Grisogono, A.M.; McCarthy, I.E.

    1986-10-01

    The complete valence shell binding energy spectrum (10-50 eV) of Cl 2 has been determined using electron momentum (binary (e,2e)) spectroscopy. The inner valence region, corresponding to 4σ u and 4σ g ionization, has been measured for the first time and shows extensive splitting of the ionization strength due to electron correlation effects. These measurements are compared with the results of many-body calculations using Green's function and CI methods employing unpolarised as well as polarised wave functions. Momentum distributions, measured in both the outer and inner valence regions, are compared with calculations using a range of unpolarised and polarised wave functions. Computed orbital density maps in momentum and position space for oriented Cl 2 molecules are discussed in comparison with the measured and calculated spherically averaged momentum distributions

  5. Hydrogen bonded C-H···Y (Y = O, S, Hal) molecular complexes: A natural bond orbital analysis

    Science.gov (United States)

    Isaev, A. N.

    2016-03-01

    Hydrogen bonded C-H···Y complexes formed by H2O, H2S molecules, hydrogen halides, and halogen-ions with methane, halogen substituted methane as well as with the C2H2 and NCH molecules were studied at the MP2/aug-cc-pVDZ level. The structure of NBOs corresponding to lone pair of acceptor Y, n Y, and vacant anti-σ-bond C-H of proton donor was analyzed and estimates of second order perturbation energy E(2) characterizing donor-acceptor n Y → σ C-H * charge-transfer interaction were obtained. Computational results for complexes of methane and its halogen substituted derivatives show that for each set of analogous structures, the EnY→σ*C-H (2) energy tends to grow with an increase in the s-component percentage in the lone pair NBO of acceptor Y. Calculations for different C···Y distances show that the equilibrium geometries of complexes lie in the region where the E(2) energy is highest and it changes symbatically with the length of the covalent E-H bond when the R(C···Y) distance is varied. The performed analysis allows us to divide the hydrogen bonded complexes into two groups, depending on the pattern of overlapping for NBOs of the hydrogen bridge.

  6. Transformation groups and Lie algebras

    CERN Document Server

    Ibragimov, Nail H

    2013-01-01

    This book is based on the extensive experience of teaching for mathematics, physics and engineering students in Russia, USA, South Africa and Sweden. The author provides students and teachers with an easy to follow textbook spanning a variety of topics. The methods of local Lie groups discussed in the book provide universal and effective method for solving nonlinear differential equations analytically. Introduction to approximate transformation groups also contained in the book helps to develop skills in constructing approximate solutions for differential equations with a small parameter.

  7. Quantization and harmonic analysis on nilpotent Lie groups

    International Nuclear Information System (INIS)

    Wildberger, N.J.

    1983-01-01

    Weyl Quantization is a procedure for associating a function on which the canonical commutation relations are realized. If G is a simply-connected, connected nilpotent Lie group with Lie algebra g and dual g/sup */, it is shown how to inductively construct symplectic isomorphisms between every co-adjoint orbit O and the bundle in Hilbert Space for some m. Weyl Quantization can then be used to associate to each orbit O a unitary representation rho 0 of G, recovering the classification of the unitary dual by Kirillov. It is used to define a geometric Fourier transform, F : L 1 (G) → functions on g/sup */, and it is shown that the usual operator-valued Fourier transform can be recovered from F, characters are inverse Fourier transforms of invariant measures on orbits, and matrix coefficients are inverse Fourier transforms of non-invariant measures supported on orbits. Realizations of the representations rho 0 in subspaces of L 2 (O) are obtained.. Finally, the kernel function is computed for the upper triangular unipotent group and one other example

  8. Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods.

    Science.gov (United States)

    Bultinck, Patrick; Van Neck, Dimitri; Acke, Guillaume; Ayers, Paul W

    2012-02-21

    The Fukui function is considered as the diagonal element of the Fukui matrix in position space, where the Fukui matrix is the derivative of the one particle density matrix (1DM) with respect to the number of electrons. Diagonalization of the Fukui matrix, expressed in an orthogonal orbital basis, explains why regions in space with negative Fukui functions exist. Using a test set of molecules, electron correlation is found to have a remarkable effect on the eigenvalues of the Fukui matrix. The Fukui matrices at the independent electron model level are mathematically proven to always have an eigenvalue equal to exactly unity while the rest of the eigenvalues possibly differ from zero but sum to zero. The loss of idempotency of the 1DM at correlated levels of theory causes the loss of these properties. The influence of electron correlation is examined in detail and the frontier molecular orbital concept is extended to correlated levels of theory by defining it as the eigenvector of the Fukui matrix with the largest eigenvalue. The effect of degeneracy on the Fukui matrix is examined in detail, revealing that this is another way by which the unity eigenvalue and perfect pairing of eigenvalues can disappear.

  9. Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, thermodynamic analysis and normal coordinate analysis of Salicylaldehyde p-methylphenylthiosemicarbazone by density functional method

    Science.gov (United States)

    Porchelvi, E. Elamurugu; Muthu, S.

    2015-01-01

    The thiosemicarbazone compound, Salicylaldehyde p-methylphenylthiosemicarbazone (abbreviated as SMPTSC) was synthesized and characterized by FTIR, FT-Raman and UV. Density functional (DFT) calculations have been carried out for the title compound by performing DFT level of theory using B3LYP/6-31++G(d,p) basis set. The molecular geometry and vibrational frequencies were calculated and compared with the experimental data. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. The electronic dipole moment (μD) and the first hyperpolarizability (βtot) values of the investigated molecule were computed using density functional theory (DFT/B3LYP) with 6-311++G(d,p) basis set. The stability and charge delocalization of the molecule was studied by natural bond orbital (NBO) analysis. Thearomaticities of the phenyl rings were studied using the standard harmonic oscillator model of aromaticity (HOMA) index. Mulliken population analysis on atomic charges is also calculated. The molecule orbital contributions are studied by density of energy states (DOSs).

  10. Application of the Fenske-Hall molecular orbital method to the calculation of 11B NMR chemical shifts. Antipodal substituent effects in deltahedral clusters

    International Nuclear Information System (INIS)

    Fehlner, T.P.; Czech, P.T.; Fenske, R.F.

    1990-01-01

    Utilizing Fenske-Hall wave functions and eigenvalues combined with the Ramsey sum over states (SOS) approximation, it is demonstrated that the sign and magnitude of the paramagnetic contribution to the shielding correlates well with the observed 11 B chemical shifts of a substantial variety of boron- and metal-containing compounds. Analysis of the molecular orbital (MO) contributions in the SOS approximation leads to an explanation of the large downfield shifts associated with metal-rich metallaboranes. A similar analysis demonstrates the importance of selected cluster occupied and unoccupied MO's in explaining both exo-cage substituent effects in which the antipodal boron resonance is shifted upfield and endo-cage substituent effects (interchange of isolobal fragments within the cage framework) in which the antipodal boron resonance is shifted downfield. Exo- and endo-cage substitution perturbs these MO's in an understandable fashion, leading to an internally consistent explanation of the observed chemical shift changes. 36 refs., 8 figs., 4 tabs

  11. Ab initio molecular-orbital study on electron correlation effects in CuO6 clusters relating to high-Tc superconductivity

    International Nuclear Information System (INIS)

    Yamamoto, S.; Yamaguchi, K.; Nasu, K.

    1990-01-01

    Ab initio molecular-orbital calculations for CuO 6 clusters have been performed to elucidate the electronic structures of undoped and doped copper oxides, which are of current interest in relation to high-T c superconductivity. The electron correlation effects for these species are thoroughly investigated by the full-valence configuration-interaction method and the complete-active-space self-consistent-field method. The electron correlation effect is relatively simple for the A g state (σ hole), whereas pair excitations and spin-flip excitations give sizable contributions to the configuration-interaction wave function for the B state (in-plane π hole). Implications of these results are discussed in relation to the mechanisms of the high-T c superconductivity

  12. Filiform Lie algebras of order 3

    International Nuclear Information System (INIS)

    Navarro, R. M.

    2014-01-01

    The aim of this work is to generalize a very important type of Lie algebras and superalgebras, i.e., filiform Lie (super)algebras, into the theory of Lie algebras of order F. Thus, the concept of filiform Lie algebras of order F is obtained. In particular, for F = 3 it has been proved that by using infinitesimal deformations of the associated model elementary Lie algebra it can be obtained families of filiform elementary lie algebras of order 3, analogously as that occurs into the theory of Lie algebras [M. Vergne, “Cohomologie des algèbres de Lie nilpotentes. Application à l’étude de la variété des algèbres de Lie nilpotentes,” Bull. Soc. Math. France 98, 81–116 (1970)]. Also we give the dimension, using an adaptation of the sl(2,C)-module Method, and a basis of such infinitesimal deformations in some generic cases

  13. Filiform Lie algebras of order 3

    Science.gov (United States)

    Navarro, R. M.

    2014-04-01

    The aim of this work is to generalize a very important type of Lie algebras and superalgebras, i.e., filiform Lie (super)algebras, into the theory of Lie algebras of order F. Thus, the concept of filiform Lie algebras of order F is obtained. In particular, for F = 3 it has been proved that by using infinitesimal deformations of the associated model elementary Lie algebra it can be obtained families of filiform elementary lie algebras of order 3, analogously as that occurs into the theory of Lie algebras [M. Vergne, "Cohomologie des algèbres de Lie nilpotentes. Application à l'étude de la variété des algèbres de Lie nilpotentes," Bull. Soc. Math. France 98, 81-116 (1970)]. Also we give the dimension, using an adaptation of the {sl}(2,{C})-module Method, and a basis of such infinitesimal deformations in some generic cases.

  14. Antisymmetric Orbit Functions

    Directory of Open Access Journals (Sweden)

    Anatoliy Klimyk

    2007-02-01

    Full Text Available In the paper, properties of antisymmetric orbit functions are reviewed and further developed. Antisymmetric orbit functions on the Euclidean space $E_n$ are antisymmetrized exponential functions. Antisymmetrization is fulfilled by a Weyl group, corresponding to a Coxeter-Dynkin diagram. Properties of such functions are described. These functions are closely related to irreducible characters of a compact semisimple Lie group $G$ of rank $n$. Up to a sign, values of antisymmetric orbit functions are repeated on copies of the fundamental domain $F$ of the affine Weyl group (determined by the initial Weyl group in the entire Euclidean space $E_n$. Antisymmetric orbit functions are solutions of the corresponding Laplace equation in $E_n$, vanishing on the boundary of the fundamental domain $F$. Antisymmetric orbit functions determine a so-called antisymmetrized Fourier transform which is closely related to expansions of central functions in characters of irreducible representations of the group $G$. They also determine a transform on a finite set of points of $F$ (the discrete antisymmetric orbit function transform. Symmetric and antisymmetric multivariate exponential, sine and cosine discrete transforms are given.

  15. Structural characterization of MAO and related aluminum complexes. 1. Solid-state (27)Al NMR with comparison to EFG tensors from ab initio molecular orbital calculations.

    Science.gov (United States)

    Bryant, P L; Harwell, C R; Mrse, A A; Emery, E F; Gan, Z; Caldwell, T; Reyes, A P; Kuhns, P; Hoyt, D W; Simeral, L S; Hall, R W; Butler, L G

    2001-12-05

    Experimental and ab initio molecular orbital techniques are developed for study of aluminum species with large quadrupole coupling constants to test structural models for methylaluminoxanes (MAO). The techniques are applied to nitrogen- and oxygen-containing complexes of aluminum and to solid MAO isolated from active commercial MAO preparations. (Aminato)- and (propanolato)aluminum clusters with 3-, 4-, and 6-coordinate aluminum sites are studied with three (27)Al NMR techniques optimized for large (27)Al quadrupole coupling constants: field-swept, frequency-stepped, and high-field MAS NMR. Four-membered (aminato)aluminum complexes with AlN(4) coordination yield slightly smaller C(q) values than similar AlN(2)C(2) sites: 12.2 vs 15.8 MHz. Planar 3-coordinate AlN(2)C sites have the largest C(q) values, 37 MHz. In all cases, molecular orbital calculations of the electric field gradient tensors yields C(q) and eta values that match with experiment, even for a large hexameric (aminato)aluminum cage. A D(3d) symmetry hexaaluminum oxane cluster, postulated as a model for MAO, yields a calculated C(q) of -23.7 MHz, eta = 0.7474, and predicts a spectrum that is too broad to match the field-swept NMR of methylaluminoxane, which shows at least three sites, all with C(q) values greater than 15 MHz but less than 21 MHz. Thus, the proposed hexaaluminum cluster, with its strained four-membered rings, is not a major component of MAO. However, calculations for dimers of the cage complex, either edge-bridged or face-bridged, show a much closer match to experiment. Also, MAO preparations differ, with a gel form of MAO having significantly larger (27)Al C(q) values than a nongel form, a conclusion reached on the basis of (27)Al NMR line widths in field-swept NMR spectra acquired from 13 to 24 T.

  16. Molecular orbital (SCF-X-α-SW) theory of Fe2+-Mn3+, Fe3+-Mn2+, and Fe3+-Mn3+ charge transfer and magnetic exchange in oxides and silicates

    Science.gov (United States)

    Sherman, David M.

    1990-01-01

    Metal-metal charge-transfer and magnetic exchange interactions have important effects on the optical spectra, crystal chemistry, and physics of minerals. Previous molecular orbital calculations have provided insight on the nature of Fe2+-Fe3+ and Fe2+-Ti4+ charge-transfer transitions in oxides and silicates. In this work, spin-unrestricted molecular orbital calculations on (FeMnO10) clusters are used to study the nature of magnetic exchange and electron delocalization (charge transfer) associated with Fe3+-Mn2+, Fe3+-Mn3+, and Fe2+-Mn3+ interactions in oxides and silicates. 

  17. The formalism of Lie groups

    Energy Technology Data Exchange (ETDEWEB)

    Salam, A. [Imperial College of Science and Technology, London (United Kingdom)

    1963-01-15

    Throughout the history of quantum theory, a battle has raged between the amateurs and professional group theorists. The amateurs have maintained that everything one needs in the theory of groups can be discovered by the light of nature provided one knows how to multiply two matrices. In support of this claim, they of course, justifiably, point to the successes of that prince of amateurs in this field, Dirac, particularly with the spinor representations of the Lorentz group. As an amateur myself, I strongly believe in the truth of the non-professionalist creed. I think perhaps there is not much one has to learn in the way of methodology from the group theorists except caution. But this does not mean one should not be aware of the riches which have been amassed over the course of years particularly in that most highly developed of all mathematical disciplines - the theory of Lie groups. My lectures then are an amateur's attempt to gather some of the fascinating results for compact simple Lie groups which are likely to be of physical interest. I shall state theorems; and with a physicist's typical unconcern rarely, if ever, shall I prove these. Throughout, the emphasis will be to show the close similarity of these general groups with that most familiar of all groups, the group of rotations in three dimensions.

  18. Molecular determinants for drug-receptor interactions. Part 2. An ab initio molecular orbital and dipole moment study of the novel nootropic agent piracetam (2-oxopyrrolidin-1-ylacetamide)

    Science.gov (United States)

    Lumbroso, H.; Liégeois, C.; Pappalardo, G. C.; Grassi, A.

    From the ab initio molecular energies of the possible conformers and from a classical dipole moment analysis of 2-oxopyrrolidin-l-ylacetamide (μ = 4.02 D in dioxan at 30.0°C), the preferred conformation in solution of this novel nootropic agent has been determined. The exocyclic N-CH 2 bond is rotated in one sense by 90° and the exocyclic CH 2-C bond rotated in the same sense by 120° from the "planar" ( OO)- cis conformation. The structures of the two enantiomers in solution differ from that of the crystalline molecule.

  19. Lie algebroids in derived differential topology

    NARCIS (Netherlands)

    Nuiten, J.J.

    2018-01-01

    A classical principle in deformation theory asserts that any formal deformation problem is controlled by a differential graded Lie algebra. This thesis studies a generalization of this principle to Lie algebroids, and uses this to examine the interactions between the theory of Lie algebroids and the

  20. The Centroid of a Lie Triple Algebra

    Directory of Open Access Journals (Sweden)

    Xiaohong Liu

    2013-01-01

    Full Text Available General results on the centroids of Lie triple algebras are developed. Centroids of the tensor product of a Lie triple algebra and a unitary commutative associative algebra are studied. Furthermore, the centroid of the tensor product of a simple Lie triple algebra and a polynomial ring is completely determined.

  1. The First Honest Book about Lies.

    Science.gov (United States)

    Kincher, Jonni; Espeland, Pamela, Ed.

    Readers learn how to discern the truth from lies through a series of activities, games, and experiments. This book invites young students to look at lies in a fair and balanced way. Different types of lies are examined and the purposes they serve and discussed. Problem solving activities are given. The book is organized in nine chapters,…

  2. Lie Algebraic Treatment of Linear and Nonlinear Beam Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Alex J. Dragt; Filippo Neri; Govindan Rangarajan; David Douglas; Liam M. Healy; Robert D. Ryne

    1988-12-01

    The purpose of this paper is to present a summary of new methods, employing Lie algebraic tools, for characterizing beam dynamics in charged-particle optical systems. These methods are applicable to accelerator design, charged-particle beam transport, electron microscopes, and also light optics. The new methods represent the action of each separate element of a compound optical system, including all departures from paraxial optics, by a certain operator. The operators for the various elements can then be concatenated, following well-defined rules, to obtain a resultant operator that characterizes the entire system. This paper deals mostly with accelerator design and charged-particle beam transport. The application of Lie algebraic methods to light optics and electron microscopes is described elsewhere (1, see also 44). To keep its scope within reasonable bounds, they restrict their treatment of accelerator design and charged-particle beam transport primarily to the use of Lie algebraic methods for the description of particle orbits in terms of transfer maps. There are other Lie algebraic or related approaches to accelerator problems that the reader may find of interest (2). For a general discussion of linear and nonlinear problems in accelerator physics see (3).

  3. Application of Classical and Lie Transform Methods to Zonal Perturbation in the Artificial Satellite

    Science.gov (United States)

    San-Juan, J. F.; San-Martin, M.; Perez, I.; Lopez-Ochoa, L. M.

    2013-08-01

    A scalable second-order analytical orbit propagator program is being carried out. This analytical orbit propagator combines modern perturbation methods, based on the canonical frame of the Lie transform, and classical perturbation methods in function of orbit types or the requirements needed for a space mission, such as catalog maintenance operations, long period evolution, and so on. As a first step on the validation of part of our orbit propagator, in this work we only consider the perturbation produced by zonal harmonic coefficients in the Earth's gravity potential, so that it is possible to analyze the behaviour of the perturbation methods involved in the corresponding analytical theories.

  4. Introduction to geometric nonlinear control; Controllability and lie bracket

    Energy Technology Data Exchange (ETDEWEB)

    Jakubczyk, B [Institute of Mathematics, Polish Academy of Sciences, Warsaw (Poland)

    2002-07-15

    We present an introduction to the qualitative theory of nonlinear control systems, with the main emphasis on controllability properties of such systems. We introduce the differential geometric language of vector fields, Lie bracket, distributions, foliations etc. One of the basic tools is the orbit theorem of Stefan and Sussmann. We analyse the basic controllability problems and give criteria for complete controllability, accessibility and related properties, using certain Lie algebras of ve fields defined by the system. A problem of path approximation is considered as an application of the developed theory. We illustrate our considerations with examples of simple systems or systems appearing in applications. The notes start from an elementary level and are self-contained. (author)

  5. A comparative study of the spectroscopic features of the low-lying ...

    Indian Academy of Sciences (India)

    Administrator

    31G*) perturbation level of theory. Botschwina. 32,33 ... procedure (G2 theory), based on ab initio molecular orbital theory ...... Hopefully, this present work will motivate experi- mentalists to .... Huber K P and Herzberg G 1979 Molecular spectra.

  6. Calculations of the excitation energies of all-trans and 11,12s-dicis retinals using localized molecular orbitals obtained by the elongation method

    Science.gov (United States)

    Kurihara, Youji; Aoki, Yuriko; Imamura, Akira

    1997-09-01

    In the present article, the excitation energies of the all-trans and the 11,12s-dicis retinals were calculated by using the elongation method. The geometries of these molecules were optimized with the 4-31G basis set by using the GAUSSIAN 92 program. The wave functions for the calculation of the excitation energies were obtained with CNDO/S approximation by the elongation method, which enables us to analyze electronic structures of aperiodic polymers in terms of the exciton-type local excitation and the charge transfer-type excitation. The excitation energies were calculated by using the single excitation configuration interaction (SECI) on the basis of localized molecular orbitals (LMOs). The LMOs were obtained in the process of the elongation method. The configuration interaction (CI) matrices were diagonalized by Davidson's method. The calculated results were in good agreement with the experimental data for absorption spectra. In order to consider the isomerization path from 11,12s-dicis to all-trans retinals, the barriers to the rotations about C11-C12 double and C12-C13 single bonds were evaluated.

  7. Effects of spin orbital coupling on atomic and electronic structures in Al2Cu and Al2Au crystal and liquid phases via ab initio molecular dynamics simulations

    International Nuclear Information System (INIS)

    Wang, Y.; Lu, Y.H.; Wang, X.D.; Cao, Q.P.; Zhang, D.X.; Jiang, J.Z.

    2014-01-01

    Highlights: • The SOC effect affects the cohesion energy of crystal phase. • The effect of SOC was reduced due to random local atomic structures in liquids. • The local geometrical structures also affect the melting points. • Both SOC effect and local atomic structures are important for melting point difference. - Abstract: The origin of different melting points between Al 2 Cu and Al 2 Au has been studied using ab initio molecular dynamics simulations. Cohesive energy, electronic structures and structure information of both crystal and liquid phases have been analyzed. It is found that spin orbital coupling (SOC) plays an important role on the cohesive energy of crystal phase, consistent with the different melting points of these two alloys. Whereas, it seems that SOC has no effect on the formation energy and structure of liquid phase. Possible mechanism of reduced SOC effect at liquid phase is proposed. Our results are helpful to understand the glass formation ability difference between Al 2 Cu and Al 2 Au

  8. A full-potential linear-muffin-tin-orbital molecular-dynamics study of B{sub 7}, B{sub 10} and B{sub 13} clusters

    Energy Technology Data Exchange (ETDEWEB)

    Cao Peilin Cao; Zhao Wei; Li Baoxing; Song Bin; Zhou Xuyan [Department of Physics and State Key Laboratory of Silicon Material, Zhejiang University, Hangzhou, Zhejiang (China)

    2001-06-04

    The structures of B{sub 7}, B{sub 10} and B{sub 13} boron clusters are studied using the full-potential linear-muffin-tin-orbital molecular-dynamics method. Seven stable structures for B{sub 7} and fifteen for B{sub 10} have been obtained. C{sub 2h}-B{sub 10} is the most stable among the 15 structures, but C{sub 2v}-B{sub 10} is not stable. For B{sub 13}, three degenerate ground-state structures have been found. The potential surface near C{sub 2v}-B{sub 7} (ground state) and D{sub 6h}-B{sub 7} is very flat. As a fundamental unit in constructing bigger clusters, C{sub 2v}-B{sub 7} will change its form easily. The most stable structures for B{sub 7}, B{sub 10} and B{sub 13} clusters are two-dimensional (quasi-) planar clusters, rather than the three-dimensional ones. General speaking, these clusters obey the 'Aufbau principle'. (author)

  9. Analysis of spin-Hamiltonian and molecular orbital coefficients of Cu2+ doped C8H11KO8 single crystal through EPR technique

    Science.gov (United States)

    Juliet sheela, K.; Krishnan, S. Radha; Shanmugam, V. M.; Subramanian, P.

    2018-04-01

    Electron paramagnetic resonance (EPR) studies have been investigated at X-band microwave frequency on Cu2+ ion incorporated into the single crystal of potassium succinate-succinic acid (KSSA) at room temperature. The angular variation of the EPR spectra has shown two magnetically in-equivalent Cu2+ sites in the KSSA single crystal system. The spin Hamiltonian parameters g and A are determined which reveals that the site I and site II occupied in rhombic and axial local field symmetry around the impurity ion. Among the two paramagnetic impurity ions, sites one occupies at substituitional position in the place of monovalent cation (K+) in the crystal whereas the other enters in its lattice interstitially by the correlation of EPR and crystal structure data. From the calculated principle values gxx, gyy, gzz and Axx, Ayy, Azz of both the sites, the admixture coefficients and molecular orbital coefficients were evaluated which gives the information of ground state wave function and types of bonding of impurity ions with the ligands.

  10. ORBITAL INJURIES

    Directory of Open Access Journals (Sweden)

    Andrej Kansky

    2002-12-01

    Full Text Available Background. Orbit is involved in 40% of all facial fractures. There is considerable variety in severity, ranging from simple nondisplaced to complex comminuted fractures. Complex comminuted fractures (up to 20% are responsible for the majority of complications and unfavorable results. Orbital fractures are classified as internal orbital fractures, zygomatico-orbital fractures, naso-orbito-ethmoidal fractures and combined fractures. The ophtalmic sequelae of midfacial fractures are usually edema and ecchymosis of the soft tissues, subconjuctival hemorrhage, diplopia, iritis, retinal edema, ptosis, enophthalmos, ocular muscle paresis, mechanical restriction of ocular movement and nasolacrimal disturbances. More severe injuries such as optic nerve trauma and retinal detachments have also been reported. Within the wide range of orbital fractures small group of complex fractures causes most of the sequelae. Therefore identification of severe injuries and adequate treatment is of major importance. The introduction of craniofacial techniques made possible a wide exposure even of large orbital wall defects and their reconstruction by bone grafts. In spite of significant progress, repair of complex orbital wall defects remains a problem even for the experienced surgeons.Results. In 1999 121 facial injuries were treated at our department (Clinical Centre Ljubljana Dept. Of Maxillofacial and Oral Surgery. Orbit was involved in 65% of cases. Isolated inner orbital fractures presented 4% of all fractures. 17 (14% complex cases were treated, 5 of them being NOE, 5 orbital (frame and inner walls, 3 zygomatico-orbital, 2 FNO and 2 maxillo-orbital fractures.Conclusions. Final result of the surgical treatment depends on severity of maxillofacial trauma. Complex comminuted fractures are responsable for most of the unfavorable results and ocular function is often permanently damaged (up to 75% in these fractures.

  11. Spectroscopic (FT-IR, FT-Raman, NMR and UV-Visible) and quantum chemical studies of molecular geometry, Frontier molecular orbital, NLO, NBO and thermodynamic properties of salicylic acid.

    Science.gov (United States)

    Suresh, S; Gunasekaran, S; Srinivasan, S

    2014-11-11

    The solid phase FT-IR and FT-Raman spectra of 2-hydroxybenzoic acid (salicylic acid) have been recorded in the region 4000-400 and 4000-100 cm(-1) respectively. The optimized molecular geometry and fundamental vibrational frequencies are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method and a comparative study between Hartree Fork (HF) method at 6-311++G(d,p) level basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimentally obtained FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated potential energy distribution (PED). The time dependent DFT method is employed to predict its absorption energy and oscillator strength. The linear polarizability (α) and the first order hyper polarizability (β) values of the investigated molecule have been computed. The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MEP) are also performed. Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Published by Elsevier B.V.

  12. On orbits and admissible subalgebras for the PR groups

    International Nuclear Information System (INIS)

    Lebedenko, V.M.

    1977-01-01

    The PR-groups (Lie groups with commutation relations of [Hsub(i),Hsub(0)] = rsub(ij)Hsub(i) (i< j)-type) are investigated within the Kirillov orbit method. Orbits for all the PR-groups are constructed in a general form. For some classes of PR-groups orbits and admissible subalgebras are obtained in an explicit form

  13. On Deformations and Contractions of Lie Algebras

    Directory of Open Access Journals (Sweden)

    Marc de Montigny

    2006-05-01

    Full Text Available In this contributed presentation, we discuss and compare the mutually opposite procedures of deformations and contractions of Lie algebras. We suggest that with appropriate combinations of both procedures one may construct new Lie algebras. We first discuss low-dimensional Lie algebras and illustrate thereby that whereas for every contraction there exists a reverse deformation, the converse is not true in general. Also we note that some Lie algebras belonging to parameterized families are singled out by the irreversibility of deformations and contractions. After reminding that global deformations of the Witt, Virasoro, and affine Kac-Moody algebras allow one to retrieve Lie algebras of Krichever-Novikov type, we contract the latter to find new infinite dimensional Lie algebras.

  14. Quantum Lie theory a multilinear approach

    CERN Document Server

    Kharchenko, Vladislav

    2015-01-01

    This is an introduction to the mathematics behind the phrase “quantum Lie algebra”. The numerous attempts over the last 15-20 years to define a quantum Lie algebra as an elegant algebraic object with a binary “quantum” Lie bracket have not been widely accepted. In this book, an alternative approach is developed that includes multivariable operations. Among the problems discussed are the following: a PBW-type theorem; quantum deformations of Kac--Moody algebras; generic and symmetric quantum Lie operations; the Nichols algebras; the Gurevich--Manin  Lie algebras;  and Shestakov--Umirbaev  operations for the Lie theory of nonassociative products.  Opening with an introduction for beginners and continuing as a textbook for graduate students in physics and mathematics, the book can also be used as a reference by more advanced readers. With the exception of the introductory chapter, the content of this monograph has not previously appeared in book form.

  15. [Orbital inflammation].

    Science.gov (United States)

    Mouriaux, F; Coffin-Pichonnet, S; Robert, P-Y; Abad, S; Martin-Silva, N

    2014-12-01

    Orbital inflammation is a generic term encompassing inflammatory pathologies affecting all structures within the orbit : anterior (involvement up to the posterior aspect of the globe), diffuse (involvement of intra- and/or extraconal fat), apical (involvement of the posterior orbit), myositis (involvement of only the extraocular muscles), dacryoadenitis (involvement of the lacrimal gland). We distinguish between specific inflammation and non-specific inflammation, commonly referred to as idiopathic inflammation. Specific orbital inflammation corresponds to a secondary localization of a "generalized" disease (systemic or auto-immune). Idiopathic orbital inflammation corresponds to uniquely orbital inflammation without generalized disease, and thus an unknown etiology. At the top of the differential diagnosis for specific or idiopathic orbital inflammation are malignant tumors, represented most commonly in the adult by lympho-proliferative syndromes and metastases. Treatment of specific orbital inflammation begins with treatment of the underlying disease. For idiopathic orbital inflammation, treatment (most often corticosteroids) is indicated above all in cases of visual loss due to optic neuropathy, in the presence of pain or oculomotor palsy. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

  16. The low-lying quartet electronic states of group 14 diatomic borides XB (X = C, Si, Ge, Sn, Pb)

    Science.gov (United States)

    Pontes, Marcelo A. P.; de Oliveira, Marcos H.; Fernandes, Gabriel F. S.; Da Motta Neto, Joaquim D.; Ferrão, Luiz F. A.; Machado, Francisco B. C.

    2018-04-01

    The present work focuses in the characterization of the low-lying quartet electronic and spin-orbit states of diatomic borides XB, in which X is an element of group 14 (C, Si, Ge, Sn, PB). The wavefunction was obtained at the CASSCF/MRCI level with a quintuple-ζ quality basis set. Scalar relativistic effects were also taken into account. A systematic and comparative analysis of the spectroscopic properties for the title molecular series was carried out, showing that the (1)4Π→X4Σ- transition band is expected to be measurable by emission spectroscopy to the GeB, SnB and PbB molecules, as already observed for the lighter CB and SiB species.

  17. Computations in finite-dimensional Lie algebras

    Directory of Open Access Journals (Sweden)

    A. M. Cohen

    1997-12-01

    Full Text Available This paper describes progress made in context with the construction of a general library of Lie algebra algorithms, called ELIAS (Eindhoven Lie Algebra System, within the computer algebra package GAP. A first sketch of the package can be found in Cohen and de Graaf[1]. Since then, in a collaborative effort with G. Ivanyos, the authors have continued to develop algorithms which were implemented in ELIAS by the second author. These activities are part of a bigger project, called ACELA and financed by STW, the Dutch Technology Foundation, which aims at an interactive book on Lie algebras (cf. Cohen and Meertens [2]. This paper gives a global description of the main ways in which to present Lie algebras on a computer. We focus on the transition from a Lie algebra abstractly given by an array of structure constants to a Lie algebra presented as a subalgebra of the Lie algebra of n×n matrices. We describe an algorithm typical of the structure analysis of a finite-dimensional Lie algebra: finding a Levi subalgebra of a Lie algebra.

  18. Frontier orbital engineering of photo-hydrogen-evolving molecular devices: a clear relationship between the H2-evolving activity and the energy level of the LUMO.

    Science.gov (United States)

    Masaoka, Shigeyuki; Mukawa, Yuichiro; Sakai, Ken

    2010-07-07

    Two new Ru(II)Pt(II) dimers, [Ru(bpy)(2)(mu-L2)PtCl(2)](2+) (5) and [Ru(bpy)(2)(mu-L3)PtCl(2)](2+) (6), were synthesized and characterized, and their electrochemical and spectroscopic properties together with their photo-hydrogen-evolving activities were evaluated (bpy = 2,2'-bypridine; L2 = 4'-[1,10]phenanthrolin-5-ylcarbamoyl)-[2,2']bipyridinyl-4-carboxylic acid ethyl ester; L3 = 4'-methyl-[2,2']bipyridinyl-4-carboxylic acid [1,10]phenanthrolin-5-ylamide). The structures of 5 and 6 are basically identical with that of the first active model of a photo-hydrogen-evolving molecular device developed in our group, [Ru(bpy)(2)(mu-L1)PtCl(2)](2+) (4) (L1 = 4'-([1,10]phenanthrolin-5-ylcarbamoyl)-[2,2']bipyridinyl-4-carboxylic acid), except for the difference in the substituent group at the 4-position of the bpy moiety bound to Pt(II) (-COOH for 4; -COOEt for 5; -CH(3) for 6). Electrochemical studies revealed that the first reduction potential of 5 (E(1/2) = -1.23 V) is nearly consistent with that of 4 (E(1/2) = -1.20 V) but is more positive than that of 6 (E(1/2) = -1.39 V), where the first reduction is associated with the reduction of the bpy moiety bound to Pt(II), consistent with a general tendency that the first reduction of bpy shows an anodic shift upon introduction of electron-withdrawing group. Density functional theory (DFT) calculations for 5 and 6 also show that the lowest unoccupied molecular orbital (LUMO) corresponds to the pi* orbital of the bpy moiety bound to Pt(II) for all the Ru(II)Pt(II) dimers, and the energy level of the LUMO of 6 is destabilized compared with those of 4 and 5, consistent with the results of the electrochemical studies. The photochemical hydrogen evolution from water driven by 4-6 in the presence a sacrificial electron donor (EDTA) was investigated. 5 was found to be active as an H(2)-evolving catalyst, while 6 shows no activity at all. However, 6 was found to drive photochemical H(2) evolution in the presence of both EDTA and

  19. The structure of complex Lie groups

    CERN Document Server

    Lee, Dong Hoon

    2001-01-01

    Complex Lie groups have often been used as auxiliaries in the study of real Lie groups in areas such as differential geometry and representation theory. To date, however, no book has fully explored and developed their structural aspects.The Structure of Complex Lie Groups addresses this need. Self-contained, it begins with general concepts introduced via an almost complex structure on a real Lie group. It then moves to the theory of representative functions of Lie groups- used as a primary tool in subsequent chapters-and discusses the extension problem of representations that is essential for studying the structure of complex Lie groups. This is followed by a discourse on complex analytic groups that carry the structure of affine algebraic groups compatible with their analytic group structure. The author then uses the results of his earlier discussions to determine the observability of subgroups of complex Lie groups.The differences between complex algebraic groups and complex Lie groups are sometimes subtle ...

  20. Cartan calculus on quantum Lie algebras

    International Nuclear Information System (INIS)

    Schupp, P.; Watts, P.; Zumino, B.

    1993-01-01

    A generalization of the differential geometry of forms and vector fields to the case of quantum Lie algebras is given. In an abstract formulation that incorporates many existing examples of differential geometry on quantum spaces we combine an exterior derivative, inner derivations, Lie derivatives, forms and functions au into one big algebra, the ''Cartan Calculus.''

  1. Classification and identification of Lie algebras

    CERN Document Server

    Snobl, Libor

    2014-01-01

    The purpose of this book is to serve as a tool for researchers and practitioners who apply Lie algebras and Lie groups to solve problems arising in science and engineering. The authors address the problem of expressing a Lie algebra obtained in some arbitrary basis in a more suitable basis in which all essential features of the Lie algebra are directly visible. This includes algorithms accomplishing decomposition into a direct sum, identification of the radical and the Levi decomposition, and the computation of the nilradical and of the Casimir invariants. Examples are given for each algorithm. For low-dimensional Lie algebras this makes it possible to identify the given Lie algebra completely. The authors provide a representative list of all Lie algebras of dimension less or equal to 6 together with their important properties, including their Casimir invariants. The list is ordered in a way to make identification easy, using only basis independent properties of the Lie algebras. They also describe certain cl...

  2. Testosterone Administration Reduces Lying in Men

    NARCIS (Netherlands)

    Wibral, M.; Dohmen, T.J.; Klingmüller, Dietrich; Weber, Bernd; Falk, Armin

    2012-01-01

    Lying is a pervasive phenomenon with important social and economic implications. However, despite substantial interest in the prevalence and determinants of lying, little is known about its biological foundations. Here we study a potential hormonal influence, focusing on the steroid hormone

  3. Elementary construction of graded lie groups

    International Nuclear Information System (INIS)

    Scheunert, M.; Rittenberg, V.

    1977-06-01

    We show how the definitions of the classical Lie groups have to be modified in the case where Grassmann variables are present. In particular, we construct the general linear, the special linear and the orthosymplectic graded Lie groups. Special attention is paid to the question of how to formulate an adequate 'unitarity condition'. (orig.) [de

  4. Lie symmetries for systems of evolution equations

    Science.gov (United States)

    Paliathanasis, Andronikos; Tsamparlis, Michael

    2018-01-01

    The Lie symmetries for a class of systems of evolution equations are studied. The evolution equations are defined in a bimetric space with two Riemannian metrics corresponding to the space of the independent and dependent variables of the differential equations. The exact relation of the Lie symmetries with the collineations of the bimetric space is determined.

  5. Graded-Lie-algebra cohomology and supergravity

    International Nuclear Information System (INIS)

    D'Auria, R.; Fre, P.; Regge, T.

    1980-01-01

    Detailed explanations of the cohomology invoked in the group-manifold approach to supergravity is given. The Chevalley cohomology theory of Lie algebras is extended to graded Lie algebras. The scheme of geometrical theories is enlarged so to include cosmological terms and higher powers of the curvature. (author)

  6. Molecular orbital theory. Spinor representation

    International Nuclear Information System (INIS)

    Aono, Shigeyuki

    2003-01-01

    The algebra representing electron is spinor. The many electron problem is investigated with the Nambu 2x2 spinor. Operators then are expressed 2x2 matrices. The electron-electron interaction is decomposed into couplings between various electron densities by using the Pauli spin matrices. The diagonal ones of them refer to the direct and exchange interactions and the off-diagonal terms to those for superconducting. The Roothaan theory is rewritten. The approximation beyond the Hartree-Fock is discussed. (author)

  7. Continuum analogues of contragredient Lie algebras

    International Nuclear Information System (INIS)

    Saveliev, M.V.; Vershik, A.M.

    1989-03-01

    We present an axiomatic formulation of a new class of infinite-dimensional Lie algebras - the generalizations of Z-graded Lie algebras with, generally speaking, an infinite-dimensional Cartan subalgebra and a contiguous set of roots. We call such algebras ''continuum Lie algebras''. The simple Lie algebras of constant growth are encapsulated in our formulation. We pay particular attention to the case when the local algebra is parametrized by a commutative algebra while the Cartan operator (the generalization of the Cartan matrix) is a linear operator. Special examples of these algebras are the Kac-Moody algebras, algebras of Poisson brackets, algebras of vector fields on a manifold, current algebras, and algebras with differential or integro-differential Cartan operator. The nonlinear dynamical systems associated with the continuum contragredient Lie algebras are also considered. (author). 9 refs

  8. Experimental investigation of the EPR parameters and molecular orbital bonding coefficients for VO{sup 2+} ion in NaH{sub 2}PO{sub 4}·2H{sub 2}O single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Kalfaoğlu, Emel [Ondokuz Mayıs University, Faculty of Sciences, Department of Physics, 55139 Kurupelit-Samsun (Turkey); Karabulut, Bünyamin, E-mail: bbulut@omu.edu.tr [Ondokuz Mayıs University, Faculty of Engineering, Department of Computer Engineering, 55139 Kurupelit-Samsun (Turkey)

    2016-09-15

    Electron paramagnetic resonance (EPR) spectra of VO{sup 2+} ions in NaH{sub 2}PO{sub 4}·2H{sub 2}O single crystal have been studied. The spin-Hamiltonian parameters and molecular orbital bonding coefficients were calculated. The angular variation of the EPR spectra shows two different VO{sup 2+} complexes. These are located in different chemical environment and each environment contains four magnetically inequivalent VO{sup 2+} sites. The crystal field around VO{sup 2+} ion is approximately axially symmetric since a strong V=O bond distorts the crystal lattice. Spin Hamiltonian parameters and molecular orbital bonding coefficients were calculated from the EPR data and the nature of bonding in the complex was discussed together.

  9. Molecular orbital study of the primary electron donor P700 of photosystem I based on a recent X-ray single crystal structure analysis

    International Nuclear Information System (INIS)

    Plato, Martin; Krauss, Norbert; Fromme, Petra; Lubitz, Wolfgang

    2003-01-01

    The X-ray structure analysis of photosystem (PS) I single crystals showed that the primary electron donor P700 is a heterodimer formed by one chlorophyll (Chl) a and one Chl a ' [Nature 411 (2001) 909]. The electronic structure of the cation radical P700 +· of the primary donor, which is created in the charge separation process, has been probed by semiempirical molecular orbital calculations including spin polarization effects (RHF-INDO/SP). The calculations, which were based on the X-ray structure, clearly show that P700 is a supermolecule formed by two chlorophyll species. They furthermore predict an asymmetrical charge and spin density distribution in favor of the monomeric Chl a half of this dimer in accordance with results from earlier EPR and ENDOR studies [J. Phys. Chem. B 105 (2000) 1225]. The stepwise inclusion of various electrostatic interactions of the dimer with its nearest surrounding (one threonine forming a hydrogen bond to the keto group of Chl a ' and two histidines liganding the Mg atoms of the two chlorophylls) leads to a systematic enhancement of this electronic asymmetry yielding a spin density ratio of almost 5:1 as also found experimentally. A large part of this value is caused by spin polarization effects. This result is only weakly affected by the electrostatic field of more remote amino acid residues and other pigment molecules ('accessory' Chl a molecules) present in PS I. A separate group of calculations involving local geometry optimizations by energy minimization techniques yields a further enhancement of the spin density asymmetry. A particularly strong effect is obtained by allowing for variations of the geometry of the vinyl groups on both chlorophylls of the P700 dimer. Theoretical results for individual isotropic proton and nitrogen hyperfine coupling constants, showing a satisfactory agreement with experimental findings, are also presented

  10. Corrigendum to ;Dipole moment and solvatochromism of benzoic acid liquid crystals: Tuning the dipole moment and molecular orbital energies by substituted Au under external electric field; [J. Mol. Struct. 1137 (2017) 440-452

    Science.gov (United States)

    Sıdır, Yadigar Gülseven; Sıdır, İsa; Demiray, Ferhat

    2017-08-01

    The authors regret to inform that three references in the article titled ;Dipole moment and solvatochromism of benzoic acid liquid crystals: Tuning the dipole moment and molecular orbital energies by substituted Au under external electric field; are not given in the manuscript. This is purely an oversight mistake. The references are as shown in this correction. The authors would like to apologize for any inconvenience caused.

  11. Lagrangian submanifolds and dynamics on Lie algebroids

    International Nuclear Information System (INIS)

    Leon, Manuel de; Marrero, Juan C; MartInez, Eduardo

    2005-01-01

    In some previous papers, a geometric description of Lagrangian mechanics on Lie algebroids has been developed. In this topical review, we give a Hamiltonian description of mechanics on Lie algebroids. In addition, we introduce the notion of a Lagrangian submanifold of a symplectic Lie algebroid and we prove that the Lagrangian (Hamiltonian) dynamics on Lie algebroids may be described in terms of Lagrangian submanifolds of symplectic Lie algebroids. The Lagrangian (Hamiltonian) formalism on Lie algebroids permits us to deal with Lagrangian (Hamiltonian) functions not defined necessarily on tangent (cotangent) bundles. Thus, we may apply our results to the projection of Lagrangian (Hamiltonian) functions which are invariant under the action of a symmetry Lie group. As a consequence, we obtain that Lagrange-Poincare (Hamilton-Poincare) equations are the Euler-Lagrange (Hamilton) equations associated with the corresponding Atiyah algebroid. Moreover, we prove that Lagrange-Poincare (Hamilton-Poincare) equations are the local equations defining certain Lagrangian submanifolds of symplectic Atiyah algebroids. (topical review)

  12. Introduction to the theory of Lie groups

    CERN Document Server

    Godement, Roger

    2017-01-01

    This textbook covers the general theory of Lie groups. By first considering the case of linear groups (following von Neumann's method) before proceeding to the general case, the reader is naturally introduced to Lie theory. Written by a master of the subject and influential member of the Bourbaki group, the French edition of this textbook has been used by several generations of students. This translation preserves the distinctive style and lively exposition of the original. Requiring only basics of topology and algebra, this book offers an engaging introduction to Lie groups for graduate students and a valuable resource for researchers.

  13. Vertex ring-indexed Lie algebras

    International Nuclear Information System (INIS)

    Fairlie, David; Zachos, Cosmas

    2005-01-01

    Infinite-dimensional Lie algebras are introduced, which are only partially graded, and are specified by indices lying on cyclotomic rings. They may be thought of as generalizations of the Onsager algebra, but unlike it, or its sl(n) generalizations, they are not subalgebras of the loop algebras associated with sl(n). In a particular interesting case associated with sl(3), their indices lie on the Eisenstein integer triangular lattice, and these algebras are expected to underlie vertex operator combinations in CFT, brane physics, and graphite monolayers

  14. Representations of some quantum tori Lie subalgebras

    International Nuclear Information System (INIS)

    Jiang, Jingjing; Wang, Song

    2013-01-01

    In this paper, we define the q-analog Virasoro-like Lie subalgebras in x ∞ =a ∞ (b ∞ , c ∞ , d ∞ ). The embedding formulas into x ∞ are introduced. Irreducible highest weight representations of A(tilde sign) q , B(tilde sign) q , and C(tilde sign) q -series of the q-analog Virasoro-like Lie algebras in terms of vertex operators are constructed. We also construct the polynomial representations of the A(tilde sign) q , B(tilde sign) q , C(tilde sign) q , and D(tilde sign) q -series of the q-analog Virasoro-like Lie algebras.

  15. Quartic trace identity for exceptional Lie algebras

    International Nuclear Information System (INIS)

    Okubo, S.

    1979-01-01

    Let X be a representation matrix of generic element x of a simple Lie algebra in generic irreducible representation ]lambda] of the Lie algebra. Then, for all exceptional Lie algebras as well as A 1 and A 2 , we can prove the validity of a quartic trace identity Tr(X 4 ) =K (lambda)[Tr(X 2 )] 2 , where the constant K (lambda) depends only upon the irreducible representation ]lambda], and its explicit form is calculated. Some applications of second and fourth order indices have also been discussed

  16. From simplicial Lie algebras and hypercrossed complexes to differential graded Lie algebras via 1-jets

    OpenAIRE

    Jurco, Branislav

    2011-01-01

    Let g be a simplicial Lie algebra with Moore complex Ng of length k. Let G be the simplicial Lie group integrating g, which is simply connected in each simplicial level. We use the 1-jet of the classifying space of G to construct, starting from g, a Lie k-algebra L. The so constructed Lie k-algebra L is actually a differential graded Lie algebra. The differential and the brackets are explicitly described in terms (of a part) of the corresponding k-hypercrossed complex structure of Ng. The res...

  17. Lie-Nambu and Lie-Poisson structures in linear and nonlinear quantum mechanics

    International Nuclear Information System (INIS)

    Czachor, M.

    1996-01-01

    Space of density matrices in quantum mechanics can be regarded as a Poisson manifold with the dynamics given by certain Lie-Poisson bracket corresponding to an infinite dimensional Lie algebra. The metric structure associated with this Lie algebra is given by a metric tensor which is not equivalent to the Cartan-Killing metric. The Lie-Poisson bracket can be written in a form involving a generalized (Lie-)Nambu bracket. This bracket can be used to generate a generalized, nonlinear and completely integrable dynamics of density matrices. (author)

  18. When is a lie acceptable? Work and private life lying acceptance depends on its beneficiary.

    Science.gov (United States)

    Cantarero, Katarzyna; Szarota, Piotr; Stamkou, Eftychia; Navas, Marisol; Dominguez Espinosa, Alejandra Del Carmen

    2018-01-01

    In this article we show that when analyzing attitude towards lying in a cross-cultural setting, both the beneficiary of the lie (self vs other) and the context (private life vs. professional domain) should be considered. In a study conducted in Estonia, Ireland, Mexico, The Netherlands, Poland, Spain, and Sweden (N = 1345), in which participants evaluated stories presenting various types of lies, we found usefulness of relying on the dimensions. Results showed that in the joint sample the most acceptable were other-oriented lies concerning private life, then other-oriented lies in the professional domain, followed by egoistic lies in the professional domain; and the least acceptance was shown for egoistic lies regarding one's private life. We found a negative correlation between acceptance of a behavior and the evaluation of its deceitfulness.

  19. Lie-superalgebraical aspects of quantum statistics

    International Nuclear Information System (INIS)

    Palev, T.D.

    1978-01-01

    The Lie-superalgebraical properties of the ordinary quantum statistics are discussed with the aim of possible generalization in quantum theory and in theoretical physics. It is indicated that the algebra generated by n pairs of Fermi or paraFermi operators is isomorphic to the classical simple Lie algebra Bsub(n) of the SO(2n+1) orthogonal group, whereas n pairs of Bose or paraBose operators generate the simple orthosympletic superalgebra B(O,n). The transition to infinite number of creation and annihilation operators (n → infinity) does not change a superalgebraic structure. Hence, ordinary Bose and Fermi quantization can be considered as quantization over definite irreducible representations of two simple Lie superalgebras. The idea is given of how one can introduce creation and annihilation operators that satisfy the second quantization postulates and generate other simple Lie superalgebras

  20. Multiplication: From Thales to Lie1

    Indian Academy of Sciences (India)

    Addition. To describe the geometric constructions of addition, as ..... general, we could apply the implicit function theorem of calculus to solve locally the defining ... and whose multiplication and inverse are analytic maps, is called a Lie group.

  1. New examples of continuum graded Lie algebras

    International Nuclear Information System (INIS)

    Savel'ev, M.V.

    1989-01-01

    Several new examples of continuum graded Lie algebras which provide an additional elucidation of these algebras are given. Here, in particular, the Kac-Moody algebras, the algebra S 0 Diff T 2 of infinitesimal area-preserving diffeomorphisms of the torus T 2 , the Fairlie, Fletcher and Zachos sine-algebras, etc., are described as special cases of the cross product Lie algebras. 8 refs

  2. Orbital transport

    International Nuclear Information System (INIS)

    Oertel, H. Jr.; Koerner, H.

    1993-01-01

    The Third Aerospace Symposium in Braunschweig presented, for the first time, the possibility of bringing together the classical disciplines of aerospace engineering and the natural science disciplines of meteorology and air chemistry in a european setting. In this way, aspects of environmental impact on the atmosphere could be examined quantitatively. An essential finding of the european conference, is the unrestricted agreement of the experts that the given launch frequencies of the present orbital transport result in a negligible amount of pollutants being released in the atmosphere. The symposium does, however, call attention to the increasing need to consider the effect of orbital and atmospheric environmental impact of a future increase in launch frequencies of orbital transport in connection with future space stations. The Third Aerospace Symposium, 'Orbital Transport, Technical, Meteorological and Chemical Aspects', constituted a first forum of discussion for engineers and scientists. Questions of new orbital transport technologies and their environmental impact were to be discussed towards a first consensus. Through the 34 reports and articles, the general problems of space transportation and environmental protection were addressed, as well as particular aspects of high temperatures during reentry in the atmosphere of the earth, precision navigation of flight vehicles or flow behavior and air chemistry in the stratosphere. (orig./CT). 342 figs

  3. The method of coadjoint orbits

    International Nuclear Information System (INIS)

    Delius, G.W.; Van Nieuwenhuizen, P.; Rodgers, V.G.J.

    1990-01-01

    The method of coadjoint orbits produces for any infinite dimensional Lie (super) algebra A with nontrivial central charge an action for scalar (super) fields which has at least the symmetry A. In this article, the authors try to make this method accessible to a larger audience by analyzing several examples in more detail than in the literature. After working through the Kac-Moody and Virasoro cases, we apply the method to the super Virasoro algebra and reobtain the super-symmetric extension of Polyakov's local nonpolynomial action for two-dimensional quantum gravity. As in the Virasoro case this action corresponds to the coadjoint orbit of a pure central extension. The authors further consider the actions corresponding to the other orbits of the super Virasoro algebra. As a new result the authors construct the actions for the N = 2 super Virasoro algebra

  4. On the lunar node resonance of the orbital plane evolution of the Earth's satellite orbits

    Science.gov (United States)

    Zhu, Ting-Lei

    2018-06-01

    This paper aims to investigate the effects of lunar node resonance on the circular medium Earth orbits (MEO). The dynamical model is established in classical Hamiltonian systems with the application of Lie transform to remove the non-resonant terms. Resonant condition, stability and phase structures are studied. The lunar node resonance occurs when the secular changing rates of the orbital node (with respect to the equator) and the lunar node (with respect to the ecliptic) form a simple integer ratio. The resonant conditions are satisfied for both inclined and equatorial orbits. The orbital plane would have long period (with typical timescales of several centuries) fluctuation due to the resonance.

  5. Molecular orbital (SCF-Xα-SW) theory of metal-metal charge transfer processes in minerals - II. Application to Fe2+ --> Ti4+ charge transfer transitions in oxides and silicates

    Science.gov (United States)

    Sherman, David M.

    1987-01-01

    A molecular orbital description, based on Xα-Scattered wave calculations on a (FeTiO10)14− cluster, is given for Fe2+ → Ti4+ charge transfer transitions in minerals. The calculated energy for the lowest Fe2+ → Ti4+ metal-metal charge transfer transition is 18040 cm−1 in reasonable agreement with energies observed in the optical spectra of Fe-Ti oxides and silicates. As in the case of Fe2+ → Fe3+ charge transfer in mixed-valence iron oxides and silicates, Fe2+ → Ti4+ charge transfer is associated with Fe-Ti bonding across shared polyhedral edges. Such bonding results from the overlap of the Fe(t 2g ) and Ti(t 2g ) 3d orbitals.

  6. Lie n-algebras of BPS charges

    Energy Technology Data Exchange (ETDEWEB)

    Sati, Hisham [University of Pittsburgh,Pittsburgh, PA, 15260 (United States); Mathematics Program, Division of Science and Mathematics, New York University Abu Dhabi,Saadiyat Island, Abu Dhabi (United Arab Emirates); Schreiber, Urs [Mathematics Institute of the Academy,Žitna 25, Praha 1, 115 67 (Czech Republic)

    2017-03-16

    We uncover higher algebraic structures on Noether currents and BPS charges. It is known that equivalence classes of conserved currents form a Lie algebra. We show that at least for target space symmetries of higher parameterized WZW-type sigma-models this naturally lifts to a Lie (p+1)-algebra structure on the Noether currents themselves. Applied to the Green-Schwarz-type action functionals for super p-brane sigma-models this yields super Lie (p+1)-algebra refinements of the traditional BPS brane charge extensions of supersymmetry algebras. We discuss this in the generality of higher differential geometry, where it applies also to branes with (higher) gauge fields on their worldvolume. Applied to the M5-brane sigma-model we recover and properly globalize the M-theory super Lie algebra extension of 11-dimensional superisometries by 2-brane and 5-brane charges. Passing beyond the infinitesimal Lie theory we find cohomological corrections to these charges in higher analogy to the familiar corrections for D-brane charges as they are lifted from ordinary cohomology to twisted K-theory. This supports the proposal that M-brane charges live in a twisted cohomology theory.

  7. Testosterone administration reduces lying in men.

    Directory of Open Access Journals (Sweden)

    Matthias Wibral

    Full Text Available Lying is a pervasive phenomenon with important social and economic implications. However, despite substantial interest in the prevalence and determinants of lying, little is known about its biological foundations. Here we study a potential hormonal influence, focusing on the steroid hormone testosterone, which has been shown to play an important role in social behavior. In a double-blind placebo-controlled study, 91 healthy men (24.32±2.73 years received a transdermal administration of 50 mg of testosterone (n=46 or a placebo (n=45. Subsequently, subjects participated in a simple task, in which their payoff depended on the self-reported outcome of a die-roll. Subjects could increase their payoff by lying without fear of being caught. Our results show that testosterone administration substantially decreases lying in men. Self-serving lying occurred in both groups, however, reported payoffs were significantly lower in the testosterone group (p<0.01. Our results contribute to the recent debate on the effect of testosterone on prosocial behavior and its underlying channels.

  8. Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory

    Science.gov (United States)

    Datta, Dipayan; Kossmann, Simone; Neese, Frank

    2016-09-01

    The domain-based local pair-natural orbital coupled-cluster (DLPNO-CC) theory has recently emerged as an efficient and powerful quantum-chemical method for the calculation of energies of molecules comprised of several hundred atoms. It has been demonstrated that the DLPNO-CC approach attains the accuracy of a standard canonical coupled-cluster calculation to about 99.9% of the basis set correlation energy while realizing linear scaling of the computational cost with respect to system size. This is achieved by combining (a) localized occupied orbitals, (b) large virtual orbital correlation domains spanned by the projected atomic orbitals (PAOs), and (c) compaction of the virtual space through a truncated pair natural orbital (PNO) basis. In this paper, we report on the implementation of an analytic scheme for the calculation of the first derivatives of the DLPNO-CC energy for basis set independent perturbations within the singles and doubles approximation (DLPNO-CCSD) for closed-shell molecules. Perturbation-independent one-particle density matrices have been implemented in order to account for the response of the CC wave function to the external perturbation. Orbital-relaxation effects due to external perturbation are not taken into account in the current implementation. We investigate in detail the dependence of the computed first-order electrical properties (e.g., dipole moment) on the three major truncation parameters used in a DLPNO-CC calculation, namely, the natural orbital occupation number cutoff used for the construction of the PNOs, the weak electron-pair cutoff, and the domain size cutoff. No additional truncation parameter has been introduced for property calculation. We present benchmark calculations on dipole moments for a set of 10 molecules consisting of 20-40 atoms. We demonstrate that 98%-99% accuracy relative to the canonical CCSD results can be consistently achieved in these calculations. However, this comes with the price of tightening the

  9. Spin-Orbit Effect on the Molecular Properties of TeXn (X = F, Cl, Br, and I; n = 1, 2, and 4): A Density Functional Theory and Ab Initio Study.

    Science.gov (United States)

    Moon, Jiwon; Kim, Joonghan

    2016-09-29

    Density functional theory (DFT) and ab initio calculations, including spin-orbit coupling (SOC), were performed to investigate the spin-orbit (SO) effect on the molecular properties of tellurium halides, TeXn (X = F, Cl, Br, and I; n = 1, 2, and 4). SOC elongates the Te-X bond and slightly reduces the vibrational frequencies. Consideration of SOC leads to better agreement with experimental values. Møller-Plesset second-order perturbation theory (MP2) seriously underestimates the Te-X bond lengths. In contrast, B3LYP significantly overestimates them. SO-PBE0 and multireference configuration interactions with the Davidson correction (MRCI+Q), which include SOC via a state-interaction approach, give the Te-I bond length of TeI2 that matches the experimental value. On the basis of the calculated thermochemical energy and optimized molecular structure, TeI4 is unlikely to be stable. The use of PBE0 including SOC is strongly recommended for predicting the molecular properties of Te-containing compounds.

  10. Sugawara operators for classical Lie algebras

    CERN Document Server

    Molev, Alexander

    2018-01-01

    The celebrated Schur-Weyl duality gives rise to effective ways of constructing invariant polynomials on the classical Lie algebras. The emergence of the theory of quantum groups in the 1980s brought up special matrix techniques which allowed one to extend these constructions beyond polynomial invariants and produce new families of Casimir elements for finite-dimensional Lie algebras. Sugawara operators are analogs of Casimir elements for the affine Kac-Moody algebras. The goal of this book is to describe algebraic structures associated with the affine Lie algebras, including affine vertex algebras, Yangians, and classical \\mathcal{W}-algebras, which have numerous ties with many areas of mathematics and mathematical physics, including modular forms, conformal field theory, and soliton equations. An affine version of the matrix technique is developed and used to explain the elegant constructions of Sugawara operators, which appeared in the last decade. An affine analogue of the Harish-Chandra isomorphism connec...

  11. Lie groups and grand unified theories

    International Nuclear Information System (INIS)

    Gubitoso, M.D.

    1987-01-01

    This work presents some concepts in group theory and Lie algebras and, at same time, shows a method to study and work with semisimple Lie groups, based on Dynkin diagrams. The aproach taken is not completely formal, but it presents the main points of the elaboration of the method, so its mathematical basis is designed with the purpose of making the reading not so cumbersome to those who are interested only in a general picture of the method and its usefulness. At the end it is shown a brief review of gauge theories and two grand-unification models based on SO(13) and E 7 gauge groups. (author) [pt

  12. Casimir elements of epsilon Lie algebras

    International Nuclear Information System (INIS)

    Scheunert, M.

    1982-10-01

    The classical framework for investigating the Casimir elements of a Lie algebra is generalized to the case of an epsilon Lie algebra L. We construct the standard L-module isomorphism of the epsilon-symmetric algebra of L onto its enveloping algebra and we introduce the Harish-Chandra homomorphism. In case the generators of L can be written in a canonical two-index form, we construct the associated standard sequence of Casimir elements and derive a formula for their eigenvalues in an arbitrary highest weight module. (orig.)

  13. Low temperature FT-IR and molecular orbital study of N,N-dimethylglycine methyl ester: Proof for different ground conformational states in gas phase and in condensed media

    OpenAIRE

    Gómez-Zavaglia, A.; Fausto, R.

    2002-01-01

    N,N-dimethylglycine methyl ester (DMG-Me) was studied by FT-IR spectroscopy under several experimental conditions, including low temperature solid state and isolated in low temperature inert gas matrices, and by molecular orbital calculations. In agreement with the theoretical predictions, the experimental data show that in the gaseous phase the most stable conformer (ASC) has the ester group in cis configuration and the N–C–CO and Lp–N–C–C (Lp=lone electron pair) dihedral angles equal to 0° ...

  14. Spin–orbit qubit in a semiconductor nanowire

    NARCIS (Netherlands)

    Nadj-Perge, S.; Frolov, S.M.; Bakkers, E.P.A.M.; Kouwenhoven, L.P.

    2010-01-01

    Motion of electrons can influence their spins through a fundamental effect called spin–orbit interaction. This interaction provides a way to control spins electrically and thus lies at the foundation of spintronics1. Even at the level of single electrons, the spin–orbit interaction has proven

  15. Lying in Business : Insights from Hannah Arendt’s ‘Lying in Politics’

    NARCIS (Netherlands)

    Eenkhoorn, P.; Graafland, J.J.

    2010-01-01

    The famous political philosopher Hannah Arendt develops several arguments why truthfulness cannot be counted among the political virtues. This article shows that similar arguments apply to lying in business. Based on Hannah Arendt’s theory, we distinguish five reasons why lying is a structural

  16. Teaching the Truth about Lies to Psychology Students: The Speed Lying Task

    Science.gov (United States)

    Pearson, Matthew R.; Richardson, Thomas A.

    2013-01-01

    To teach the importance of deception in everyday social life, an in-class activity called the "Speed Lying Task" was given in an introductory social psychology class. In class, two major research findings were replicated: Individuals detected deception at levels no better than expected by chance and lie detection confidence was unrelated…

  17. Growth of some varieties of Lie superalgebras

    International Nuclear Information System (INIS)

    Zaicev, M V; Mishchenko, S P

    2007-01-01

    We study numerical characteristics of varieties of Lie superalgebras and, in particular, the growth of codimensions. An example of an insoluble variety of almost polynomial growth is constructed. We prove that the exponent of this variety is equal to three and calculate the growth exponents for two earlier known soluble varieties

  18. Lie Algebras for Constructing Nonlinear Integrable Couplings

    International Nuclear Information System (INIS)

    Zhang Yufeng

    2011-01-01

    Two new explicit Lie algebras are introduced for which the nonlinear integrable couplings of the Giachetti-Johnson (GJ) hierarchy and the Yang hierarchy are obtained, respectively. By employing the variational identity their Hamiltonian structures are also generated. The approach presented in the paper can also provide nonlinear integrable couplings of other soliton hierarchies of evolution equations. (general)

  19. Lie algebraical aspects of quantum statistics

    International Nuclear Information System (INIS)

    Palev, T.D.

    1976-01-01

    It is shown that the secon quantization axioms can, in principle, be satisfied with creation and annihilation operators generating (in the case of n pairs of such operators) the Lie algebra Asub(n) of the group SL(n+1). A concept of the Fock space is introduced. The matrix elements of the operators are found

  20. Lie algebras and linear differential equations.

    Science.gov (United States)

    Brockett, R. W.; Rahimi, A.

    1972-01-01

    Certain symmetry properties possessed by the solutions of linear differential equations are examined. For this purpose, some basic ideas from the theory of finite dimensional linear systems are used together with the work of Wei and Norman on the use of Lie algebraic methods in differential equation theory.

  1. Bases in Lie and quantum algebras

    International Nuclear Information System (INIS)

    Ballesteros, A; Celeghini, E; Olmo, M A del

    2008-01-01

    Applications of algebras in physics are related to the connection of measurable observables to relevant elements of the algebras, usually the generators. However, in the determination of the generators in Lie algebras there is place for some arbitrary conventions. The situation is much more involved in the context of quantum algebras, where inside the quantum universal enveloping algebra, we have not enough primitive elements that allow for a privileged set of generators and all basic sets are equivalent. In this paper we discuss how the Drinfeld double structure underlying every simple Lie bialgebra characterizes uniquely a particular basis without any freedom, completing the Cartan program on simple algebras. By means of a perturbative construction, a distinguished deformed basis (we call it the analytical basis) is obtained for every quantum group as the analytical prolongation of the above defined Lie basis of the corresponding Lie bialgebra. It turns out that the whole construction is unique, so to each quantum universal enveloping algebra is associated one and only one bialgebra. In this way the problem of the classification of quantum algebras is moved to the classification of bialgebras. In order to make this procedure more clear, we discuss in detail the simple cases of su(2) and su q (2).

  2. ASSOCIATIVE RINGS SOLVED AS LIE RINGS

    Directory of Open Access Journals (Sweden)

    M. B. Smirnov

    2011-01-01

    Full Text Available The paper has proved that an associative ring which is solvable of a n- class as a Lie ring has a nilpotent ideal of the nilpotent class not more than 3×10n–2  and a corresponding quotient ring satisfies an identity [[x1, x2, [x3, x4

  3. Associative and Lie deformations of Poisson algebras

    OpenAIRE

    Remm, Elisabeth

    2011-01-01

    Considering a Poisson algebra as a non associative algebra satisfying the Markl-Remm identity, we study deformations of Poisson algebras as deformations of this non associative algebra. This gives a natural interpretation of deformations which preserves the underlying associative structure and we study deformations which preserve the underlying Lie algebra.

  4. Orbit Classification of Qutrit via the Gram Matrix

    International Nuclear Information System (INIS)

    Tay, B. A.; Zainuddin, Hishamuddin

    2008-01-01

    We classify the orbits generated by unitary transformation on the density matrices of the three-state quantum systems (qutrits) via the Gram matrix. The Gram matrix is a real symmetric matrix formed from the Hilbert–Schmidt scalar products of the vectors lying in the tangent space to the orbits. The rank of the Gram matrix determines the dimensions of the orbits, which fall into three classes for qutrits. (general)

  5. The Effect of Telling Lies on Belief in the Truth

    Directory of Open Access Journals (Sweden)

    Danielle Polage

    2017-11-01

    Full Text Available The current study looks at the effect of telling lies, in contrast to simply planning lies, on participants’ belief in the truth. Participants planned and told a lie, planned to tell a lie but didn’t tell it, told an unplanned lie, or neither planned nor told a lie (control about events that did not actually happen to them. Participants attempted to convince researchers that all of the stories told were true. Results show that telling a lie plays a more important role in inflating belief scores than simply preparing the script of a lie. Cognitive dissonance may lead to motivated forgetting of information that does not align with the lie. This research suggests that telling lies may lead to confusion as to the veracity of the lie leading to inflated belief scores.

  6. Motivation and Consequences of Lying. A Qualitative Analysis of Everyday Lying

    Directory of Open Access Journals (Sweden)

    Beata Arcimowicz

    2015-09-01

    Full Text Available This article presents findings of qualitative analysis of semi-structured interviews with a group of "frequent liars" and another of "rare liars" who provided their subjective perspectives on the phenomenon of lying. Participants in this study previously had maintained a diary of their social interactions and lies over the course of one week, which allowed to assign them to one of the two groups: frequent or rare liars. Thematic analysis of the material followed by elements of theory formulation resulted in an extended lying typology that includes not only the target of the lie (the liar vs. other but also the motivation (protection vs. bringing benefits. We offer an analysis of what prevents from telling the truth, i.e. penalties, relationship losses, distress of the lied-to, and anticipated lack of criticism for telling the truth. We also focus on understanding moderatorsof consequences of lying (significance of the area of life, the type of lie and capacity to understand the liar that can be useful in future studies. URN: http://nbn-resolving.de/urn:nbn:de:0114-fqs1503318

  7. Orbit analysis

    International Nuclear Information System (INIS)

    Michelotti, L.

    1995-01-01

    The past fifteen years have witnessed a remarkable development of methods for analyzing single particle orbit dynamics in accelerators. Unlike their more classic counterparts, which act upon differential equations, these methods proceed by manipulating Poincare maps directly. This attribute makes them well matched for studying accelerators whose physics is most naturally modelled in terms of maps, an observation that has been championed most vigorously by Forest. In the following sections the author sketchs a little background, explains some of the physics underlying these techniques, and discusses the best computing strategy for implementing them in conjunction with modeling accelerators

  8. Brane orbits

    CERN Document Server

    Bergshoeff, Eric A; Riccioni, Fabio

    2012-01-01

    We complete the classification of half-supersymmetric branes in toroidally compactified IIA/IIB string theory in terms of representations of the T-duality group. As a by-product we derive a last wrapping rule for the space-filling branes. We find examples of T-duality representations of branes in lower dimensions, suggested by supergravity, of which none of the component branes follow from the reduction of any brane in ten-dimensional IIA/IIB string theory. We discuss the constraints on the charges of half-supersymmetric branes, determining the corresponding T-duality and U-duality orbits.

  9. Orbit analysis

    Energy Technology Data Exchange (ETDEWEB)

    Michelotti, L.

    1995-01-01

    The past fifteen years have witnessed a remarkable development of methods for analyzing single particle orbit dynamics in accelerators. Unlike their more classic counterparts, which act upon differential equations, these methods proceed by manipulating Poincare maps directly. This attribute makes them well matched for studying accelerators whose physics is most naturally modelled in terms of maps, an observation that has been championed most vigorously by Forest. In the following sections the author sketchs a little background, explains some of the physics underlying these techniques, and discusses the best computing strategy for implementing them in conjunction with modeling accelerators.

  10. Determination of Structures and Energetics of Small- and Medium-Sized One-Carbon-Bridged Twisted Amides using ab Initio Molecular Orbital Methods: Implications for Amidic Resonance along the C-N Rotational Pathway.

    Science.gov (United States)

    Szostak, Roman; Aubé, Jeffrey; Szostak, Michal

    2015-08-21

    Twisted amides containing nitrogen at the bridgehead position are attractive practical prototypes for the investigation of the electronic and structural properties of nonplanar amide linkages. Changes that occur during rotation around the N-C(O) axis in one-carbon-bridged twisted amides have been studied using ab initio molecular orbital methods. Calculations at the MP2/6-311++G(d,p) level performed on a set of one-carbon-bridged lactams, including 20 distinct scaffolds ranging from [2.2.1] to [6.3.1] ring systems, with the C═O bond on the shortest bridge indicate significant variations in structures, resonance energies, proton affinities, core ionization energies, frontier molecular orbitals, atomic charges, and infrared frequencies that reflect structural changes corresponding to the extent of resonance stabilization during rotation along the N-C(O) axis. The results are discussed in the context of resonance theory and activation of amides toward N-protonation (N-activation) by distortion. This study demonstrates that one-carbon-bridged lactams-a class of readily available, hydrolytically robust twisted amides-are ideally suited to span the whole spectrum of the amide bond distortion energy surface. Notably, this study provides a blueprint for the rational design and application of nonplanar amides in organic synthesis. The presented findings strongly support the classical amide bond resonance model in predicting the properties of nonplanar amides.

  11. The analytic gradient with a reduced molecular orbital space for the equation-of-motion coupled-cluster theory: systematic study of the magnitudes and trends in simple molecules

    International Nuclear Information System (INIS)

    Baeck, Kyoung K.; Jeon, Sang Il

    2000-01-01

    The analytic gradient method for the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) energy has been extended to employ a reduced molecular orbital (MO) space. Not only the innermost core MO s but also some of the outermost virtual MO s can be dropped in the reduced MO space, and a substantial amount of computation time can be reduced without deteriorating the results. In order to study the magnitudes and trends of the effects of the dropped MO s , the geometries and vibrational properties of the ground and excited states of BF, CO, CN, N 2 , AlCl, SiS, P 2 , BCl, AlF, CS, SiO, PN and GeSe are calculated with different sizes of molecular orbital space. The 6-31G and the aug-cc-pVTZ basis sets are employed for all molecules except GeSe for which the 6-311 G and the TZV+f basis sets are used. It is shown that the magnitudes of the drop MO effects are about 0.005 A in bond lengths and about 1% on harmonic frequencies and IR intensities provided that the dropped MO s correspond to (1s), (1s,2s,2p), and (1s,2s,2p,3s,3p) atomic orbitals of the first, the second, and the third row atoms, respectively. The geometries and vibrational properties of the first and the second excited states of HCN and HCN are calculated by using a drastically reduced virtual MO space as well as with the well defined frozen core MO space. The results suggest the possibility of using a very small MO space for qualitative study of valence excited states

  12. Poisson-Lie T-plurality

    International Nuclear Information System (INIS)

    Unge, Rikard von

    2002-01-01

    We extend the path-integral formalism for Poisson-Lie T-duality to include the case of Drinfeld doubles which can be decomposed into bi-algebras in more than one way. We give the correct shift of the dilaton, correcting a mistake in the literature. We then use the fact that the six dimensional Drinfeld doubles have been classified to write down all possible conformal Poisson-Lie T-duals of three dimensional space times and we explicitly work out two duals to the constant dilaton and zero anti-symmetric tensor Bianchi type V space time and show that they satisfy the string equations of motion. This space-time was previously thought to have no duals because of the tracefulness of the structure constants. (author)

  13. Does a point lie inside a polygon

    International Nuclear Information System (INIS)

    Milgram, M.S.

    1988-01-01

    A superficially simple problem in computational geometry is that of determining whether a query point P lies in the interior of a polygon if it lies in the polygon's plane. Answering this question is often required when tracking particles in a Monte Carlo program; it is asked frequently and an efficient algorithm is crucial. Littlefield has recently rediscovered Shimrat's algorithm, while in separate works, Wooff, Preparata and Shamos and Mehlhorn, as well as Yamaguchi, give other algorithms. A practical algorithm answering this question when the polygon's plane is skewed in space is not immediately evident from most of these methods. Additionally, all but one fails when two sides extend to infinity (open polygons). In this paper the author review the above methods and present a new, efficient algorithm, valid for all convex polygons, open or closed, and topologically connected in n-dimensional space (n ≥ 2)

  14. Differential calculus on quantized simple Lie groups

    International Nuclear Information System (INIS)

    Jurco, B.

    1991-01-01

    Differential calculi, generalizations of Woronowicz's four-dimensional calculus on SU q (2), are introduced for quantized classical simple Lie groups in a constructive way. For this purpose, the approach of Faddeev and his collaborators to quantum groups was used. An equivalence of Woronowicz's enveloping algebra generated by the dual space to the left-invariant differential forms and the corresponding quantized universal enveloping algebra, is obtained for our differential calculi. Real forms for q ε R are also discussed. (orig.)

  15. On split Lie triple systems II

    Indian Academy of Sciences (India)

    the proof is complete. Acknowledgements. The first author was supported by the PCI of the UCA 'Teorıa de Lie y Teorıa de Espacios de Banach', by the PAI with project numbers FQM-298, FQM-3737, FQM-2467, by the project of the Spanish Ministerio de Educación y Ciencia MTM2004-06580-C02-02 and with fondos ...

  16. Simple Lie algebras and Dynkin diagrams

    International Nuclear Information System (INIS)

    Buccella, F.

    1983-01-01

    The following theorem is studied: in a simple Lie algebra of rank p there are p positive roots such that all the other n-3p/2 positive roots are linear combinations of them with integer non negative coefficients. Dykin diagrams are built by representing the simple roots with circles and drawing a junction between the roots. Five exceptional algebras are studied, focusing on triple junction algebra, angular momentum algebra, weights of the representation, antisymmetric tensors, and subalgebras

  17. Élie Cartan (1869-1951)

    CERN Document Server

    Akivis, M A

    2011-01-01

    This book describes the life and achievements of the great French mathematician, Elie Cartan. Here readers will find detailed descriptions of Cartan's discoveries in Lie groups and algebras, associative algebras, differential equations, and differential geometry, as well of later developments stemming from his ideas. There is also a biographical sketch of Cartan's life. A monumental tribute to a towering figure in the history of mathematics, this book will appeal to mathematicians and historians alike.

  18. Unitary representations of basic classical Lie superalgebras

    International Nuclear Information System (INIS)

    Gould, M.D.; Zhang, R.B.

    1990-01-01

    We have obtained all the finite-dimensional unitary irreps of gl(mvertical stroken) and C(n), which also exhaust such irreps of all the basic classical Lie superalgebras. The lowest weights of such irreps are worked out explicitly. It is also shown that the contravariant and covariant tensor irreps of gl(mvertical stroken) are unitary irreps of type (1) and type (2) respectively, explaining the applicability of the Young diagram method to these two types of tensor irreps. (orig.)

  19. Preschoolers' Understanding of Lies and Innocent and Negligent Mistakes.

    Science.gov (United States)

    Siegal, Michael; Peterson, Candida C.

    1998-01-01

    Examined preschoolers' ability to distinguish innocent and negligent mistakes from lies. Found that, when asked to identify a mistake or lie about a food's contact with contaminants and identify a bystander's reaction, children distinguished mistakes from lies; they could also discriminate between lies and both negligent mistakes that generate…

  20. Legitimate lies : The relationship between omission, commission, and cheating

    NARCIS (Netherlands)

    Pittarello, Andrea; Rubaltelli, Enrico; Motro, Daphna

    Across four experiments, we show that when people can serve their self-interest, they are more likely to refrain from reporting the truth ( lie of omission) than actively lie ( lie of commission). We developed a novel online "Heads or Tails" task in which participants can lie to win a monetary

  1. A survey on stability and rigidity results for Lie algebras

    NARCIS (Netherlands)

    Crainic, Marius; Schätz, Florian; Struchiner, Ivan

    2014-01-01

    We give simple and unified proofs of the known stability and rigidity results for Lie algebras, Lie subalgebras and Lie algebra homomorphisms. Moreover, we investigate when a Lie algebra homomorphism is stable under all automorphisms of the codomain (including outer automorphisms).

  2. Lie algebra of conformal Killing–Yano forms

    International Nuclear Information System (INIS)

    Ertem, Ümit

    2016-01-01

    We provide a generalization of the Lie algebra of conformal Killing vector fields to conformal Killing–Yano forms. A new Lie bracket for conformal Killing–Yano forms that corresponds to slightly modified Schouten–Nijenhuis bracket of differential forms is proposed. We show that conformal Killing–Yano forms satisfy a graded Lie algebra in constant curvature manifolds. It is also proven that normal conformal Killing–Yano forms in Einstein manifolds also satisfy a graded Lie algebra. The constructed graded Lie algebras reduce to the graded Lie algebra of Killing–Yano forms and the Lie algebras of conformal Killing and Killing vector fields in special cases. (paper)

  3. Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method

    Directory of Open Access Journals (Sweden)

    Masanori Tachikawa

    2013-05-01

    Full Text Available We have theoretically analyzed the nuclear quantum effect on the nuclear magnetic shieldings for the intramolecular hydrogen-bonded systems of σ-hydroxy acyl aromatic species using the gauge-including atomic orbital technique combined with our multi-component density functional theory. The effect of H/D quantum nature for geometry and nuclear magnetic shielding changes are analyzed. Our study clearly demonstrated that the geometrical changes of hydrogen-bonds induced by H/D isotope effect (called geometrical isotope effect: GIE is the dominant factor of deuterium isotope effect on 13C chemical shift.

  4. Studies of the electron density in the highest occupied molecular orbitals of PH 3, PF 3 and P(CH 3) 3 by electron momentum spectroscopy and Hartree-Fock, MRSD-CI and DFT calculations

    Science.gov (United States)

    Rolke, J.; Brion, C. E.

    1996-06-01

    The spherically averaged momentum profiles for the highest occupied molecular orbitals of PF 3 and P(CH 3) 3 have been obtained by electron momentum spectroscopy. The measurements provide a stringent test of basis set effects and the quality of ab-initio methods in the description of these larger molecular systems. As in previous work on the methyl-substituted amines, intuitive arguments fail to predict the correct amount of s- and p-type contributions to the momentum profile while delocalized molecular orbital concepts provide a more adequate description of the HOMOs. The experimental momentum profiles have been compared with theoretical momentum profiles calculated at the level of the target Hartree-Fock approximation with a range of basis sets. New Hartree-Fock calculations are also presented for the HOMO of PH 3 and compared to previously published experimental and theoretical momentum profiles. The experimental momentum profiles have further been compared to calculations at the level of the target Kohn-Sham approximation using density functional theory with the local density approximation and also with gradient corrected (non-local) exchange correlation potentials. In addition, total energies and dipole moments have been calculated for all three molecules by the various theoretical methods and compared to experimental values. Calculated 'density difference maps' show the regions where the HOMO momentum and position electron densities of PF 3 and P(CH 3) 3 change relative to the corresponding HOMO density of PH 3. The results suggest that methyl groups have an electron-attracting effect (relative to H) on the HOMO charge density in trimethyl phosphines. These conclusions are supported by a consideration of dipole moments and the 31P NMR chemical shifts for PH 3, PF 3 and P(CH 3) 3.

  5. Internally connected graphs and the Kashiwara-Vergne Lie algebra

    Science.gov (United States)

    Felder, Matteo

    2018-02-01

    It is conjectured that the Kashiwara-Vergne Lie algebra \\widehat{krv}_2 is isomorphic to the direct sum of the Grothendieck-Teichmüller Lie algebra grt_1 and a one-dimensional Lie algebra. In this paper, we use the graph complex of internally connected graphs to define a nested sequence of Lie subalgebras of \\widehat{krv}_2 whose intersection is grt_1 , thus giving a way to interpolate between these two Lie algebras.

  6. Boson realizations of Lie algebras with applications to nuclear physics

    International Nuclear Information System (INIS)

    Klein, A.; Marshalek, E.R.

    1991-01-01

    The concept of boson realization (or mapping) of Lie algebras appeared first in nuclear physics in 1962 as the idea of expanding bilinear forms in fermion creation and annihilation operators in Taylor series of boson operators, with the object of converting the study of nuclear vibrational motion into a problem of coupled oscillators. The physical situations of interest are quite diverse, depending, for instance, on whether excitations for fixed- or variable-particle number are being studied, on how total angular momentum is decomposed into orbital and spin parts, and on whether isotopic spin and other intrinsic degrees of freedom enter. As a consequence, all of the semisimple algebras other than the exceptional ones have proved to be of interest at one time or another, and all are studied in this review. Though the salient historical facts are presented in the introduction, in the body of the review the progression is (generally) from the simplest algebras to the more complex ones. With a sufficiently broad view of the physics requirements, the mathematical problem is the realization of an arbitrary representation of a Lie algebra in a subspace of a suitably chosen Hilbert space of bosons (Heisenberg-Weyl algebra). Indeed, if one includes the study of odd nuclei, one is forced to consider the mappings to spaces that are direct-product spaces of bosons and (quasi)fermions. Though all the methods that have been used for these problems are reviewed, emphasis is placed on a relatively new algebraic method that has emerged over the past decade. Many of the classic results are rederived, and some new results are obtained for odd systems

  7. Core-electron binding energies from self-consistent field molecular orbital theory using a mixture of all-electron real atoms and valence-electron model atoms

    International Nuclear Information System (INIS)

    Quinn, C.M.; Schwartz, M.E.

    1981-01-01

    The chemistry of large systems such as clusters may be readily investigated by valence-electron theories based on model potentials, but such an approach does not allow for the examination of core-electron binding energies which are commonly measured experimentally for such systems. Here we merge our previously developed Gaussian based valence-electron model potential theory with all-electron ab initio theory to allow for the calculation of core orbital binding energies when desired. For the atoms whose cores are to be examined, we use the real nuclear changes, all of the electrons, and the appropriate many-electron basis sets. For the rest of the system we use reduced nuclear charges, the Gaussian based model potentials, only the valence electrons, and appropriate valence-electron basis sets. Detailed results for neutral Al 2 are presented for the cases of all-electron, mixed real--model, and model--model SCF--MO calculations. Several different all-electron and valence electron calculations have been done to test the use of the model potential per se, as well as the effect of basis set choice. The results are in all cases in excellent agreement with one another. Based on these studies, a set of ''double-zeta'' valence and all-electron basis functions have been used for further SCF--MO studies on Al 3 , Al 4 , AlNO, and OAl 3 . For a variety of difference combinations of real and model atoms we find excellent agreement for relative total energies, orbital energies (both core and valence), and Mulliken atomic populations. Finally, direct core-hole-state ionic calculations are reported in detail for Al 2 and AlNO, and noted for Al 3 and Al 4 . Results for corresponding frozen-orbital energy differences, relaxed SCF--MO energy differences, and relaxation energies are in all cases in excellent agreement (never differing by more than 0.07 eV, usually by somewhat less). The study clearly demonstrates the accuracy of the mixed real--model theory

  8. Differential calculus on quantized simple Lie groups

    Energy Technology Data Exchange (ETDEWEB)

    Jurco, B. (Dept. of Optics, Palacky Univ., Olomouc (Czechoslovakia))

    1991-07-01

    Differential calculi, generalizations of Woronowicz's four-dimensional calculus on SU{sub q}(2), are introduced for quantized classical simple Lie groups in a constructive way. For this purpose, the approach of Faddeev and his collaborators to quantum groups was used. An equivalence of Woronowicz's enveloping algebra generated by the dual space to the left-invariant differential forms and the corresponding quantized universal enveloping algebra, is obtained for our differential calculi. Real forms for q {epsilon} R are also discussed. (orig.).

  9. Vector fields and nilpotent Lie algebras

    Science.gov (United States)

    Grayson, Matthew; Grossman, Robert

    1987-01-01

    An infinite-dimensional family of flows E is described with the property that the associated dynamical system: x(t) = E(x(t)), where x(0) is a member of the set R to the Nth power, is explicitly integrable in closed form. These flows E are of the form E = E1 + E2, where E1 and E2 are the generators of a nilpotent Lie algebra, which is either free, or satisfies some relations at a point. These flows can then be used to approximate the flows of more general types of dynamical systems.

  10. Bicovariant quantum algebras and quantum Lie algebras

    International Nuclear Information System (INIS)

    Schupp, P.; Watts, P.; Zumino, B.

    1993-01-01

    A bicovariant calculus of differential operators on a quantum group is constructed in a natural way, using invariant maps from Fun(G q ) to U q g, given by elements of the pure braid group. These operators - the 'reflection matrix' Y= triple bond L + SL - being a special case - generate algebras that linearly close under adjoint actions, i.e. they form generalized Lie algebras. We establish the connection between the Hopf algebra formulation of the calculus and a formulation in compact matrix form which is quite powerful for actual computations and as applications we find the quantum determinant and an orthogonality relation for Y in SO q (N). (orig.)

  11. Analytic factorization of Lie group representations

    DEFF Research Database (Denmark)

    Gimperlein, Heiko; Krötz, Bernhard; Lienau, Christoph

    2012-01-01

    For every moderate growth representation (p,E)(p,E) of a real Lie group G on a Fréchet space, we prove a factorization theorem of Dixmier–Malliavin type for the space of analytic vectors E¿E¿. There exists a natural algebra of superexponentially decreasing analytic functions A(G)A(G), such that E......¿=¿(A(G))E¿E¿=¿(A(G))E¿. As a corollary we obtain that E¿E¿ coincides with the space of analytic vectors for the Laplace–Beltrami operator on G....

  12. Photo-induced reactions from efficient molecular dynamics with electronic transitions using the FIREBALL local-orbital density functional theory formalism

    Czech Academy of Sciences Publication Activity Database

    Zobač, Vladimír; Lewis, J.P.; Abad, E.; Mendieta-Moreno, J.I.; Hapala, Prokop; Jelínek, Pavel; Ortega, J.

    2015-01-01

    Roč. 27, č. 17 (2015), s. 175002 ISSN 0953-8984 R&D Projects: GA ČR(CZ) GA14-02079S Institutional support: RVO:68378271 Keywords : non adiabatic molecular dynamics * DFT Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.209, year: 2015

  13. Introduction to quantized LIE groups and algebras

    International Nuclear Information System (INIS)

    Tjin, T.

    1992-01-01

    In this paper, the authors give a self-contained introduction to the theory of quantum groups according to Drinfeld, highlighting the formal aspects as well as the applications to the Yang-Baxter equation and representation theory. Introductions to Hopf algebras, Poisson structures and deformation quantization are also provided. After defining Poisson Lie groups the authors study their relation to Lie bialgebras and the classical Yang-Baxter equation. Then the authors explain in detail the concept of quantization for them. As an example the quantization of sl 2 is explicitly carried out. Next, the authors show how quantum groups are related to the Yang-Baxter equation and how they can be used to solve it. Using the quantum double construction, the authors explicitly construct the universal R matrix for the quantum sl 2 algebra. In the last section, the authors deduce all finite-dimensional irreducible representations for q a root of unity. The authors also give their tensor product decomposition (fusion rules), which is relevant to conformal field theory

  14. Linear Discriminant Analysis for the in Silico Discovery of Mechanism-Based Reversible Covalent Inhibitors of a Serine Protease: Application of Hydration Thermodynamics Analysis and Semi-empirical Molecular Orbital Calculation.

    Science.gov (United States)

    Masuda, Yosuke; Yoshida, Tomoki; Yamaotsu, Noriyuki; Hirono, Shuichi

    2018-01-01

    We recently reported that the Gibbs free energy of hydrolytic water molecules (ΔG wat ) in acyl-trypsin intermediates calculated by hydration thermodynamics analysis could be a useful metric for estimating the catalytic rate constants (k cat ) of mechanism-based reversible covalent inhibitors. For thorough evaluation, the proposed method was tested with an increased number of covalent ligands that have no corresponding crystal structures. After modeling acyl-trypsin intermediate structures using flexible molecular superposition, ΔG wat values were calculated according to the proposed method. The orbital energies of antibonding π* molecular orbitals (MOs) of carbonyl C=O in covalently modified catalytic serine (E orb ) were also calculated by semi-empirical MO calculations. Then, linear discriminant analysis (LDA) was performed to build a model that can discriminate covalent inhibitor candidates from substrate-like ligands using ΔG wat and E orb . The model was built using a training set (10 compounds) and then validated by a test set (4 compounds). As a result, the training set and test set ligands were perfectly discriminated by the model. Hydrolysis was slower when (1) the hydrolytic water molecule has lower ΔG wat ; (2) the covalent ligand presents higher E orb (higher reaction barrier). Results also showed that the entropic term of hydrolytic water molecule (-TΔS wat ) could be used for estimating k cat and for covalent inhibitor optimization; when the rotational freedom of the hydrolytic water molecule is limited, the chance for favorable interaction with the electrophilic acyl group would also be limited. The method proposed in this study would be useful for screening and optimizing the mechanism-based reversible covalent inhibitors.

  15. Orbital and Landing Operations at Near-Earth

    Science.gov (United States)

    Scheeres, D. J.

    1995-01-01

    Orbital and landing operations about near-Earth asteroids are different than classical orbital operations about large bodies. The major differences lie with the small mass of the asteroid, the lower orbital velocities, the larger Solar tide and radiation pressure perturbations, the irregular shape of the asteroid and the potential for non-uniform rotation of the asteroid. These differences change the nature of orbits about an asteroid to where it is often common to find trajectories that evolve from stable, near-circular orbits to crashing or escaping orbits in a matter of days. The understanding and control of such orbits is important if a human or robotic presence at asteroids is to be commonplace in the future.

  16. Uncertainty Principles on Two Step Nilpotent Lie Groups

    Indian Academy of Sciences (India)

    Abstract. We extend an uncertainty principle due to Cowling and Price to two step nilpotent Lie groups, which generalizes a classical theorem of Hardy. We also prove an analogue of Heisenberg inequality on two step nilpotent Lie groups.

  17. Group formalism of Lie transformations to time-fractional partial ...

    Indian Academy of Sciences (India)

    Lie symmetry analysis; Fractional partial differential equation; Riemann–Liouville fractional derivative ... science and engineering. It is known that while ... differential equations occurring in different areas of applied science [11,14]. The Lie ...

  18. Simple Lie groups without the approximation property

    DEFF Research Database (Denmark)

    Haagerup, Uffe; de Laat, Tim

    2013-01-01

    For a locally compact group G, let A(G) denote its Fourier algebra, and let M0A(G) denote the space of completely bounded Fourier multipliers on G. The group G is said to have the Approximation Property (AP) if the constant function 1 can be approximated by a net in A(G) in the weak-∗ topology...... on the space M0A(G). Recently, Lafforgue and de la Salle proved that SL(3,R) does not have the AP, implying the first example of an exact discrete group without it, namely, SL(3,Z). In this paper we prove that Sp(2,R) does not have the AP. It follows that all connected simple Lie groups with finite center...

  19. Construction of Difference Equations Using Lie Groups

    International Nuclear Information System (INIS)

    Axford, R.A.

    1998-01-01

    The theory of prolongations of the generators of groups of point transformations to the grid point values of dependent variables and grid spacings is developed and applied to the construction of group invariant numerical algorithms. The concepts of invariant difference operators and generalized discrete sources are introduced for the discretization of systems of inhomogeneous differential equations and shown to produce exact difference equations. Invariant numerical flux functions are constructed from the general solutions of first order partial differential equations that come out of the evaluation of the Lie derivatives of conservation forms of difference schemes. It is demonstrated that invariant numerical flux functions with invariant flux or slope limiters can be determined to yield high resolution difference schemes. The introduction of an invariant flux or slope limiter can be done so as not to break the symmetry properties of a numerical flux-function

  20. On Quantum Lie Nilpotency of Order 2

    Directory of Open Access Journals (Sweden)

    E. A. Kireeva

    2016-01-01

    Full Text Available The paper investigates the free algebras of varieties of associative algebras modulo identities of quantum Lie nilpotency of order 1 and 2. Let q be an invertible element of the ground field K (or of its extension. The element[x,y]q = xy-qyxof the free associative algebra is called a quantum commutator. We consider the algebras modulo identities                                                           [x,y]q = 0                                             (1and                                                      [[x,y]q ,z]q = 0.                                       (2It is natural to consider the aforementioned algebras as the quantum analogs of commutative algebras and algebras of Lie nilpotency of order 2. The free algebras of the varieties of associative algebras modulo the identity of Lie nilpotency of order 2, that is the identity[[x,y] ,z] =0,where [x,y]=xy-yx is a Lie commutator, are of great interest in the theory of algebras with polynomial identities, since it was proved by A.V.Grishin for algebras over fields of characteristic 2, and V.V.Shchigolev for algebras over fields of characteristic p>2, that these algebras contain non-finitely generated T-spaces.We prove in the paper that the algebras modulo identities (1 and (2 are nilpotent in the usual sense and calculate precisely the nilpotency order of these algebras. More precisely, we prove that the free algebra of the variety of associative algebras modulo identity (1 is nilpotent of order 2 if q ≠ ± 1, and nilpotent of order 3 if q = - 1 and the characteristic of K is not equal to 2. It is also proved that the free algebra of the variety of associative algebras modulo identity (2 is nilpotent of order 3 if q3 ≠ 1, q ≠ ± 1, nilpotent of order 4 if q3 = 1, q ≠ 1, and nilpotent of

  1. A generalization of the Lie derivative

    International Nuclear Information System (INIS)

    Dolan, P.

    1984-01-01

    If X=xisup(i)deltasub(i) and Y=etasup(i)deltasub(i) are vector fields then it is well-known that the Lie derivative Poundsub(X)Y equivalent to [X,Y] (xisup(s)deltasub(s) etasup(s)deltasub(s)xisup(i))deltasub(i) is also a vector field under general coordinate transformations. A generalization of this result, due to previous workers, allows a definition of Poundsub(F)G, where F,G are arbitrary contravariant tensor fields. The formulae are linear in the first partial derivatives of F and G. An application to the theory of Killing-Yano tensor fields on Riemannian manifolds is given. (author)

  2. O uso de implantes orbitários de polietileno granulado de ultra-alto peso molecular no reparo de cavidades anoftálmicas

    Directory of Open Access Journals (Sweden)

    João Edward Soranz Filho

    2012-08-01

    Full Text Available OBJETIVO: Alterações oculares, em especial a perda de volume nas cavidades evisceradas, promovem uma série de modificações ao paciente tanto funcional do órgão quanto psicológica e estética. Para tanto a procura de um material de baixo custo e com biocompatibilidade tem sido uma constante na literatura. Portanto, esse trabalho teve como objetivo testar experimentalmente implante de polietileno granulado de ultra-alto peso molecular, material de baixo custo, em órbitas de coelhos submetidos à evisceração cirúrgica em vários tempos experimentais, onde foram avaliados aspectos macroscópicos e microscópicose de toxicidade sistêmica do material. MÉTODOS: Para esse estudo foram utilizados coelhos Oryctolaguscuniculus submetidos à evisceração do globo ocular direito e posteriormente implantados com esfera de polietileno granulado de ultra-alto peso molecular e analisados por 15, 30, 90 e 180 dias pós-implante, com parâmetros macro, microscópios e bioquímicos. Os animais controles foram submetidos ao mesmo procedimento sem, entretanto a colocação do implante. RESULTADOS: Os resultados desse trabalho mostram que o material utilizado no implante de cavidade não apresenta alteração significativa nos parâmetros de peso e bioquímicos quando comparados ao grupo controle. O material implantado apresentou uma grande interação com o tecido do hospedeiro. CONCLUSÃO: Os resultados indicam que implante de polietileno granulado de alto peso molecular desenvolvido por uma indústria nacional tem alto potencial para se realizar testes em humanos.

  3. ERS orbit control

    Science.gov (United States)

    Rosengren, Mats

    1991-12-01

    The European remote sensing mission orbit control is addressed. For the commissioning phase, the orbit is defined by the following requirements: Sun synchronous, local time of descending node 10:30; three days repeat cycle with 43 orbital revolutions; overhead Venice tower (12.508206 deg east, 45.314222 deg north). The launch, maneuvers for the initial acquisition of the operational orbit, orbit maintenance maneuvers, evaluation of the orbit control, and the drift of the inclination are summarized.

  4. Biderivations of finite dimensional complex simple Lie algebras

    OpenAIRE

    Tang, Xiaomin

    2016-01-01

    In this paper, we prove that a biderivation of a finite dimensional complex simple Lie algebra without the restriction of skewsymmetric is inner. As an application, the biderivation of a general linear Lie algebra is presented. In particular, we find a class of a non-inner and non-skewsymmetric biderivations. Furthermore, we also get the forms of linear commuting maps on the finite dimensional complex simple Lie algebra or general linear Lie algebra.

  5. Lie symmetries and differential galois groups of linear equations

    NARCIS (Netherlands)

    Oudshoorn, W.R.; Put, M. van der

    2002-01-01

    For a linear ordinary differential equation the Lie algebra of its infinitesimal Lie symmetries is compared with its differential Galois group. For this purpose an algebraic formulation of Lie symmetries is developed. It turns out that there is no direct relation between the two above objects. In

  6. Exponentiation and deformations of Lie-admissible algebras

    International Nuclear Information System (INIS)

    Myung, H.C.

    1982-01-01

    The exponential function is defined for a finite-dimensional real power-associative algebra with unit element. The application of the exponential function is focused on the power-associative (p,q)-mutation of a real or complex associative algebra. Explicit formulas are computed for the (p,q)-mutation of the real envelope of the spin 1 algebra and the Lie algebra so(3) of the rotation group, in light of earlier investigations of the spin 1/2. A slight variant of the mutated exponential is interpreted as a continuous function of the Lie algebra into some isotope of the corresponding linear Lie group. The second part of this paper is concerned with the representation and deformation of a Lie-admissible algebra. The second cohomology group of a Lie-admissible algebra is introduced as a generalization of those of associative and Lie algebras in the Hochschild and Chevalley-Eilenberg theory. Some elementary theory of algebraic deformation of Lie-admissible algebras is discussed in view of generalization of that of associative and Lie algebras. Lie-admissible deformations are also suggested by the representation of Lie-admissible algebras. Some explicit examples of Lie-admissible deformation are given in terms of the (p,q)-mutation of associative deformation of an associative algebra. Finally, we discuss Lie-admissible deformations of order one

  7. Accurately Detecting Students' Lies regarding Relational Aggression by Correctional Instructions

    Science.gov (United States)

    Dickhauser, Oliver; Reinhard, Marc-Andre; Marksteiner, Tamara

    2012-01-01

    This study investigates the effect of correctional instructions when detecting lies about relational aggression. Based on models from the field of social psychology, we predict that correctional instruction will lead to a less pronounced lie bias and to more accurate lie detection. Seventy-five teachers received videotapes of students' true denial…

  8. Lie n-derivations on 7 -subspace lattice algebras

    Indian Academy of Sciences (India)

    all x ∈ K and all A ∈ Alg L. Based on this result, a complete characterization of linear n-Lie derivations on Alg L is obtained. Keywords. J -subspace lattice algebras; Lie derivations; Lie n-derivations; derivations. 2010 Mathematics Subject Classification. 47B47, 47L35. 1. Introduction. Let A be an algebra. Recall that a linear ...

  9. Dimension of the c-nilpotent multiplier of Lie algebras

    Indian Academy of Sciences (India)

    Abstract. The purpose of this paper is to derive some inequalities for dimension of the c-nilpotent multiplier of finite dimensional Lie algebras and their factor Lie algebras. We further obtain an inequality between dimensions of c-nilpotent multiplier of Lie algebra L and tensor product of a central ideal by its abelianized factor ...

  10. Quantum computational studies, spectroscopic (FT-IR, FT-Raman and UV-Vis) profiling, natural hybrid orbital and molecular docking analysis on 2,4 Dibromoaniline

    Science.gov (United States)

    Abraham, Christina Susan; Prasana, Johanan Christian; Muthu, S.; Rizwana B, Fathima; Raja, M.

    2018-05-01

    The research exploration will comprise of investigating the molecular structure, vibrational assignments, bonding and anti-bonding nature, nonlinear optical, electronic and thermodynamic nature of the molecule. The research is conducted at two levels: First level employs the spectroscopic techniques - FT-IR, FT-Raman and UV-Vis characterizing techniques; at second level the data attained experimentally is analyzed through theoretical methods using and Density Function Theories which involves the basic principle of solving the Schrodinger equation for many body systems. A comparison is drawn between the two levels and discussed. The probability of the title molecule being bio-active theoretically proved by the electrophilicity index leads to further property analyzes of the molecule. The target molecule is found to fit well with Centromere associated protein inhibitor using molecular docking techniques. Higher basis set 6-311++G(d,p) is used to attain results more concurrent to the experimental data. The results of the organic amine 2, 4 Dibromoaniline is analyzed and discussed.

  11. APMO: UN PROGRAMA COMPUTACIONAL PARA EL ESTUDIO DE EFECTOS CUÁNTICOS NUCLEARES MEDIANTE LA TEORÍA DEL ORBITAL MOLECULAR ELECTRÓNICO Y NO ELECTRÓNICO.

    Directory of Open Access Journals (Sweden)

    Sergio González

    2009-04-01

    Full Text Available Con el fin de estudiar teóricamente fenómenos en donde los núcleos atómicos presentan comportamiento cuántico, hemos desarrollado el paquete computacional APMO (Any-Particle Molecular Orbital. Este implementa el método de orbitales moleculares nucleares y electrónicos (OMNE a un nivel de teoría Hartree-Fock (HF, en el que tanto núcleos como electrones se representan como funciones de onda.Para comprobar la correcta implementación del método, se realizaron  cálculos de estructura electrónica regular y núcleo-electrónica de las moléculas H2 y LiH. Las componentes de energía calculadas siguen las  tendencias y están en el mismo orden de magnitud de cálculos similares reportados en la literatura.A diferencia de otros paquetes que implementan el método OMNE, el nuestro fué diseñado para estudiar sistemas con cualquier número de especies cuánticas. 

  12. Polygraph lie detection on real events in a laboratory setting.

    Science.gov (United States)

    Bradley, M T; Cullen, M C

    1993-06-01

    This laboratory study dealt with real-life intense emotional events. Subjects generated embarrassing stories from their experience, then submitted to polygraph testing and, by lying, denied their stories and, by telling the truth, denied a randomly assigned story. Money was given as an incentive to be judged innocent on each story. An interrogator, blind to the stories, used Control Question Tests and found subjects more deceptive when lying than when truthful. Stories interacted with order such that lying on the second story was more easily detected than lying on the first. Embarrassing stories provide an alternative to the use of mock crimes to study lie detection in the laboratory.

  13. Enveloping algebras of Lie groups with descrete series

    International Nuclear Information System (INIS)

    Nguyen huu Anh; Vuong manh Son

    1990-09-01

    In this article we shall prove that the enveloping algebra of the Lie algebra of some unimodular Lie group having discrete series, when localized at some element of the center, is isomorphic to the tensor product of a Weyl algebra over the ring of Laurent polynomials of one variable and the enveloping algebra of some reductive Lie algebra. In particular, it will be proved that the Lie algebra of a unimodular solvable Lie group having discrete series satisfies the Gelfand-Kirillov conjecture. (author). 6 refs

  14. Internally connected graphs and the Kashiwara-Vergne Lie algebra

    OpenAIRE

    Felder, Matteo

    2016-01-01

    It is conjectured that the Kashiwara-Vergne Lie algebra $\\widehat{\\mathfrak{krv}}_2$ is isomorphic to the direct sum of the Grothendieck-Teichm\\"uller Lie algebra $\\mathfrak{grt}_1$ and a one-dimensional Lie algebra. In this paper, we use the graph complex of internally connected graphs to define a nested sequence of Lie subalgebras of $\\widehat{\\mathfrak{krv}}_2$ whose intersection is $\\mathfrak{grt}_1$, thus giving a way to interpolate between these two Lie algebras.

  15. BTZ black hole from Poisson–Lie T-dualizable sigma models with spectators

    Directory of Open Access Journals (Sweden)

    A. Eghbali

    2017-09-01

    Full Text Available The non-Abelian T-dualization of the BTZ black hole is discussed in detail by using the Poisson–Lie T-duality in the presence of spectators. We explicitly construct a dual pair of sigma models related by Poisson–Lie symmetry. The original model is built on a 2+1-dimensional manifold M≈O×G, where G as a two-dimensional real non-Abelian Lie group acts freely on M, while O is the orbit of G in M. The findings of our study show that the original model indeed is canonically equivalent to the SL(2,R Wess–Zumino–Witten (WZW model for a given value of the background parameters. Moreover, by a convenient coordinate transformation we show that this model describes a string propagating in a spacetime with the BTZ black hole metric in such a way that a new family of the solutions to low energy string theory with the BTZ black hole vacuum metric, constant dilaton field and a new torsion potential is found. The dual model is built on a 2+1-dimensional target manifold M˜ with two-dimensional real Abelian Lie group G˜ acting freely on it. We further show that the dual model yields a three-dimensional charged black string for which the mass M and axion charge Q per unit length are calculated. After that, the structure and asymptotic nature of the dual space–time including the horizon and singularity are determined.

  16. Pro-Lie Groups: A Survey with Open Problems

    Directory of Open Access Journals (Sweden)

    Karl H. Hofmann

    2015-07-01

    Full Text Available A topological group is called a pro-Lie group if it is isomorphic to a closed subgroup of a product of finite-dimensional real Lie groups. This class of groups is closed under the formation of arbitrary products and closed subgroups and forms a complete category. It includes each finite-dimensional Lie group, each locally-compact group that has a compact quotient group modulo its identity component and, thus, in particular, each compact and each connected locally-compact group; it also includes all locally-compact Abelian groups. This paper provides an overview of the structure theory and the Lie theory of pro-Lie groups, including results more recent than those in the authors’ reference book on pro-Lie groups. Significantly, it also includes a review of the recent insight that weakly-complete unital algebras provide a natural habitat for both pro-Lie algebras and pro-Lie groups, indeed for the exponential function that links the two. (A topological vector space is weakly complete if it is isomorphic to a power RX of an arbitrary set of copies of R. This class of real vector spaces is at the basis of the Lie theory of pro-Lie groups. The article also lists 12 open questions connected to pro-Lie groups.

  17. A Wide Band Gap Polymer with a Deep Highest Occupied Molecular Orbital Level Enables 14.2% Efficiency in Polymer Solar Cells.

    Science.gov (United States)

    Li, Sunsun; Ye, Long; Zhao, Wenchao; Yan, Hongping; Yang, Bei; Liu, Delong; Li, Wanning; Ade, Harald; Hou, Jianhui

    2018-05-21

    To simultaneously achieve low photon energy loss ( E loss ) and broad spectral response, the molecular design of the wide band gap (WBG) donor polymer with a deep HOMO level is of critical importance in fullerene-free polymer solar cells (PSCs). Herein, we developed a new benzodithiophene unit, i.e., DTBDT-EF, and conducted systematic investigations on a WBG DTBDT-EF-based donor polymer, namely, PDTB-EF-T. Due to the synergistic electron-withdrawing effect of the fluorine atom and ester group, PDTB-EF-T exhibits a higher oxidation potential, i.e., a deeper HOMO level (ca. -5.5 eV) than most well-known donor polymers. Hence, a high open-circuit voltage of 0.90 V was obtained when paired with a fluorinated small molecule acceptor (IT-4F), corresponding to a low E loss of 0.62 eV. Furthermore, side-chain engineering demonstrated that subtle side-chain modulation of the ester greatly influences the aggregation effects and molecular packing of polymer PDTB-EF-T. With the benefits of the stronger interchain π-π interaction, the improved ordering structure, and thus the highest hole mobility, the most symmetric charge transport and reduced recombination are achieved for the linear decyl-substituted PDTB-EF-T (P2)-based PSCs, leading to the highest short-circuit current density and fill factor (FF). Due to the high Flory-Huggins interaction parameter (χ), surface-directed phase separation occurs in the P2:IT-4F blend, which is supported by X-ray photoemission spectroscopy results and cross-sectional transmission electron microscope images. By taking advantage of the vertical phase distribution of the P2:IT-4F blend, a high power conversion efficiency (PCE) of 14.2% with an outstanding FF of 0.76 was recorded for inverted devices. These results demonstrate the great potential of the DTBDT-EF unit for future organic photovoltaic applications.

  18. CONGENITAL ORBITAL TERATOMA

    African Journals Online (AJOL)

    was done without contrast and 3mm/5mm/10mm slices were obtained to cover the orbit, skull base and brain. The findings included a soft tissue mass arising from the orbit. The left eye ball was extra orbital. There was no defect .... love's Short Practice of Surgery. 7 Edition,. Levis London, 1997; 45-64. 2. Orbital tumor Part 1, ...

  19. Devious Lies: Adventures in Freelance Science Outreach

    Science.gov (United States)

    Fatland, D. R.

    2003-12-01

    Observations are given from two freelance science outreach projects undertaken by the author: Tutoring at-risk secondary students and teaching astronomy to 5th-7th graders in a camp retreat environment. Two recurring thematic challenges in these experiences are considered: First the 'Misperception Problem', the institutionalized chasm between the process of doing science and K-12 science education (wherein science is often portrayed as something distant and inaccessible, while ironically children are necessarily excellent scientists). And second the 'Engagement Problem', engaging a student's attention and energy by matching teaching material and--more importantly--teaching techniques to the student's state of development. The objective of this work is twofold: To learn how to address these two challenges and to empower the students in a manner independent of the scientific content of any particular subject. An underlying hypothesis is that confidence to problem solve (a desirable life-skill) can be made more accessible through a combination of problem solving by the student and seeing how others have solved seemingly impossible problems. This hypothesis (or agenda) compels an emphasis on critical thinking and raises the dilemma of reconciling non-directed teaching with very pointed conclusions about the verity of pseudo-science and ideas prevalent about science in popular culture. An interesting pedagogical found-object in this regard is the useful 'devious lie' which can encourage a student to question the assumption that the teacher (and by extension any professed expert) has the right answers.

  20. Quantum integrable systems related to lie algebras

    International Nuclear Information System (INIS)

    Olshanetsky, M.A.; Perelomov, A.M.

    1983-01-01

    Some quantum integrable finite-dimensional systems related to Lie algebras are considered. This review continues the previous review of the same authors (1981) devoted to the classical aspects of these systems. The dynamics of some of these systems is closely related to free motion in symmetric spaces. Using this connection with the theory of symmetric spaces some results such as the forms of spectra, wave functions, S-matrices, quantum integrals of motion are derived. In specific cases the considered systems describe the one-dimensional n-body systems interacting pairwise via potentials g 2 v(q) of the following 5 types: vsub(I)(q)=q - 2 , vsub(II)(q)=sinh - 2 q, vsub(III)(q)=sin - 2 q, vsub(IV)(q)=P(q), vsub(V)(q)=q - 2 +#betta# 2 q 2 . Here P(q) is the Weierstrass function, so that the first three cases are merely subcases on the fourth. The system characterized by the Toda nearest-neighbour potential exp(qsub(j)-qsub(j+1)) is moreover considered. This review presents from a general and universal point of view results obtained mainly over the past fifteen years. Besides, it contains some new results both of physical and mathematical interest. (orig.)

  1. Moving Picture, Lying Image: Unreliable Cinematic Narratives

    Directory of Open Access Journals (Sweden)

    Csönge Tamás

    2015-08-01

    Full Text Available By coining the term “unreliable narrator” Wayne Booth hypothesized another agent in his model besides the author, the implicit author, to explain the double coding of narratives where a distorted view of reality and the exposure of this distortion are presented simultaneously. The article deals with the applicability of the concept in visual narratives. Since unreliability is traditionally considered to be intertwined with first person narratives, it works through subjective mediators. According to scholarly literature on the subject, the narrator has to be strongly characterized, or in other words, anthropomorphized. In the case of film, the main problem is that the narrator is either missing or the narration cannot be attributed entirely to them. There is a medial rupture where the apparatus mediates the story instead of a character’s oral or written discourse. The present paper focuses on some important but overlooked questions about the nature of cinematic storytelling through a re-examination of |the lying flashback in Alfred Hitchcock's Stage Fright. Can a character-narrator control the images the viewer sees? How can the filmic image still be unreliable without having an anthropomorphic narrator? How useful is the term focalization when we are dealing with embedded character-narratives in film?

  2. Radiovolumetry of the orbit

    International Nuclear Information System (INIS)

    Abujamra, S.

    1983-01-01

    The authors present a method called ''Radiovolumetry of the orbit'' that permits the evaluation of the orbital volume from anteroposterior skull X-Rays (CALDWELL 30 0 position). The research was based in the determination of the orbital volume with lead spheres, in 1010 orbits of 505 dry skulls of Anatomy Museums. After the dry skulls was X-rayed six frontal orbital diameters were made, with care to correct the radiographic amplification. PEARSON correlation coeficient test was applied between the mean orbital diameter and the orbital volume. The result was r = 0,8 with P [pt

  3. Application of the fragment molecular orbital method analysis to fragment-based drug discovery of BET (bromodomain and extra-terminal proteins) inhibitors.

    Science.gov (United States)

    Ozawa, Motoyasu; Ozawa, Tomonaga; Ueda, Kazuyoshi

    2017-06-01

    The molecular interactions of inhibitors of bromodomains (BRDs) were investigated. BRDs are protein interaction modules that recognizing ε-N-acetyl-lysine (εAc-Lys) motifs found in histone tails and are promising protein-protein interaction (PPI) targets. First, we analyzed a peptide ligand containing εAc-Lys to evaluate native PPIs. We then analyzed tetrahydroquinazoline-6-yl-benzensulfonamide derivatives found by fragment-based drug design (FBDD) and examined their interactions with the protein compared with the peptide ligand in terms of the inter-fragment interaction energy. In addition, we analyzed benzodiazepine derivatives that are high-affinity ligands for BRDs and examined differences in the CH/π interactions of the amino acid residues. We further surveyed changes in the charges of the amino acid residues among individual ligands, performed pair interaction energy decomposition analysis and estimated the water profile within the ligand binding site. Thus, useful insights for drug design were provided. Through these analyses and considerations, we show that the FMO method is a useful drug design tool to evaluate the process of FBDD and to explore PPI inhibitors. Copyright © 2017 Elsevier Inc. All rights reserved.

  4. Ab initio molecular orbital studies of the vibrational spectra of the van der Waals complexes of boron trifluoride with the noble gases.

    Science.gov (United States)

    Ford, Thomas A

    2005-05-01

    The molecular structures, interaction energies, charge transfer properties and vibrational spectra of the van der Waals complexes formed between boron trifluoride and the noble gases neon, argon, krypton and xenon have been computed using second and fourth order Møller-Plesset perturbation theory and the Los Alamos National Laboratory LANL2DZ basis set. The complexes are all symmetric tops, with the noble gas atom acting as a sigma electron donor along the C3 axis of the BF3 molecule. The interaction energies are all vanishingly small, and the amount of charge transferred in each case is of the order of 0.01e. The directions of the wavenumber shifts of the symmetric bending (nu2) and antisymmetric stretching (nu3) modes of the BF3 fragment confirm those determined experimentally, and the shifts are shown to correlate well with the polarizability of the noble gas atom and the inverse sixth power of the intermonomer separation. The nu2 mode is substantially more sensitive to complexation than the nu3 vibration.

  5. White Lies in Hand: Are Other-Oriented Lies Modified by Hand Gestures? Possibly Not

    Directory of Open Access Journals (Sweden)

    Katarzyna Cantarero

    2017-06-01

    Full Text Available Previous studies have shown that the hand-over-heart gesture is related to being more honest as opposed to using self-centered dishonesty. We assumed that the hand-over-heart gesture would also relate to other-oriented dishonesty, though the latter differs highly from self-centered lying. In Study 1 (N = 79, we showed that performing a hand-over-heart gesture diminished the tendency to use other-oriented white lies and that the fingers crossed behind one’s back gesture was not related to higher dishonesty. We then pre-registered and conducted Study 2 (N = 88, which was designed following higher methodological standards than Study 1. Contrary, to the findings of Study 1, we found that using the hand-over-heart gesture did not result in refraining from using other-oriented white lies. We discuss the findings of this failed replication indicating the importance of strict methodological guidelines in conducting research and also reflect on relatively small effect sizes related to some findings in embodied cognition.

  6. White Lies in Hand: Are Other-Oriented Lies Modified by Hand Gestures? Possibly Not.

    Science.gov (United States)

    Cantarero, Katarzyna; Parzuchowski, Michal; Dukala, Karolina

    2017-01-01

    Previous studies have shown that the hand-over-heart gesture is related to being more honest as opposed to using self-centered dishonesty. We assumed that the hand-over-heart gesture would also relate to other-oriented dishonesty, though the latter differs highly from self-centered lying. In Study 1 ( N = 79), we showed that performing a hand-over-heart gesture diminished the tendency to use other-oriented white lies and that the fingers crossed behind one's back gesture was not related to higher dishonesty. We then pre-registered and conducted Study 2 ( N = 88), which was designed following higher methodological standards than Study 1. Contrary, to the findings of Study 1, we found that using the hand-over-heart gesture did not result in refraining from using other-oriented white lies. We discuss the findings of this failed replication indicating the importance of strict methodological guidelines in conducting research and also reflect on relatively small effect sizes related to some findings in embodied cognition.

  7. Coadjoint orbits and conformal field theory

    International Nuclear Information System (INIS)

    Taylor, W. IV.

    1993-08-01

    This thesis is primarily a study of certain aspects of the geometric and algebraic structure of coadjoint orbit representations of infinite-dimensional Lie groups. The goal of this work is to use coadjoint orbit representations to construct conformal field theories, in a fashion analogous to the free-field constructions of conformal field theories. The new results which are presented in this thesis are as follows: First, an explicit set of formulae are derived giving an algebraic realization of coadjoint orbit representations in terms of differential operators acting on a polynomial Fock space. These representations are equivalent to dual Verma module representations. Next, intertwiners are explicitly constructed which allow the construction of resolutions for irreducible representations using these Fock space realizations. Finally, vertex operators between these irreducible representations are explicitly constructed as chain maps between the resolutions; these vertex operators allow the construction of rational conformal field theories according to an algebraic prescription

  8. Molecular Orbital and Density Functional Study of the Formation, Charge Transfer, Bonding and the Conformational Isomerism of the Boron Trifluoride (BF3 and Ammonia (NH3 Donor-Acceptor Complex

    Directory of Open Access Journals (Sweden)

    Dulal C. Ghosh

    2004-09-01

    Full Text Available The formation of the F3B–NH3 supermolecule by chemical interaction of its fragment parts, BF3 and NH3, and the dynamics of internal rotation about the ‘B–N’ bond have been studied in terms of parameters provided by the molecular orbital and density functional theories. It is found that the pairs of frontier orbitals of the interacting fragments have matching symmetry and are involved in the charge transfer interaction. The donation process stems from the HOMO of the donor into the LUMO of the acceptor and simultaneously, back donation stems from the HOMO of acceptor into the LUMO of the donor. The density functional computation of chemical activation in the donor and acceptor fragments, associated with the physical process of structural reorganization just prior to the event of chemical reaction, indicates that BF3 becomes more acidic and NH3 becomes more basic, compared to their separate equilibrium states. Theoretically it is observed that the chemical reaction event of the formation of the supermolecule from its fragment parts is in accordance with the chemical potential equalization principle of the density functional theory and the electronegativity equalization principle of Sanderson. The energetics of the chemical reaction, the magnitude of the net charge transfer and the energy of the newly formed bond are quite consistent, both internally and with the principle of maximum hardness, PMH. The dynamics of the internal rotation of one part with respect to the other part of the supermolecule about the ‘B–N’ bond mimics the pattern of the conformational isomerism of the isostructural ethane molecule. It is also observed that the dynamics and evolution of molecular conformations as a function of dihedral angles is also in accordance with the principle of maximum hardness, PMH. Quite consistent with spectroscopic predictions, the height of the molecule

  9. Lying to patients with dementia: Attitudes versus behaviours in nurses.

    Science.gov (United States)

    Cantone, Daniela; Attena, Francesco; Cerrone, Sabrina; Fabozzi, Antonio; Rossiello, Riccardo; Spagnoli, Laura; Pelullo, Concetta Paola

    2017-01-01

    Using lies, in dementia care, reveals a common practice far beyond the diagnosis and prognosis, extending to the entire care process. In this article, we report results about the attitude and the behaviour of nurses towards the use of lies to patients with dementia. An epidemiological cross-sectional study was conducted between September 2016 and February 2017 in 12 elderly residential facilities and in the geriatric, psychiatric and neurological wards of six specialised hospitals of Italy's Campania Region. In all, 106 nurses compiled an attitude questionnaire (A) where the main question was 'Do you think it is ethically acceptable to use lies to patients with dementia?', instead 106 nurses compiled a behaviour questionnaire (B), where the main question was 'Have you ever used lies to patients with dementia?' Ethical considerations: Using lies in dementia care, although topic ethically still controversial, reveals a common practice far beyond the diagnosis and prognosis, extending to the entire care process. Only a small percentage of the interviewed nurses stated that they never used lies/that it is never acceptable to use lies (behaviour 10.4% and attitude 12.3%; p = 0.66). The situation in which nurses were more oriented to use lies was 'to prevent or reduce aggressive behaviors'. Indeed, only the 6.7% in the attitude group and 3.8% in the behaviour group were against using lies. On the contrary, the case in which the nurses were less oriented to use lies was 'to avoid wasting time giving explanations', in this situation were against using lies the 51.0% of the behaviour group and the 44.6% of the attitude group. Our results, according to other studies, support the hypothesis of a low propensity of nurses to ethical reflection about use of lies. In our country, the implementation of guidelines about a correct use of lie in the relationship between health operators and patients would be desirable.

  10. Renormalization group flows and continual Lie algebras

    International Nuclear Information System (INIS)

    Bakas, Ioannis

    2003-01-01

    We study the renormalization group flows of two-dimensional metrics in sigma models using the one-loop beta functions, and demonstrate that they provide a continual analogue of the Toda field equations in conformally flat coordinates. In this algebraic setting, the logarithm of the world-sheet length scale, t, is interpreted as Dynkin parameter on the root system of a novel continual Lie algebra, denoted by (d/dt;1), with anti-symmetric Cartan kernel K(t,t') = δ'(t-t'); as such, it coincides with the Cartan matrix of the superalgebra sl(N vertical bar N+1) in the large-N limit. The resulting Toda field equation is a non-linear generalization of the heat equation, which is integrable in target space and shares the same dissipative properties in time, t. We provide the general solution of the renormalization group flows in terms of free fields, via Baecklund transformations, and present some simple examples that illustrate the validity of their formal power series expansion in terms of algebraic data. We study in detail the sausage model that arises as geometric deformation of the O(3) sigma model, and give a new interpretation to its ultra-violet limit by gluing together two copies of Witten's two-dimensional black hole in the asymptotic region. We also provide some new solutions that describe the renormalization group flow of negatively curved spaces in different patches, which look like a cane in the infra-red region. Finally, we revisit the transition of a flat cone C/Z n to the plane, as another special solution, and note that tachyon condensation in closed string theory exhibits a hidden relation to the infinite dimensional algebra (d/dt;1) in the regime of gravity. Its exponential growth holds the key for the construction of conserved currents and their systematic interpretation in string theory, but they still remain unknown. (author)

  11. Lie-deformed quantum Minkowski spaces from twists: Hopf-algebraic versus Hopf-algebroid approach

    Science.gov (United States)

    Lukierski, Jerzy; Meljanac, Daniel; Meljanac, Stjepan; Pikutić, Danijel; Woronowicz, Mariusz

    2018-02-01

    We consider new Abelian twists of Poincare algebra describing nonsymmetric generalization of the ones given in [1], which lead to the class of Lie-deformed quantum Minkowski spaces. We apply corresponding twist quantization in two ways: as generating quantum Poincare-Hopf algebra providing quantum Poincare symmetries, and by considering the quantization which provides Hopf algebroid describing class of quantum relativistic phase spaces with built-in quantum Poincare covariance. If we assume that Lorentz generators are orbital i.e. do not describe spin degrees of freedom, one can embed the considered generalized phase spaces into the ones describing the quantum-deformed Heisenberg algebras.

  12. Spectroscopic (FT-IR, FT-Raman, and UV-visible) and quantum chemical studies on molecular geometry, Frontier molecular orbitals, NBO, NLO and thermodynamic properties of 1-acetylindole.

    Science.gov (United States)

    Shukla, Vikas K; Al-Abdullah, Ebtehal S; El-Emam, Ali A; Sachan, Alok K; Pathak, Shilendra K; Kumar, Amarendra; Prasad, Onkar; Bishnoi, Abha; Sinha, Leena

    2014-12-10

    Quantum chemical calculations of ground state energy, geometrical structure and vibrational wavenumbers of 1-acetylindole were carried out using density functional (DFT/B3LYP) method with 6-311++G(d,p) basis set. The FT-IR and FT-Raman spectra were recorded in the condensed state. The fundamental vibrational wavenumbers were calculated and a good correlation between experimental and scaled calculated wavenumbers has been accomplished. Electric dipole moment, polarizability and first static hyperpolarizability values of 1-acetylindole have been calculated at the same level of theory and basis set. The results show that the 1-acetylindole molecule possesses nonlinear optical (NLO) behavior with non-zero values. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. UV-Visible spectrum of the molecule was recorded in the region 200-500nm and the electronic properties like HOMO and LUMO energies and composition were obtained using TD-DFT method. The calculated energies and oscillator strengths are in good correspondence with the experimental data. The thermodynamic properties of the compound under investigation were calculated at different temperatures. Copyright © 2014 Elsevier B.V. All rights reserved.

  13. Lie transforms and their use in Hamiltonian perturbation theory

    International Nuclear Information System (INIS)

    Cary, J.R.

    1978-06-01

    A review is presented of the theory of Lie transforms as applied to Hamiltonian systems. We begin by presenting some general background on the Hamiltonian formalism and by introducing the operator notation for canonical transformations. We then derive the general theory of Lie transforms. We derive the formula for the new Hamiltonian when one uses a Lie transform to effect a canonical transformation, and we use Lie transforms to prove a very general version of Noether's theorem, or the symmetry-equals-invariant theorem. Next we use the general Lie transform theory to derive Deprit's perturbation theory. We illustrate this perturbation theory by application to two well-known problems in classical mechanics. Finally we present a chapter on conventions. There are many ways to develop Lie transforms. The last chapter explains the reasons for the choices made here

  14. Lie-Hamilton systems on curved spaces: a geometrical approach

    Science.gov (United States)

    Herranz, Francisco J.; de Lucas, Javier; Tobolski, Mariusz

    2017-12-01

    A Lie-Hamilton system is a nonautonomous system of first-order ordinary differential equations describing the integral curves of a t-dependent vector field taking values in a finite-dimensional Lie algebra, a Vessiot-Guldberg Lie algebra, of Hamiltonian vector fields relative to a Poisson structure. Its general solution can be written as an autonomous function, the superposition rule, of a generic finite family of particular solutions and a set of constants. We pioneer the study of Lie-Hamilton systems on Riemannian spaces (sphere, Euclidean and hyperbolic plane), pseudo-Riemannian spaces (anti-de Sitter, de Sitter, and Minkowski spacetimes) as well as on semi-Riemannian spaces (Newtonian spacetimes). Their corresponding constants of motion and superposition rules are obtained explicitly in a geometric way. This work extends the (graded) contraction of Lie algebras to a contraction procedure for Lie algebras of vector fields, Hamiltonian functions, and related symplectic structures, invariants, and superposition rules.

  15. Spin--orbit configuration-interaction study of valence and Rydberg states of LiBe

    International Nuclear Information System (INIS)

    Marino, M.M.; Ermler, W.C.; Kern, C.W.; Bondybey, V.E.

    1992-01-01

    Ab initio spin--orbit full configuration-interaction calculations in the context of relativistic effective core potentials are reported for the weakly bound metal dimer LiBe, a three-valence-electron system. The effects of basis set on the energies of valence and Rydberg states of the cluster are discussed, as are the effects of configuration space selection on the energy of the latter states. Results at the dissociative limit are compared to the experimental atomic spectra. Potential-energy curves and spectroscopic constants are presented for the ground state and fourteen excited states, which includes the Li and Be 2p valence states, the Li 3s, 3p, 3d, and 4s Rydberg states, as well as three low-lying states of the molecular cation

  16. A full-configuration-interaction nuclear orbital approach and application for small doped He clusters

    Energy Technology Data Exchange (ETDEWEB)

    Lara-Castells, M. P. de, E-mail: delara@iff.csic.es; Aguirre, N. F., E-mail: delara@iff.csic.es; Delgado-Barrio, G., E-mail: delara@iff.csic.es; Villarreal, P., E-mail: delara@iff.csic.es [Instituto de Física Fundamental (CSIC), Serrano 123, 28006 Madrid (Spain); Mitrushchenkov, A. O. [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France)

    2015-01-22

    An efficient full-configuration-interaction 'nuclear orbital' treatment was developed as a benchmark quantum-chemistry-like method to calculate, ground and excited, fermionic 'solvent' wave-functions and applied to {sup 3}He{sub N} clusters with atomic or molecular impurities [J. Chem. Phys. (Communication) 125, 221101 (2006)]. The main difficulty in handling doped {sup 3}He{sub N} clusters lies in the Fermi-Dirac nuclear statistics, the wide amplitudes of the He-dopant and He-He motions, and the hard-core He-He interaction at short distances. This paper overviews the theoretical approach and its recent applications to energetic, structural and spectroscopic aspects of different dopant-{sup 3}He{sub N} clusters. Preliminary results by using the latest version of the FCI-NO computational implementation, to bosonic Cl{sub 2}(X)-({sup 4}He){sub N} clusters, are also shown.

  17. Wess-Zumino-Novikov-Witten models based on Lie superalgebras

    International Nuclear Information System (INIS)

    Mohammedi, N.

    1994-04-01

    The affine current algebra for Lie superalgebras is examined. The bilinear invariant forms of the Lie superalgebra can be either degenerate or non-degenerate. We give the conditions for a Virasoro construction, in which the currents are primary fields of weight one, to exist. In certain cases, the Virasoro central charge is an integer equal to the super dimension of the group supermanifold. A Wess-Zumino-Novikov-Witten action based on these Lie superalgebras is also found. (orig.)

  18. New type of bonding formed from an overlap between pi aromatic and pi C=O molecular orbitals stabilizes the coexistence in one molecule of the ionic and neutral meso-ionic forms of imidazopyridine.

    Science.gov (United States)

    Hoffmann, Marcin; Plutecka, Agnieszka; Rychlewska, Urszula; Kucybala, Zdzislaw; Paczkowski, Jerzy; Pyszka, Ilona

    2005-05-26

    New bis(imidazo)pyridine dye has been synthesized and tested as a potential photoinitaitor for free-radical polymerization induced with the visible emission of an argon ion laser. The X-ray analysis based on data collected at 170 and 130 K, as well as density functional theory (DFT) calculations, revealed the presence of two different forms of imidazopyridine rings within the same molecule. These two forms of the same moiety had not only different geometries but different electronic structures as well. One of the imidazopyridine rings was in the ionic form, while the other was in the meso-ionic form. DFT calculations provided an explanation for such an observed phenomena. The averaging of ionic and meso-ionic forms of imidazopyridine rings within the same molecule is hindered because of an attractive interaction between them. Analysis of electronic density revealed that, indeed, a new type of bonding is formed as the result of an overlap between pi aromatic and pi C=O molecular orbitals. This bonding, like the hydrogen bond, is primarily of electrostatic character, and its energy was estimated at 3.5 kcal/mol.

  19. Effects of spin orbital coupling on atomic and electronic structures in Al{sub 2}Cu and Al{sub 2}Au crystal and liquid phases via ab initio molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Y. [International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Lu, Y.H., E-mail: luyh@zju.edu.cn [International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Wang, X.D.; Cao, Q.P. [International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Zhang, D.X. [State Key Laboratory of Modern Optical Instrumentation, Zhejiang University, Hangzhou 310027 (China); Jiang, J.Z., E-mail: jiangjz@zju.edu.cn [International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China)

    2014-11-15

    Highlights: • The SOC effect affects the cohesion energy of crystal phase. • The effect of SOC was reduced due to random local atomic structures in liquids. • The local geometrical structures also affect the melting points. • Both SOC effect and local atomic structures are important for melting point difference. - Abstract: The origin of different melting points between Al{sub 2}Cu and Al{sub 2}Au has been studied using ab initio molecular dynamics simulations. Cohesive energy, electronic structures and structure information of both crystal and liquid phases have been analyzed. It is found that spin orbital coupling (SOC) plays an important role on the cohesive energy of crystal phase, consistent with the different melting points of these two alloys. Whereas, it seems that SOC has no effect on the formation energy and structure of liquid phase. Possible mechanism of reduced SOC effect at liquid phase is proposed. Our results are helpful to understand the glass formation ability difference between Al{sub 2}Cu and Al{sub 2}Au.

  20. Characterisation of Maillard reaction products derived from LEKFD--a pentapeptide found in β-lactoglobulin sequence, glycated with glucose--by tandem mass spectrometry, molecular orbital calculations and gel filtration chromatography coupled with continuous photodiode array.

    Science.gov (United States)

    Yamaguchi, Keiko; Homma, Takeshi; Nomi, Yuri; Otsuka, Yuzuru

    2014-02-15

    Maillard reaction peptides (MRPs) contribute to taste, aroma, colour, texture and biological activity. However, peptide degradation or the cross-linking of MRPs in the Maillard reaction has not been investigated clearly. A peptide of LEKFD, a part of β-lactoglobulin, was heated at 110 °C for 24h with glucose and the reaction products were analysed by HPLC with ODS, ESI-MS, ESI-MS/MS and HPLC with gel-filtration column and DAD detector. In the HPLC fractions, an imminium ion of LEK*FD, a pyrylium ion or a hydroxymethyl furylium ion of LEK*FD, and KFD and EK were detected by ESI-MS. Therefore, those products may be produced by the Maillard reaction. The molecular orbital of glycated LEKFD at the lysine epsilon-amino residue with Schiff base form was calculated by MOPAC. HPLC with gel-filtration column showed cross-linking and degradation of peptides. Copyright © 2013 Elsevier Ltd. All rights reserved.

  1. Low-dimensional filiform Lie algebras over finite fields

    OpenAIRE

    Falcón Ganfornina, Óscar Jesús; Núñez Valdés, Juan; Pacheco Martínez, Ana María; Villar Liñán, María Trinidad; Vasek, Vladimir (Coordinador); Shmaliy, Yuriy S. (Coordinador); Trcek, Denis (Coordinador); Kobayashi, Nobuhiko P. (Coordinador); Choras, Ryszard S. (Coordinador); Klos, Zbigniew (Coordinador)

    2011-01-01

    In this paper we use some objects of Graph Theory to classify low-dimensional filiform Lie algebras over finite fields. The idea lies in the representation of each Lie algebra by a certain type of graphs. Then, some properties on Graph Theory make easier to classify the algebras. As results, which can be applied in several branches of Physics or Engineering, for instance, we find out that there exist, up to isomorphism, six 6-dimensional filiform Lie algebras over Z/pZ, for p = 2, 3, 5. Pl...

  2. Expansion of the Lie algebra and its applications

    International Nuclear Information System (INIS)

    Guo Fukui; Zhang Yufeng

    2006-01-01

    We take the Lie algebra A1 as an example to illustrate a detail approach for expanding a finite dimensional Lie algebra into a higher-dimensional one. By making use of the late and its resulting loop algebra, a few linear isospectral problems with multi-component potential functions are established. It follows from them that some new integrable hierarchies of soliton equations are worked out. In addition, various Lie algebras may be constructed for which the integrable couplings of soliton equations are obtained by employing the expanding technique of the the Lie algebras

  3. 3-Lie bialgebras (Lb,Cd and (Lb,Ce

    Directory of Open Access Journals (Sweden)

    Bai Ruipu

    2016-05-01

    Full Text Available Four dimensional $3$-Lie coalgebras with two-dimensional derived algebras, and four-dimensional $3$-Lie bialgebras of type $(L_b, C_c$ are classified. It is proved that there exist three classes of four dimensional $3$-Lie coalgebras with two-dimensional derived algebra which are $(L, C_{c_i}$, $i=1, 2, 3$ (Lemma 3.1, and ten classes of four dimensional $3$-Lie bialgebras of type $(L_b, C_c$ (Theorem 3.2.

  4. New binary pulsar in a highy eccentric orbit

    International Nuclear Information System (INIS)

    Stokes, G.H.; Taylor, J.H.; Dewey, R.J.

    1985-01-01

    We report the discovery of PSR 2303+46, the fifth radio pulsar known to be in a gravitationally bound orbit around another star. The pulsar period (1.066 s) and the orbital eccentricity (0.658) are the largest amount the five binary systems, while the orbital period (12./sup d/34) lies near the middle of the range. Evolutionary considerations suggest strongly that the companion is another neutron star. The general relativistic precession of periastron should be observable within 1 or 2 yr and, when measured, will specify the total mass of the two stars

  5. Classification of simple flexible Lie-admissible algebras

    International Nuclear Information System (INIS)

    Okubo, S.; Myung, H.C.

    1979-01-01

    Let A be a finite-dimensional flexible Lie-admissible algebra over the complex field such that A - is a simple Lie algebra. It is shown that either A is itself a Lie algebra isomorphic to A - or A - is a Lie algebra of type A/sub n/ (n greater than or equal to 2). In the latter case, A is isomorphic to the algebra defined on the space of (n + 1) x (n + 1) traceless matrices with multiplication given by x * y = μxy + (1 - μ)yx - (1/(n + 100 Tr (xy) E where μ is a fixed scalar, xy denotes the matrix operators in Lie algebras which has been studied in theoretical physics. We also discuss a broader class of Lie algebras over arbitrary field of characteristic not equal to 2, called quasi-classical, which includes semisimple as well as reductive Lie algebras. For this class of Lie algebras, we can introduce a multiplication which makes the adjoint operator space into an associative algebra. When L is a Lie algebra with nondegenerate killing form, it is shown that the adjoint operator algebra of L in the adjoint representation becomes a commutative associative algebra with unit element and its dimension is 1 or 2 if L is simple over the complex field. This is related to the known result that a Lie algebra of type A/sub n/ (n greater than or equal to 2) alone has a nonzero completely symmetric adjoint operator in the adjoint representation while all other algebras have none. Finally, Lie-admissible algebras associated with bilinear form are investigated

  6. Traumatic orbital CSF leak

    Science.gov (United States)

    Borumandi, Farzad

    2013-01-01

    Compared to the cerebrospinalfluid (CSF) leak through the nose and ear, the orbital CSF leak is a rare and underreported condition following head trauma. We present the case of a 49-year-old woman with oedematous eyelid swelling and ecchymosis after a seemingly trivial fall onto the right orbit. Apart from the above, she was clinically unremarkable. The CT scan revealed a minimally displaced fracture of the orbital roof with no emphysema or intracranial bleeding. The fractured orbital roof in combination with the oedematous eyelid swelling raised the suspicion for orbital CSF leak. The MRI of the neurocranium demonstrated a small-sized CSF fistula extending from the anterior cranial fossa to the right orbit. The patient was treated conservatively and the lid swelling resolved completely after 5 days. Although rare, orbital CSF leak needs to be included in the differential diagnosis of periorbital swelling following orbital trauma. PMID:24323381

  7. Eye and orbital cavity

    International Nuclear Information System (INIS)

    Panfilova, G.V.; Koval', G.Yu.

    1984-01-01

    Radioanatomy of eyes and orbit is described. Diseases of the orbit (developmental anomalies, inflammatory diseases, lacrimal apparatus deseases, toxoplasmosis, tumors and cysts et al.), methods of foreign body localization in the eye are considered. Roentgenograms of the orbit and calculation table for foreign body localization in spherical eyes of dissimilar diameter are presented

  8. Introducing Earth's Orbital Eccentricity

    Science.gov (United States)

    Oostra, Benjamin

    2015-01-01

    Most students know that planetary orbits, including Earth's, are elliptical; that is Kepler's first law, and it is found in many science textbooks. But quite a few are mistaken about the details, thinking that the orbit is very eccentric, or that this effect is somehow responsible for the seasons. In fact, the Earth's orbital eccentricity is…

  9. Cartan determinants, LIE algebra extensions, and the exceptional group series

    International Nuclear Information System (INIS)

    Capps, R.H.

    1986-01-01

    In this note the author utilizes the determinant of the generalized Cartan matrix for candidate Dynkin systems for two purposes. The first is to provide an uncomplicated criterion for classifying candidate one-root extensions of diagrams for semisimple Lie algebras. The second is to help determine some important properties of related Lie algebras and their representations

  10. Transverse lie in labor: A study from Kaduna, Northern Nigeria ...

    African Journals Online (AJOL)

    Results: During the period there were 16633 deliveries and 30 women with transversely lying fetuses, giving an incidence of 1 in 554 deliveries. Forty percent of the cases were neglected transverse lies. The para 4 and above group had the highest incidence of 2.69/1000. Northern minorities ethnic group had the highest ...

  11. Transitive Lie algebras of vector fields: an overview

    NARCIS (Netherlands)

    Draisma, J.

    2011-01-01

    This overview paper is intended as a quick introduction to Lie algebras of vector fields. Originally introduced in the late 19th century by Sophus Lie to capture symmetries of ordinary differential equations, these algebras, or infinitesimal groups, are a recurring theme in 20th-century research on

  12. On approximation of Lie groups by discrete subgroups

    Indian Academy of Sciences (India)

    2016-08-26

    Aug 26, 2016 ... The notion of approximation of Lie groups by discrete subgroups was introduced by Tôyama in Kodai Math. Sem. Rep. 1 (1949) 36–37 and investigated in detail by Kuranishi in Nagoya Math. J. 2 (1951) 63–71. It is known as a theorem of Tôyama that any connected Lie group approximated by discrete ...

  13. How (not) to Lie with Benefit-Cost Analysis

    OpenAIRE

    Scott Farrow

    2013-01-01

    Benefit-cost analysis is seen by some as a controversial activity in which the analyst can significantly bias the results. This note highlights some of the ways that analysts can "lie" in a benefit-cost analysis but more importantly, provides guidance on how not to lie and how to better inform public decisionmakers.

  14. Lie and Noether symmetries of systems of complex ordinary ...

    Indian Academy of Sciences (India)

    2014-07-02

    Jul 2, 2014 ... Abstract. The Lie and Noether point symmetry analyses of a kth-order system of m complex ordi- nary differential equations (ODEs) with m dependent variables are performed. The decomposition of complex symmetries of the given system of complex ODEs yields Lie- and Noether-like opera- tors.

  15. Lie Algebroids in Classical Mechanics and Optimal Control

    Directory of Open Access Journals (Sweden)

    Eduardo Martínez

    2007-03-01

    Full Text Available We review some recent results on the theory of Lagrangian systems on Lie algebroids. In particular we consider the symplectic and variational formalism and we study reduction. Finally we also consider optimal control systems on Lie algebroids and we show how to reduce Pontryagin maximum principle.

  16. Young children will lie to prevent a moral transgression.

    Science.gov (United States)

    Harvey, Teresa; Davoodi, Telli; Blake, Peter R

    2018-01-01

    Children believe that it is wrong to tell lies, yet they are willing to lie prosocially to adhere to social norms and to protect a listener's feelings. However, it is not clear whether children will lie instrumentally to intervene on behalf of a third party when a moral transgression is likely to occur. In three studies (N=270), we investigated the conditions under which 5- to 8-year-olds would tell an "interventional lie" in order to misdirect one child who was seeking another child in a park. In Study 1, older children lied more when the seeker intended to steal a toy from another child than when the seeker intended to give cookies to the child. In Study 2, the transgression (stealing) was held constant, but harm to the victim was either emphasized or deemphasized. Children at all ages were more likely to lie to prevent the theft when harm was emphasized. In Study 3, harm to the victim was held constant and the act of taking was described as either theft or a positive action. Children at all ages were more likely to lie when the transgression was emphasized. We conclude that by 5years of age, children are capable of lying to prevent a moral transgression but that this is most likely to occur when both the transgression and the harm to the victim are salient. Published by Elsevier Inc.

  17. Linear algebra meets Lie algebra: the Kostant-Wallach theory

    OpenAIRE

    Shomron, Noam; Parlett, Beresford N.

    2008-01-01

    In two languages, Linear Algebra and Lie Algebra, we describe the results of Kostant and Wallach on the fibre of matrices with prescribed eigenvalues of all leading principal submatrices. In addition, we present a brief introduction to basic notions in Algebraic Geometry, Integrable Systems, and Lie Algebra aimed at specialists in Linear Algebra.

  18. Children's Lies and Their Detection: Implications for Child Witness Testimony

    Science.gov (United States)

    Talwar, Victoria; Crossman, Angela M.

    2012-01-01

    The veracity of child witness testimony is central to the justice system where there are serious consequences for the child, the accused, and society. Thus, it is important to examine how children's lie-telling abilities develop and the factors that can influence their truthfulness. The current review examines children's lie-telling ability in…

  19. Lie Algebras Associated with Group U(n)

    International Nuclear Information System (INIS)

    Zhang Yufeng; Dong Huanghe; Honwah Tam

    2007-01-01

    Starting from the subgroups of the group U(n), the corresponding Lie algebras of the Lie algebra A 1 are presented, from which two well-known simple equivalent matrix Lie algebras are given. It follows that a few expanding Lie algebras are obtained by enlarging matrices. Some of them can be devoted to producing double integrable couplings of the soliton hierarchies of nonlinear evolution equations. Others can be used to generate integrable couplings involving more potential functions. The above Lie algebras are classified into two types. Only one type can generate the integrable couplings, whose Hamiltonian structure could be obtained by use of the quadratic-form identity. In addition, one condition on searching for integrable couplings is improved such that more useful Lie algebras are enlightened to engender. Then two explicit examples are shown to illustrate the applications of the Lie algebras. Finally, with the help of closed cycling operation relations, another way of producing higher-dimensional Lie algebras is given.

  20. Internal deformation of Lie algebroids and symplectic realizations

    Energy Technology Data Exchange (ETDEWEB)

    Carinena, Jose F [Departamento de Fisica Teorica, Universidad de Zara-goza, 50009 Zaragoza (Spain); Costa, Joana M Nunes da [Departamento de Matematica, Universidade de Coimbra, 3001-454 Coimbra (Portugal); Santos, PatrIcia [Departamento de Fisica e Matematica, Instituto Superior de Engenharia de Coimbra, 3030-199 Coimbra (Portugal)

    2006-06-02

    Given a Lie algebroid and a bundle over its base which is endowed with a localizable Poisson structure and a flat connection, we construct an extended bundle whose dual is endowed with an almost-Poisson structure that is a quadratic Poisson structure when a certain compatibility property is satisfied. This new formalism on Lie algebroids describes systems with internal degrees of freedom.

  1. Extracting Low-Lying Lambda Resonances Using Correlation Matrix Techniques

    International Nuclear Information System (INIS)

    Menadue, Benjamin J.; Kamleh, Waseem; Leinweber, Derek B.; Mahbub, M. S.

    2011-01-01

    The lowest-lying negative-parity state of the Lambda is investigated in (2+1)-flavour full-QCD on the PACS-CS configurations made available through the ILDG. We show that a variational analysis using multiple source and sink smearings can extract a state lying lower than that obtained by using a standard fixed smeared source and sink operator alone.

  2. On split Lie algebras with symmetric root systems

    Indian Academy of Sciences (India)

    ideal of L, satisfying [Ij ,Ik] = 0 if j = k. Under certain conditions, the simplicity of L is characterized and it is shown that L is the direct sum of the family of its minimal ideals, each one being a simple split Lie algebra with a symmetric root system and having all its nonzero roots connected. Keywords. Infinite dimensional Lie ...

  3. Internal deformation of Lie algebroids and symplectic realizations

    International Nuclear Information System (INIS)

    Carinena, Jose F; Costa, Joana M Nunes da; Santos, PatrIcia

    2006-01-01

    Given a Lie algebroid and a bundle over its base which is endowed with a localizable Poisson structure and a flat connection, we construct an extended bundle whose dual is endowed with an almost-Poisson structure that is a quadratic Poisson structure when a certain compatibility property is satisfied. This new formalism on Lie algebroids describes systems with internal degrees of freedom

  4. Lying about the valence of affective pictures: an fMRI study.

    Directory of Open Access Journals (Sweden)

    Tatia M C Lee

    Full Text Available The neural correlates of lying about affective information were studied using a functional magnetic resonance imaging (fMRI methodology. Specifically, 13 healthy right-handed Chinese men were instructed to lie about the valence, positive or negative, of pictures selected from the International Affective Picture System (IAPS while their brain activity was scanned by a 3T Philip Achieva scanner. The key finding is that the neural activity associated with deception is valence-related. Comparing to telling the truth, deception about the valence of the affectively positive pictures was associated with activity in the inferior frontal, cingulate, inferior parietal, precuneus, and middle temporal regions. Lying about the valence of the affectively negative pictures, on the other hand, was associated with activity in the orbital and medial frontal regions. While a clear valence-related effect on deception was observed, common neural regions were also recruited for the process of deception about the valence of the affective pictures. These regions included the lateral prefrontal and inferior parietal regions. Activity in these regions has been widely reported in fMRI studies on deception using affectively-neutral stimuli. The findings of this study reveal the effect of valence on the neural activity associated with deception. Furthermore, the data also help to illustrate the complexity of the neural mechanisms underlying deception.

  5. Representations of Lie algebras and partial differential equations

    CERN Document Server

    Xu, Xiaoping

    2017-01-01

    This book provides explicit representations of finite-dimensional simple Lie algebras, related partial differential equations, linear orthogonal algebraic codes, combinatorics and algebraic varieties, summarizing the author’s works and his joint works with his former students.  Further, it presents various oscillator generalizations of the classical representation theorem on harmonic polynomials, and highlights new functors from the representation category of a simple Lie algebra to that of another simple Lie algebra. Partial differential equations play a key role in solving certain representation problems. The weight matrices of the minimal and adjoint representations over the simple Lie algebras of types E and F are proved to generate ternary orthogonal linear codes with large minimal distances. New multi-variable hypergeometric functions related to the root systems of simple Lie algebras are introduced in connection with quantum many-body systems in one dimension. In addition, the book identifies certai...

  6. Conformal and Lie superalgebras motivated from free fermionic fields

    International Nuclear Information System (INIS)

    Ma, Shukchuen

    2003-01-01

    In this paper, we construct six families of conformal superalgebras of infinite type, motivated from free quadratic fermonic fields with derivatives, and we prove their simplicity. The Lie superalgebras generated by these conformal superalgebras are proven to be simple except for a few special cases in the general linear superalgebras and the type-Q lie superalgebras, in which these Lie superalgebras have a one-dimensional centre and the quotient Lie superalgebras modulo the centre are simple. Certain natural central extensions of these families of conformal superalgebras are also given. Moreover, we prove that these conformal superalgebras are generated by their finite-dimensional subspaces of minimal weight in a certain sense. It is shown that a conformal superalgebra is simple if and only if its generated Lie superalgebra does not contain a proper nontrivial ideal with a one-variable structure

  7. Quantum algebras as quantizations of dual Poisson–Lie groups

    International Nuclear Information System (INIS)

    Ballesteros, Ángel; Musso, Fabio

    2013-01-01

    A systematic computational approach for the explicit construction of any quantum Hopf algebra (U z (g), Δ z ) starting from the Lie bialgebra (g, δ) that gives the first-order deformation of the coproduct map Δ z is presented. The procedure is based on the well-known ‘quantum duality principle’, namely the fact that any quantum algebra can be viewed as the quantization of the unique Poisson–Lie structure (G*, Λ g ) on the dual group G*, which is obtained by exponentiating the Lie algebra g* defined by the dual map δ*. From this perspective, the coproduct for U z (g) is just the pull-back of the group law for G*, and the Poisson analogues of the quantum commutation rules for U z (g) are given by the unique Poisson–Lie structure Λ g on G* whose linearization is the Poisson analogue of the initial Lie algebra g. This approach is shown to be a very useful technical tool in order to solve the Lie bialgebra quantization problem explicitly since, once a Lie bialgebra (g, δ) is given, the full dual Poisson–Lie group (G*, Λ) can be obtained either by applying standard Poisson–Lie group techniques or by implementing the algorithm presented here with the aid of symbolic manipulation programs. As a consequence, the quantization of (G*, Λ) will give rise to the full U z (g) quantum algebra, provided that ordering problems are appropriately fixed through the choice of certain local coordinates on G* whose coproduct fulfils a precise ‘quantum symmetry’ property. The applicability of this approach is explicitly demonstrated by reviewing the construction of several instances of quantum deformations of physically relevant Lie algebras such as sl(2,R), the (2+1) anti-de Sitter algebra so(2, 2) and the Poincaré algebra in (3+1) dimensions. (paper)

  8. Space station orbit maintenance

    Science.gov (United States)

    Kaplan, D. I.; Jones, R. M.

    1983-01-01

    The orbit maintenance problem is examined for two low-earth-orbiting space station concepts - the large, manned Space Operations Center (SOC) and the smaller, unmanned Science and Applications Space Platform (SASP). Atmospheric drag forces are calculated, and circular orbit altitudes are selected to assure a 90 day decay period in the event of catastrophic propulsion system failure. Several thrusting strategies for orbit maintenance are discussed. Various chemical and electric propulsion systems for orbit maintenance are compared on the basis of propellant resupply requirements, power requirements, Shuttle launch costs, and technology readiness.

  9. Nontraumatic orbital roof encephalocele.

    Science.gov (United States)

    Hoang, Amber; Maugans, Todd; Ngo, Thang; Ikeda, Jamie

    2017-02-01

    Intraorbital meningoencephaloceles occur most commonly as a complication of traumatic orbital roof fractures. Nontraumatic congenital orbital meningoncephaloceles are very rare, with most secondary to destructive processes affecting the orbit and primary skull defects. Treatment for intraorbital meningoencephaloceles is surgical repair, involving the excision of herniated brain parenchyma and meninges and reconstruction of the osseous defect. Most congenital lesions present in infancy with obvious globe and orbital deformities; we report an orbital meningoencephalocele in a 3-year-old girl who presented with ptosis. Copyright © 2017 American Association for Pediatric Ophthalmology and Strabismus. Published by Elsevier Inc. All rights reserved.

  10. Deadly Sunflower Orbits

    Science.gov (United States)

    Hamilton, Douglas P.

    2018-04-01

    Solar radiation pressure is usually very effective at removing hazardous millimeter-sized debris from distant orbits around asteroidsand other small solar system bodies (Hamilton and Burns 1992). Theprimary loss mechanism, driven by the azimuthal component of radiationpressure, is eccentricity growth followed by a forced collision withthe central body. One large class of orbits, however, neatly sidestepsthis fate. Orbits oriented nearly perpendicular to the solar directioncan maintain their face-on geometry, oscillating slowly around a stableequilibrium orbit. These orbits, designated sunflower orbits, arerelated to terminator orbits studied by spacecraft mission designers(Broschart etal. 2014).Destabilization of sunflower orbits occurs only for particles smallenough that radiation pressure is some tens of percent the strength ofthe central body's direct gravity. This greatly enhanced stability,which follows from the inability of radiation incident normal to theorbit to efficiently drive eccentricities, presents a threat tospacecraft missions, as numerous dangerous projectiles are potentiallyretained in orbit. We have investigated sunflower orbits insupport of the New Horizons, Aida, and Lucy missions and find thatthese orbits are stable for hazardous particle sizes at asteroids,comets, and Kuiper belt objects of differing dimensions. Weinvestigate the sources and sinks for debris that might populate suchorbits, estimate timescales and equilibrium populations, and willreport on our findings.

  11. Orbital fractures: a review

    Directory of Open Access Journals (Sweden)

    Jeffrey M Joseph

    2011-01-01

    Full Text Available Jeffrey M Joseph, Ioannis P GlavasDivision of Ophthalmic Plastic and Reconstructive Surgery, Department of Ophthalmology, School of Medicine, New York University, New York, NY, USA; Manhattan Eye, Ear, and Throat Hospital, New York, NY, USAAbstract: This review of orbital fractures has three goals: 1 to understand the clinically relevant orbital anatomy with regard to periorbital trauma and orbital fractures, 2 to explain how to assess and examine a patient after periorbital trauma, and 3 to understand the medical and surgical management of orbital fractures. The article aims to summarize the evaluation and management of commonly encountered orbital fractures from the ophthalmologic perspective and to provide an overview for all practicing ophthalmologists and ophthalmologists in training.Keywords: orbit, trauma, fracture, orbital floor, medial wall, zygomatic, zygomatic complex, zmc fracture, zygomaticomaxillary complex fractures 

  12. Zn Coordination Chemistry:  Development of Benchmark Suites for Geometries, Dipole Moments, and Bond Dissociation Energies and Their Use To Test and Validate Density Functionals and Molecular Orbital Theory.

    Science.gov (United States)

    Amin, Elizabeth A; Truhlar, Donald G

    2008-01-01

    We present nonrelativistic and relativistic benchmark databases (obtained by coupled cluster calculations) of 10 Zn-ligand bond distances, 8 dipole moments, and 12 bond dissociation energies in Zn coordination compounds with O, S, NH3, H2O, OH, SCH3, and H ligands. These are used to test the predictions of 39 density functionals, Hartree-Fock theory, and seven more approximate molecular orbital theories. In the nonrelativisitic case, the M05-2X, B97-2, and mPW1PW functionals emerge as the most accurate ones for this test data, with unitless balanced mean unsigned errors (BMUEs) of 0.33, 0.38, and 0.43, respectively. The best local functionals (i.e., functionals with no Hartree-Fock exchange) are M06-L and τ-HCTH with BMUEs of 0.54 and 0.60, respectively. The popular B3LYP functional has a BMUE of 0.51, only slightly better than the value of 0.54 for the best local functional, which is less expensive. Hartree-Fock theory itself has a BMUE of 1.22. The M05-2X functional has a mean unsigned error of 0.008 Å for bond lengths, 0.19 D for dipole moments, and 4.30 kcal/mol for bond energies. The X3LYP functional has a smaller mean unsigned error (0.007 Å) for bond lengths but has mean unsigned errors of 0.43 D for dipole moments and 5.6 kcal/mol for bond energies. The M06-2X functional has a smaller mean unsigned error (3.3 kcal/mol) for bond energies but has mean unsigned errors of 0.017 Å for bond lengths and 0.37 D for dipole moments. The best of the semiempirical molecular orbital theories are PM3 and PM6, with BMUEs of 1.96 and 2.02, respectively. The ten most accurate functionals from the nonrelativistic benchmark analysis are then tested in relativistic calculations against new benchmarks obtained with coupled-cluster calculations and a relativistic effective core potential, resulting in M05-2X (BMUE = 0.895), PW6B95 (BMUE = 0.90), and B97-2 (BMUE = 0.93) as the top three functionals. We find significant relativistic effects (∼0.01 Å in bond lengths, ∼0

  13. Shuttlecock-Shaped Molecular Rectifier: Asymmetric Electron Transport Coupled with Controlled Molecular Motion.

    Science.gov (United States)

    Ryu, Taekhee; Lansac, Yves; Jang, Yun Hee

    2017-07-12

    A fullerene derivative with five hydroxyphenyl groups attached around a pentagon, (4-HOC 6 H 4 ) 5 HC 60 (1), has shown an asymmetric current-voltage (I-V) curve in a conducting atomic force microscopy experiment on gold. Such molecular rectification has been ascribed to the asymmetric distribution of frontier molecular orbitals over its shuttlecock-shaped structure. Our nonequilibrium Green's function (NEGF) calculations based on density functional theory (DFT) indeed exhibit an asymmetric I-V curve for 1 standing up between two Au(111) electrodes, but the resulting rectification ratio (RR ∼ 3) is insufficient to explain the wide range of RR observed in experiments performed under a high bias voltage. Therefore, we formulate a hypothesis that high RR (>10) may come from molecular orientation switching induced by a strong electric field applied between two electrodes. Indeed, molecular dynamics simulations of a self-assembled monolayer of 1 on Au(111) show that the orientation of 1 can be switched between standing-up and lying-on-the-side configurations in a manner to align its molecular dipole moment with the direction of the applied electric field. The DFT-NEGF calculations taking into account such field-induced reorientation between up and side configurations indeed yield RR of ∼13, which agrees well with the experimental value obtained under a high bias voltage.

  14. Meta-orbital transition in heavy-fermion systems. Analysis by dynamical mean field theory and self-consistent renormalization theory of orbital fluctuations

    International Nuclear Information System (INIS)

    Hattori, Kazumasa

    2010-01-01

    We investigate a two-orbital Anderson lattice model with Ising orbital intersite exchange interactions on the basis of a dynamical mean field theory combined with the static mean field approximation of intersite orbital interactions. Focusing on Ce-based heavy-fermion compounds, we examine the orbital crossover between two orbital states, when the total f-electron number per site n f is ∼1. We show that a 'meta-orbital' transition, at which the occupancy of two orbitals changes steeply, occurs when the hybridization between the ground-state f-electron orbital and conduction electrons is smaller than that between the excited f-electron orbital and conduction electrons at low pressures. Near the meta-orbital critical end point, orbital fluctuations are enhanced and couple with charge fluctuations. A critical theory of meta-orbital fluctuations is also developed by applying the self-consistent renormalization theory of itinerant electron magnetism to orbital fluctuations. The critical end point, first-order transition, and crossover are described within Gaussian approximations of orbital fluctuations. We discuss the relevance of our results to CeAl 2 , CeCu 2 Si 2 , CeCu 2 Ge 2 , and related compounds, which all have low-lying crystalline-electric-field excited states. (author)

  15. When is a lie more of a lie? Moral judgment mediates the relationship between perceived benefits of others and lie-labeling

    Directory of Open Access Journals (Sweden)

    Cantarero Katarzyna

    2017-06-01

    Full Text Available Lay perceptions of lying are argued to consist of a lie prototype. The latter was found to entail the intention to deceive, belief in falsity and falsity (Coleman & Kay, 1981. We proposed and found that the perceptions of the benefits of others are also an important factor that influences the extent, to which an act of intentional misleading someone to foster a false belief is labeled as a lie. Drawing from the intuitionist model of moral judgments (Haidt, 2001 we assumed that moral judgment of the behaviour would mediate the relationship. In Study 1 we analyzed data coming from a crosscultural project and found that perceived intention to benefit others was negatively related to lie labeling and that this relationship was mediated by the moral judgment of that act. In Study 2 we found that manipulating the benefits of others influenced the extent, to which an act of intentional misleading in order to foster a false belief is labeled as a lie and that, again, this relationship is mediated by the moral judgment of that act.

  16. Particle-like structure of coaxial Lie algebras

    Science.gov (United States)

    Vinogradov, A. M.

    2018-01-01

    This paper is a natural continuation of Vinogradov [J. Math. Phys. 58, 071703 (2017)] where we proved that any Lie algebra over an algebraically closed field or over R can be assembled in a number of steps from two elementary constituents, called dyons and triadons. Here we consider the problems of the construction and classification of those Lie algebras which can be assembled in one step from base dyons and triadons, called coaxial Lie algebras. The base dyons and triadons are Lie algebra structures that have only one non-trivial structure constant in a given basis, while coaxial Lie algebras are linear combinations of pairwise compatible base dyons and triadons. We describe the maximal families of pairwise compatible base dyons and triadons called clusters, and, as a consequence, we give a complete description of the coaxial Lie algebras. The remarkable fact is that dyons and triadons in clusters are self-organised in structural groups which are surrounded by casings and linked by connectives. We discuss generalisations and applications to the theory of deformations of Lie algebras.

  17. Higher order Lie-Baecklund symmetries of evolution equations

    International Nuclear Information System (INIS)

    Roy Chowdhury, A.; Roy Chowdhury, K.; Paul, S.

    1983-10-01

    We have considered in detail the analysis of higher order Lie-Baecklund symmetries for some representative nonlinear evolution equations. Until now all such symmetry analyses have been restricted only to the first order of the infinitesimal parameter. But the existence of Baecklund transformation (which can be shown to be an overall sum of higher order Lie-Baecklund symmetries) makes it necessary to search for such higher order Lie-Baecklund symmetries directly without taking recourse to the Baecklund transformation or inverse scattering technique. (author)

  18. Recoupling Lie algebra and universal ω-algebra

    International Nuclear Information System (INIS)

    Joyce, William P.

    2004-01-01

    We formulate the algebraic version of recoupling theory suitable for commutation quantization over any gradation. This gives a generalization of graded Lie algebra. Underlying this is the new notion of an ω-algebra defined in this paper. ω-algebra is a generalization of algebra that goes beyond nonassociativity. We construct the universal enveloping ω-algebra of recoupling Lie algebras and prove a generalized Poincare-Birkhoff-Witt theorem. As an example we consider the algebras over an arbitrary recoupling of Z n graded Heisenberg Lie algebra. Finally we uncover the usual coalgebra structure of a universal envelope and substantiate its Hopf structure

  19. A cohomological characterization of Leibniz central extensions of Lie algebras

    International Nuclear Information System (INIS)

    Hu Naihong; Pei Yufeng; Liu Dong

    2006-12-01

    Motivated by Pirashvili's spectral sequences on a Leibniz algebra, some notions such as invariant symmetric bilinear forms, dual space derivations and the Cartan-Koszul homomorphism are connected together to give a description of the second Leibniz cohomology groups with trivial coefficients of Lie algebras (as Leibniz objects), which leads to a concise approach to determining one-dimensional Leibniz central extensions of Lie algebras. As applications, we contain the discussions for some interesting classes of infinite-dimensional Lie algebras. In particular, our results include the cohomological version of Gao's main Theorem for Kac-Moody algebras and answer a question. (author)

  20. Sophus Lie une pensée audacieuse

    CERN Document Server

    Stubhaug, Arild

    2006-01-01

    Sophus Lie (1842-1899) compte parmi les plus grandes figures norvgiennes de la science. La notorit que lui valent ses travaux n'a rien envier celle de son illustre compatriote Niels Henrik Abel. Groupes et alg bres de Lie ont acquis droit de cit dans maints domaines. Dans cette biographie dtaille, l'crivain Arild Stubhaug, puisant dans la volumineuse correspondance de Lie, dcrit l'homme et la socit norvgienne dans la seconde moiti du XIXe si cle. Le lecteur peut ainsi suivre son enfance dans un presbyt re nich au fond d'un fjord, dcouvrir les rformes de l'enseignement, voyager en Europe, frque

  1. Earthquakes - a danger to deep-lying repositories?

    International Nuclear Information System (INIS)

    2012-03-01

    This booklet issued by the Swiss National Cooperative for the Disposal of Radioactive Waste NAGRA takes a look at geological factors concerning earthquakes and the safety of deep-lying repositories for nuclear waste. The geological processes involved in the occurrence of earthquakes are briefly looked at and the definitions for magnitude and intensity of earthquakes are discussed. Examples of damage caused by earthquakes are given. The earthquake situation in Switzerland is looked at and the effects of earthquakes on sub-surface structures and deep-lying repositories are discussed. Finally, the ideas proposed for deep-lying geological repositories for nuclear wastes are discussed

  2. A program for constructing finitely presented Lie algebras and superalgebras

    International Nuclear Information System (INIS)

    Gerdt, V.P.; Kornyak, V.V.

    1997-01-01

    The purpose of this paper is to describe a C program FPLSA for investigating finitely presented Lie algebras and superalgebras. The underlying algorithm is based on constructing the complete set of relations called also standard basis or Groebner basis of ideal of free Lie (super) algebra generated by the input set of relations. The program may be used, in particular, to compute the Lie (super)algebra basis elements and its structure constants, to classify the finitely presented algebras depending on the values of parameters in the relations, and to construct the Hilbert series. These problems are illustrated by examples. (orig.)

  3. Adélie penguin population diet monitoring by analysis of food DNA in scats.

    Science.gov (United States)

    Jarman, Simon N; McInnes, Julie C; Faux, Cassandra; Polanowski, Andrea M; Marthick, James; Deagle, Bruce E; Southwell, Colin; Emmerson, Louise

    2013-01-01

    The Adélie penguin is the most important animal currently used for ecosystem monitoring in the Southern Ocean. The diet of this species is generally studied by visual analysis of stomach contents; or ratios of isotopes of carbon and nitrogen incorporated into the penguin from its food. There are significant limitations to the information that can be gained from these methods. We evaluated population diet assessment by analysis of food DNA in scats as an alternative method for ecosystem monitoring with Adélie penguins as an indicator species. Scats were collected at four locations, three phases of the breeding cycle, and in four different years. A novel molecular diet assay and bioinformatics pipeline based on nuclear small subunit ribosomal RNA gene (SSU rDNA) sequencing was used to identify prey DNA in 389 scats. Analysis of the twelve population sample sets identified spatial and temporal dietary change in Adélie penguin population diet. Prey diversity was found to be greater than previously thought. Krill, fish, copepods and amphipods were the most important food groups, in general agreement with other Adélie penguin dietary studies based on hard part or stable isotope analysis. However, our DNA analysis estimated that a substantial portion of the diet was gelatinous groups such as jellyfish and comb jellies. A range of other prey not previously identified in the diet of this species were also discovered. The diverse prey identified by this DNA-based scat analysis confirms that the generalist feeding of Adélie penguins makes them a useful indicator species for prey community composition in the coastal zone of the Southern Ocean. Scat collection is a simple and non-invasive field sampling method that allows DNA-based estimation of prey community differences at many temporal and spatial scales and provides significant advantages over alternative diet analysis approaches.

  4. Use of the neighboring orbital model for analysis of electronic coupling in Class III intervalence compounds

    International Nuclear Information System (INIS)

    Nelsen, Stephen F.; Weaver, Michael N.; Luo Yun; Lockard, Jenny V.; Zink, Jeffrey I.

    2006-01-01

    Symmetrical charge-delocalized intervalence radical ions should not be described by the traditional two-state model that has been so successful for their localized counterparts. If they lack direct overlap between their charge-bearing units (M), their diabatic orbitals have an equal energy pair of symmetrized M-centered combination orbitals that are symmetric (S) or antisymmetric (A) with respect to a symmetry element at the center of the molecule. The M combination orbitals will mix separately with bridge orbitals of the same symmetry. We call the simplest useful model for this situation the neighboring orbital model, which uses the S and A bridge orbitals of high overlap that lie closest in energy to the M orbital pair, resulting in two two-state models that have a common energy for one pair. This model is developed quantitatively, and examples having 1, 3, 5, and 7 electrons in the neighboring orbitals are illustrated

  5. Reflection Positive Stochastic Processes Indexed by Lie Groups

    Science.gov (United States)

    Jorgensen, Palle E. T.; Neeb, Karl-Hermann; Ólafsson, Gestur

    2016-06-01

    Reflection positivity originates from one of the Osterwalder-Schrader axioms for constructive quantum field theory. It serves as a bridge between euclidean and relativistic quantum field theory. In mathematics, more specifically, in representation theory, it is related to the Cartan duality of symmetric Lie groups (Lie groups with an involution) and results in a transformation of a unitary representation of a symmetric Lie group to a unitary representation of its Cartan dual. In this article we continue our investigation of representation theoretic aspects of reflection positivity by discussing reflection positive Markov processes indexed by Lie groups, measures on path spaces, and invariant gaussian measures in spaces of distribution vectors. This provides new constructions of reflection positive unitary representations.

  6. A Lie based 4-dimensional higher Chern-Simons theory

    Science.gov (United States)

    Zucchini, Roberto

    2016-05-01

    We present and study a model of 4-dimensional higher Chern-Simons theory, special Chern-Simons (SCS) theory, instances of which have appeared in the string literature, whose symmetry is encoded in a skeletal semistrict Lie 2-algebra constructed from a compact Lie group with non discrete center. The field content of SCS theory consists of a Lie valued 2-connection coupled to a background closed 3-form. SCS theory enjoys a large gauge and gauge for gauge symmetry organized in an infinite dimensional strict Lie 2-group. The partition function of SCS theory is simply related to that of a topological gauge theory localizing on flat connections with degree 3 second characteristic class determined by the background 3-form. Finally, SCS theory is related to a 3-dimensional special gauge theory whose 2-connection space has a natural symplectic structure with respect to which the 1-gauge transformation action is Hamiltonian, the 2-curvature map acting as moment map.

  7. S7 without any construction of Lie group

    International Nuclear Information System (INIS)

    Zhou Jian; Xu Senlin.

    1988-12-01

    It was proved that the sphere S n is a parallelizable manifold if and only if n = 1,3 or 7, and that S n is an H-space if and only if n = 0,1,3 or 7. Because a Lie group must necessarily be a parallelizable manifold and also an H-space, naturally one asks that S n is a Lie group for n = 0, 1,3 or 7? In this paper we prove that S 7 is not a Lie group, and it is not even a topological group. Therefore, S n is a Lie group (or a topological group) if and only if n = 0,1,3. (author). 11 refs

  8. Some quantum Lie algebras of type Dn positive

    International Nuclear Information System (INIS)

    Bautista, Cesar; Juarez-Ramirez, Maria Araceli

    2003-01-01

    A quantum Lie algebra is constructed within the positive part of the Drinfeld-Jimbo quantum group of type D n . Our quantum Lie algebra structure includes a generalized antisymmetry property and a generalized Jacobi identity closely related to the braid equation. A generalized universal enveloping algebra of our quantum Lie algebra of type D n positive is proved to be the Drinfeld-Jimbo quantum group of the same type. The existence of such a generalized Lie algebra is reduced to an integer programming problem. Moreover, when the integer programming problem is feasible we show, by means of the generalized Jacobi identity, that the Poincare-Birkhoff-Witt theorem (basis) is still true

  9. Two Kinds of New Lie Algebras for Producing Integrable Couplings

    International Nuclear Information System (INIS)

    Yan Qingyou; Qi Jianxun

    2006-01-01

    Two types of Lie algebras are constructed, which are directly used to deduce the two resulting integrable coupling systems with multi-component potential functions. Many other integrable couplings of the known integrable systems may be obtained by the approach.

  10. Homotopy Lie superalgebra in Yang-Mills theory

    International Nuclear Information System (INIS)

    Zeitlin, Anton M.

    2007-01-01

    The Yang-Mills equations are formulated in the form of generalized Maurer-Cartan equations, such that the corresponding algebraic operations are shown to satisfy the defining relations of homotopy Lie superalgebra

  11. Gruppi, anelli di Lie e teoria della coomologia

    CERN Document Server

    Zappa, G

    2011-01-01

    This book includes: R. Baer: Complementation in finite gropus; M. Lazard: Groupes, anneaux de Lie et probleme de Burnside; J. Tits: Sur les groupes algebriques afffines; Theoremes fondamentaux de structure; and, Classification des groupes semisimples et geometries associees.

  12. Analytic transfer maps for Lie algebraic design codes

    International Nuclear Information System (INIS)

    van Zeijts, J.; Neri, F.; Dragt, A.J.

    1990-01-01

    Lie algebraic methods provide a powerful tool for modeling particle transport through Hamiltonian systems. Briefly summarized, Lie algebraic design codes work as follows: first the time t flow generated by a Hamiltonian system is represented by a Lie algebraic map acting on the initial conditions. Maps are generated for each element in the lattice or beamline under study. Next all these maps are concatenated into a one-turn or one-pass map that represents the complete dynamics of the system. Finally, the resulting map is analyzed and design decisions are made based on the linear and nonlinear entries in the map. The authors give a short description of how to find Lie algebraic transfer maps in analytic form, for inclusion in accelerator design codes. As an example they find the transfer map, through third order, for the combined-function quadrupole magnet, and use such magnets to correct detrimental third-order aberrations in a spot forming system

  13. Congenital orbital teratoma

    OpenAIRE

    Aiyub, Shereen; Chan, Weng Onn; Szetu, John; Sullivan, Laurence J; Pater, John; Cooper, Peter; Selva, Dinesh

    2013-01-01

    We present a case of mature congenital orbital teratoma managed with lid-sparing exenteration and dermis fat graft. This is a case report on the management of congenital orbital teratoma. A full-term baby was born in Fiji with prolapsed right globe which was surrounded by a nonpulsatile, cystic mass. Clinical and imaging features were consistent with congenital orbital teratoma. Due to limited surgical expertise, the patient was transferred to Adelaide, Australia for further management. The p...

  14. Pictorial essay: Orbital tuberculosis

    International Nuclear Information System (INIS)

    Narula, Mahender K; Chaudhary, Vikas; Baruah, Dhiraj; Kathuria, Manoj; Anand, Rama

    2010-01-01

    Tuberculosis of the orbit is rare, even in places where tuberculosis is endemic. The disease may involve soft tissue, the lacrimal gland, or the periosteum or bones of the orbital wall. Intracranial extension, in the form of extradural abscess, and infratemporal fossa extension has been described. This pictorial essay illustrates the imaging findings of nine histopathologically confirmed cases of orbital tuberculosis. All these patients responded to antituberculous treatment

  15. Radiology of orbital trauma

    International Nuclear Information System (INIS)

    Kelly, J.K.; Lazo, A.; Metes, J.J.

    1988-01-01

    Computed tomography has become the gold standard against which to measure orbital imaging modalities. The simultaneous display of bone, soft tissues, paranasal sinuses, and intracranial structures is a unique advantage. Radiation dose and cost have been cited as disadvantages. These would suggest that CT be reserved for the patient with significant orbital injury or difficult diagnostic problems. Magnetic resonance is limited in the investigation of orbital trauma

  16. Neonatal orbital abscess

    Directory of Open Access Journals (Sweden)

    Khalil M Al-Salem

    2014-01-01

    Full Text Available Orbital complications due to ethmoiditis are rare in neonates. A case of orbital abscess due to acute ethmoiditis in a 28-day-old girl is presented. A Successful outcome was achieved following antimicrobial therapy alone; spontaneous drainage of the abscess occurred from the lower lid without the need for surgery. From this case report, we intend to emphasize on eyelid retraction as a sign of neonatal orbital abscess, and to review all the available literature of similar cases.

  17. Auxiliary representations of Lie algebras and the BRST constructions

    International Nuclear Information System (INIS)

    Burdik, C.; Pashnev, A.I.; Tsulaya, M.M.

    2000-01-01

    The method of construction of auxiliary representations for a given Lie algebra is discussed in the framework of the BRST approach. The corresponding BRST charge turns out to be nonhermitian. This problem is solved by the introduction of the additional kernel operator in the definition of the scalar product in the Fock space. The existence of the kernel operator is proved for any Lie algebra

  18. On a Lie-isotopic theory of gravity

    International Nuclear Information System (INIS)

    Gasperini, M.

    1984-01-01

    Starting from the isotopic lifting of the Poincare algebra, a Lie-isotopic theory of gravity is formulated, its physical interpretation is given in terms of a generalized principle of equivalence, and it is shown that a local Lorentz-isotopic symmetry motivates the introduction of a generalized metric-affine geometrical structure. Finally, possible applications of a Lie-isotopic theory to the problem of unifying gravity with internal symmetries, in four and more than four dimensions, are discussed

  19. 2-variable Laguerre matrix polynomials and Lie-algebraic techniques

    International Nuclear Information System (INIS)

    Khan, Subuhi; Hassan, Nader Ali Makboul

    2010-01-01

    The authors introduce 2-variable forms of Laguerre and modified Laguerre matrix polynomials and derive their special properties. Further, the representations of the special linear Lie algebra sl(2) and the harmonic oscillator Lie algebra G(0,1) are used to derive certain results involving these polynomials. Furthermore, the generating relations for the ordinary as well as matrix polynomials related to these matrix polynomials are derived as applications.

  20. Towards a structure theory for Lie-admissible algebras

    International Nuclear Information System (INIS)

    Wene, G.P.

    1981-01-01

    The concepts of radical and decomposition of algebras are presented. Following a discussion of the theory for associative algebras, examples are presented that illuminate the difficulties encountered in choosing a structure theory for nonassociative algebras. Suitable restrictions, based upon observed phenomenon, are given that reduce the class of Lie-admissible algebras to a manageable size. The concepts developed in the first part of the paper are then reexamined in the context of this smaller class of Lie-admissible algebras

  1. From Rota-Baxter algebras to pre-Lie algebras

    International Nuclear Information System (INIS)

    An Huihui; Ba, Chengming

    2008-01-01

    Rota-Baxter algebras were introduced to solve some analytic and combinatorial problems and have appeared in many fields in mathematics and mathematical physics. Rota-Baxter algebras provide a construction of pre-Lie algebras from associative algebras. In this paper, we give all Rota-Baxter operators of weight 1 on complex associative algebras in dimension ≤3 and their corresponding pre-Lie algebras

  2. On the low-lying states of TiC

    Science.gov (United States)

    Bauschlicher, C. W., Jr.; Siegbahn, P. E. M.

    1984-01-01

    The ground and low-lying excited states of TiC are investigated using a CASSCF-externally contracted CI approach. The calculations yield a 3Sigma(+) ground state, but the 1Sigma(+) state is only 780/cm higher and cannot be ruled out. The low-lying states have some triple bond character. The nature of the bonding and origin of the states are discussed.

  3. Trigonometric solutions of triangle equations. Simple Lie superalgebras

    International Nuclear Information System (INIS)

    Bazhanov, V.V.; Shadrikov, A.G.

    1988-01-01

    Trigonometric solutions of the graded triangle equation are constructed for the fundamental representations of all simple (nonexceptional) Lie superalgebras with nondegenerate metric. In Sec. 1, we introduce the concept of Z 2 graded spaces and give the basic definitions. In Sec. 2, we determine fundamental representations of the Lie superalgebras sl(mn) and osp(2rs) and give explicit realizations of the Coxeter automorphisms. In secs. 3 and 4, we give the trigonometric solutions of the graded triangle equation (quantum R matrices)

  4. Orbital glass in HTSC

    International Nuclear Information System (INIS)

    Kusmartsev, F.V.

    1992-10-01

    The physical reasons why the orbital glass may exist in granular high-temperature superconductors and the existing experimental data appeared recently are discussed. The orbital glass is characterized by the coexistence of the orbital paramagnetic state with the superconducting state and occurs at small magnetic fields H c0 c1 . The transition in orbital glass arises at the critical field H c0 which is inversely proportional to the surface cross-area S of an average grain. In connection with theoretical predictions the possible experiments are proposed. (author). 10 refs

  5. Ternary q-Virasoro-Witt Hom-Nambu-Lie algebras

    International Nuclear Information System (INIS)

    Ammar, F; Makhlouf, A; Silvestrov, S

    2010-01-01

    In this paper we construct ternary q-Virasoro-Witt algebras which q-deform the ternary Virasoro-Witt algebras constructed by Curtright, Fairlie and Zachos using su(1, 1) enveloping algebra techniques. The ternary Virasoro-Witt algebras constructed by Curtright, Fairlie and Zachos depend on a parameter and are not Nambu-Lie algebras for all but finitely many values of this parameter. For the parameter values for which the ternary Virasoro-Witt algebras are Nambu-Lie, the corresponding ternary q-Virasoro-Witt algebras constructed in this paper are also Hom-Nambu-Lie because they are obtained from the ternary Nambu-Lie algebras using the composition method. For other parameter values this composition method does not yield a Hom-Nambu-Lie algebra structure for q-Virasoro-Witt algebras. We show however, using a different construction, that the ternary Virasoro-Witt algebras of Curtright, Fairlie and Zachos, as well as the general ternary q-Virasoro-Witt algebras we construct, carry a structure of the ternary Hom-Nambu-Lie algebra for all values of the involved parameters.

  6. Lie construction affects information storage under high memory load condition.

    Directory of Open Access Journals (Sweden)

    Yuqiu Liu

    Full Text Available Previous studies indicate that lying consumes cognitive resources, especially working memory (WM resources. Considering the dual functions that WM might play in lying: holding the truth-related information and turning the truth into lies, the present study examined the relationship between the information storage and processing in the lie construction. To achieve that goal, a deception task based on the old/new recognition paradigm was designed, which could manipulate two levels of WM load (low-load task using 4 items and high-load task using 6 items during the deception process. The analyses based on the amplitude of the contralateral delay activity (CDA, a proved index of the number of representations being held in WM, showed that the CDA amplitude was lower in the deception process than that in the truth telling process under the high-load condition. In contrast, under the low-load condition, no CDA difference was found between the deception and truth telling processes. Therefore, we deduced that the lie construction and information storage compete for WM resources; when the available WM resources cannot meet this cognitive demand, the WM resources occupied by the information storage would be consumed by the lie construction.

  7. Lie construction affects information storage under high memory load condition.

    Science.gov (United States)

    Liu, Yuqiu; Wang, Chunjie; Jiang, Haibo; He, Hongjian; Chen, Feiyan

    2017-01-01

    Previous studies indicate that lying consumes cognitive resources, especially working memory (WM) resources. Considering the dual functions that WM might play in lying: holding the truth-related information and turning the truth into lies, the present study examined the relationship between the information storage and processing in the lie construction. To achieve that goal, a deception task based on the old/new recognition paradigm was designed, which could manipulate two levels of WM load (low-load task using 4 items and high-load task using 6 items) during the deception process. The analyses based on the amplitude of the contralateral delay activity (CDA), a proved index of the number of representations being held in WM, showed that the CDA amplitude was lower in the deception process than that in the truth telling process under the high-load condition. In contrast, under the low-load condition, no CDA difference was found between the deception and truth telling processes. Therefore, we deduced that the lie construction and information storage compete for WM resources; when the available WM resources cannot meet this cognitive demand, the WM resources occupied by the information storage would be consumed by the lie construction.

  8. Effects of side lying on lung function in older individuals.

    Science.gov (United States)

    Manning, F; Dean, E; Ross, J; Abboud, R T

    1999-05-01

    Body positioning exerts a strong effect on pulmonary function, but its effect on other components of the oxygen transport pathway are less well understood, especially the effects of side-lying positions. This study investigated the interrelationships between side-lying positions and indexes of lung function such as spirometry, alveolar diffusing capacity, and inhomogeneity of ventilation in older individuals. Nineteen nonsmoking subjects (mean age=62.8 years, SD=6.8, range=50-74) with no history of cardiac or pulmonary disease were tested over 2 sessions. The test positions were sitting and left side lying in one session and sitting and right side lying in the other session. In each of the positions, forced vital capacity (FVC), forced expiratory volume in 1 second (FEV1), single-breath pulmonary diffusing capacity (DLCO/VA), and the slope of phase III (DN2%/L) of the single-breath nitrogen washout test to determine inhomogeneity of ventilation were measured. Compared with measurements obtained in the sitting position, FVC and FEV1 were decreased equally in the side-lying positions, but no change was observed in DLCO/VA or DN2%/L. Side-lying positions resulted in decreases in FVC and FEV1, which is consistent with the well-documented effects of the supine position. These findings further support the need for prescriptive rather than routine body positioning of patients with risks of cardiopulmonary compromise and the need to use upright positions in which lung volumes and capacities are maximized.

  9. Hydrophilic Conjugated Polymers with Large Bandgaps and Deep-Lying HOMO Levels as an Efficient Cathode Interlayer in Inverted Polymer Solar Cells.

    Science.gov (United States)

    Kan, Yuanyuan; Zhu, Yongxiang; Liu, Zhulin; Zhang, Lianjie; Chen, Junwu; Cao, Yong

    2015-08-01

    Two hydrophilic conjugated polymers, PmP-NOH and PmP36F-NOH, with polar diethanol-amine on the side chains and main chain structures of poly(meta-phenylene) and poly(meta-phenylene-alt-3,6-fluorene), respectively, are successfully synthesized. The films of PmP-NOH and PmP36F-NOH show absorption edges at 340 and 343 nm, respectively. The calculated optical bandgaps of the two polymers are 3.65 and 3.62 eV, respectively, the largest ones so far reported for hydrophilic conjugated polymers. PmP-NOH and PmP36F-NOH also possess deep-lying highest occupied molecular orbital levels of -6.19 and -6.15 eV, respectively. Inserting PmP-NOH and PmP36F-NOH as a cathode interlayer in inverted polymer solar cells with a PTB7/PC71 BM blend as the active layer, high power conversion efficiencies of 8.58% and 8.33%, respectively, are achieved, demonstrating that the two hydrophilic polymers are excellent interlayers for efficient inverted polymer solar cells. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Controlling the Orbital Sequence in Individual Cu-Phthalocyanine Molecules

    NARCIS (Netherlands)

    Uhlmann, C.; Swart, I.; Repp, J.

    2013-01-01

    We report on the controlled change of the energetic ordering of molecular orbitals. Negatively charged copper(II)phthalocyanine on NaCl/Cu(100) undergoes a Jahn–Teller distortion that lifts the degeneracy of two frontier orbitals. The energetic order of the levels can be controlled by Au and Ag

  11. Congenital orbital encephalocele, orbital dystopia, and exophthalmos.

    Science.gov (United States)

    Hwang, Kun; Kim, Han Joon

    2012-07-01

    We present here an exceedingly rare variant of a nonmidline basal encephalocele of the spheno-orbital type, and this was accompanied with orbital dystopia in a 56-year-old man. On examination, his left eye was located more inferolaterally than his right eye, and the patient said this had been this way since his birth. The protrusion of his left eye was aggravated when he is tired. His naked visual acuity was 0.7/0.3, and the ocular pressure was 14/12 mm Hg. The exophthalmometry was 10/14 to 16 mm. His eyeball motion was not restricted, yet diplopia was present in all directions. The distance from the midline to the medial canthus was 20/15 mm. The distance from the midline to the midpupillary line was 35/22 mm. The vertical dimension of the palpebral fissure was 12/9 mm. The height difference of the upper eyelid margin was 11 mm, and the height difference of the lower eyelid margin was 8 mm. Facial computed tomography and magnetic resonance imaging showed left sphenoid wing hypoplasia and herniation of the left anterior temporal pole and dura mater into the orbit, and this resulted into left exophthalmos and encephalomalacia in the left anterior temporal pole. To the best of our knowledge, our case is the second case of basal encephalocele and orbital dystopia.

  12. Titan Orbiter Aerorover Mission

    Science.gov (United States)

    Sittler Jr., E. C.; Acuna, M.; Burchell, M. J.; Coates, A.; Farrell, W.; Flasar, M.; Goldstein, B. E.; Gorevan, S.; Hartle, R. E.; Johnson, W. T. K.

    2001-01-01

    We propose a combined Titan orbiter and Titan Aerorover mission with an emphasis on both in situ and remote sensing measurements of Titan's surface, atmosphere, ionosphere, and magnetospheric interaction. The biological aspect of the Titan environment will be emphasized by the mission (i.e., search for organic materials which may include simple organics to 'amono' analogues of amino acids and possibly more complex, lightening detection and infrared, ultraviolet, and charged particle interactions with Titan's surface and atmosphere). An international mission is assumed to control costs. NASA will provide the orbiter, launch vehicle, DSN coverage and operations, while international partners will provide the Aerorover and up to 30% of the cost for the scientific instruments through collaborative efforts. To further reduce costs we propose a single PI for orbiter science instruments and a single PI for Aerorover science instruments. This approach will provide single command/data and power interface between spacecraft and orbiter instruments that will have redundant central DPU and power converter for their instruments. A similar approach could be used for the Aerorover. The mission profile will be constructed to minimize conflicts between Aerorover science, orbiter radar science, orbiter radio science, orbiter imaging science, and orbiter fields and particles (FP) science. Additional information is contained in the original extended abstract.

  13. Orbital and adnexal sarcoidosis

    NARCIS (Netherlands)

    Prabhakaran, Venkatesh C.; Saeed, Perooz; Esmaeli, Bita; Sullivan, Timothy J.; Mcnab, Alan; Davis, Garry; Valenzuela, Alejandra; Leibovitch, Igal; Kesler, Anat; Sivak-Callcott, Jennifer; Hoyama, Erika; Selva, Dinesh

    2007-01-01

    To present the clinical features and management in a series of patients with orbital and adnexal sarcoidosis. This multicenter retrospective study included patients with biopsy-proven noncaseating granuloma involving the orbit or adnexa and evidence of systemic sarcoidosis. Clinical records were

  14. Update on orbital reconstruction.

    Science.gov (United States)

    Chen, Chien-Tzung; Chen, Yu-Ray

    2010-08-01

    Orbital trauma is common and frequently complicated by ocular injuries. The recent literature on orbital fracture is analyzed with emphasis on epidemiological data assessment, surgical timing, method of approach and reconstruction materials. Computed tomographic (CT) scan has become a routine evaluation tool for orbital trauma, and mobile CT can be applied intraoperatively if necessary. Concomitant serious ocular injury should be carefully evaluated preoperatively. Patients presenting with nonresolving oculocardiac reflex, 'white-eyed' blowout fracture, or diplopia with a positive forced duction test and CT evidence of orbital tissue entrapment require early surgical repair. Otherwise, enophthalmos can be corrected by late surgery with a similar outcome to early surgery. The use of an endoscope-assisted approach for orbital reconstruction continues to grow, offering an alternative method. Advances in alloplastic materials have improved surgical outcome and shortened operating time. In this review of modern orbital reconstruction, several controversial issues such as surgical indication, surgical timing, method of approach and choice of reconstruction material are discussed. Preoperative fine-cut CT image and thorough ophthalmologic examination are key elements to determine surgical indications. The choice of surgical approach and reconstruction materials much depends on the surgeon's experience and the reconstruction area. Prefabricated alloplastic implants together with image software and stereolithographic models are significant advances that help to more accurately reconstruct the traumatized orbit. The recent evolution of orbit reconstruction improves functional and aesthetic results and minimizes surgical complications.

  15. Orbital wall fractures

    International Nuclear Information System (INIS)

    Iinuma, Toshitaka; Ishio, Ken-ichirou; Yoshinami, Hiroyoshi; Kuriyama, Jun-ichi; Hirota, Yoshiharu.

    1993-01-01

    A total of 59 cases of mild facial fractures (simple orbital wall fractures, 34 cases, other facial fractures, 25 cases) with the clinical suspects of orbital wall fractures were evaluated both by conventional views (Waters' and Caldwell views) and coronal CT scans. Conventional views were obtained, as an average, after 4 days and CT after 7 days of injuries. Both the medial wall and the floor were evaluated at two sites, i.e., anterior and posterior. The ethmoid-maxillary plate was also included in the study. The degree of fractures was classified as, no fractures, fractures of discontinuity, dislocation and fragmentation. The coronal CT images in bone window condition was used as reference and the findings were compared between conventional views and CT. The correct diagnosis was obtained as follows: orbital floor (anterior, 78%, posterior, 73%), medial orbital wall (anterior, 72%, posterior, 72%) and ethmoid-maxillary plate (64%). The false positive diagnosis was as follows: orbital floor (anterior only, 13%), medial orbital wall (anterior only, 7%) and ethmoid-maxillary plate (11%). The false negative diagnosis was as follows: orbital floor (anterior, 9%, posterior, 10%), medial orbital wall (anterior, 21%, posterior, 28%) and ethmoid-maxillary plate (21%). The results were compared with those of others in the past. (author)

  16. Deceit and dishonesty as practice: the comfort of lying.

    Science.gov (United States)

    Carter, Melody

    2016-07-01

    Lying and deceit are instruments of power, used by social actors in the pursuit of their practices as they seek to maintain social order. All social actors, nurses included, have deceit and dishonesty within their repertoire of practice. Much of this is benign, well intentioned and a function of being sociable and necessary in the pursuit of social order in the healthcare environment. Lying and deceit from a sociological point of view, is a reflection of the different modes of domination that exist within a social space. French philosopher Pierre Bourdieu theorized about the way that symbolic power works within social space. The social structures and the agency of individual actors moving within it are interrelated and interdependent. Bourdieu's ideas will be used to theorize about real clinical experiences where acts of deceit can be identified and a case example will be presented. Nurses are actors in the social space of clinical care, and their world is complex, challenging, and often fraught with the contradictory demands and choices that reflect and influence their behaviours. An exploration of lying and deceit in nursing as an instrument in the modes of domination that persist enables us to challenge some of the assumptions that are made about the motives that cause or tempt nurses to lie as well as to understand the way on which they are sometimes lied to, according to the acts of domination that exist in the field. Lying or acting dishonestly is a powerful act that is intent on retaining stability and social order and could be seen to be a justification of lying and deceit. However, we need to pause and consider, in whose interests are we striving to create social order? Is it in the end about the comfort of patients or for the comfort of professionals? © 2016 John Wiley & Sons Ltd.

  17. Peripheral orbit model

    CERN Document Server

    Hara, Yasuo

    1975-01-01

    Peripheral orbit model, in which an incoming hadron is assumed to revolve in a peripheral orbit around a target hadron, is discussed. The non-diffractive parts of two-body reaction amplitudes of hadrons are expressed in terms of the radius, width an absorptivity of the orbit. The radius of the orbit is about 1 fm and the width of the orbit is determined by the range of the interaction between the hadrons. The model reproduces all available experimental data on differential cross-sections and polarizations of $K^{-}p\\to K^{-}p$ and $\\bar K^{\\circ}n$ reactions for all angles successfully. This contribution is not included in the proceedings since it will appear in Progress of Theoretical Physics Vol. 51 (1974) No 2. Any person interested in the subject may apply for reprints to the author.

  18. Valley-orbit hybrid states in Si quantum dots

    Science.gov (United States)

    Gamble, John; Friesen, Mark; Coppersmith, S. N.

    2013-03-01

    The conduction band for electrons in layered Si nanostructures oriented along (001) has two low-lying valleys. Most theoretical treatments assume that these valleys are decoupled from the long-wavelength physics of electron confinement. In this work, we show that even a minimal amount of disorder (a single atomic step at the quantum well interface) is sufficient to mix valley states and electron orbitals, causing a significant distortion of the long-wavelength electron envelope. For physically realistic electric fields and dot sizes, this valley-orbit coupling impacts all electronic states in Si quantum dots, implying that one must always consider valley-orbit hybrid states, rather than distinct valley and orbital degrees of freedom. We discuss the ramifications of our results on silicon quantum dot qubits. This work was supported in part by ARO (W911NF-08-1-0482) and NSF (DMR-0805045).

  19. Classification of real Lie superalgebras based on a simple Lie algebra, giving rise to interesting examples involving {mathfrak {su}}(2,2)

    Science.gov (United States)

    Guzzo, H.; Hernández, I.; Sánchez-Valenzuela, O. A.

    2014-09-01

    Finite dimensional semisimple real Lie superalgebras are described via finite dimensional semisimple complex Lie superalgebras. As an application of these results, finite dimensional real Lie superalgebras mathfrak {m}=mathfrak {m}_0 oplus mathfrak {m}_1 for which mathfrak {m}_0 is a simple Lie algebra are classified up to isomorphism.

  20. On squares of representations of compact Lie algebras

    Energy Technology Data Exchange (ETDEWEB)

    Zeier, Robert, E-mail: robert.zeier@ch.tum.de [Department Chemie, Technische Universität München, Lichtenbergstrasse 4, 85747 Garching (Germany); Zimborás, Zoltán, E-mail: zimboras@gmail.com [Department of Computer Science, University College London, Gower St., London WC1E 6BT (United Kingdom)

    2015-08-15

    We study how tensor products of representations decompose when restricted from a compact Lie algebra to one of its subalgebras. In particular, we are interested in tensor squares which are tensor products of a representation with itself. We show in a classification-free manner that the sum of multiplicities and the sum of squares of multiplicities in the corresponding decomposition of a tensor square into irreducible representations has to strictly grow when restricted from a compact semisimple Lie algebra to a proper subalgebra. For this purpose, relevant details on tensor products of representations are compiled from the literature. Since the sum of squares of multiplicities is equal to the dimension of the commutant of the tensor-square representation, it can be determined by linear-algebra computations in a scenario where an a priori unknown Lie algebra is given by a set of generators which might not be a linear basis. Hence, our results offer a test to decide if a subalgebra of a compact semisimple Lie algebra is a proper one without calculating the relevant Lie closures, which can be naturally applied in the field of controlled quantum systems.

  1. Ombud’s Corner: a world without lies?

    CERN Multimedia

    Sudeshna Datta-Cockerill

    2016-01-01

    Can a world without lies exist? Are there different types of lies, some more acceptable than others, or is that just an excuse that we use to justify ourselves? What consequences do lies have in the working environment?    If we look in the dictionary for the definition of “lie”, we find: “A lie is a false statement made with deliberate intent to deceive”. This simple definition turns out to be very useful when we feel stuck in intricate conflict situations where we suspect lies to have played a role. Examples may include supervisors presenting a situation in different ways to different colleagues; colleagues withholding information that could be useful to others; reports given in a non-accurate way; and rumours that spread around but cannot be verified. Peter was very keen to lead a particular project. He spoke to his supervisor Philippe who told him that he had in fact already proposed him to the board. When he did not get the job, Peter shared h...

  2. Anti-Kählerian Geometry on Lie Groups

    Science.gov (United States)

    Fernández-Culma, Edison Alberto; Godoy, Yamile

    2018-03-01

    Let G be a Lie group of even dimension and let ( g, J) be a left invariant anti-Kähler structure on G. In this article we study anti-Kähler structures considering the distinguished cases where the complex structure J is abelian or bi-invariant. We find that if G admits a left invariant anti-Kähler structure ( g, J) where J is abelian then the Lie algebra of G is unimodular and ( G, g) is a flat pseudo-Riemannian manifold. For the second case, we see that for any left invariant metric g for which J is an anti-isometry we obtain that the triple ( G, g, J) is an anti-Kähler manifold. Besides, given a left invariant anti-Hermitian structure on G we associate a covariant 3-tensor 𝜃 on its Lie algebra and prove that such structure is anti-Kähler if and only if 𝜃 is a skew-symmetric and pure tensor. From this tensor we classify the real 4-dimensional Lie algebras for which the corresponding Lie group has a left invariant anti-Kähler structure and study the moduli spaces of such structures (up to group isomorphisms that preserve the anti-Kähler structures).

  3. On squares of representations of compact Lie algebras

    International Nuclear Information System (INIS)

    Zeier, Robert; Zimborás, Zoltán

    2015-01-01

    We study how tensor products of representations decompose when restricted from a compact Lie algebra to one of its subalgebras. In particular, we are interested in tensor squares which are tensor products of a representation with itself. We show in a classification-free manner that the sum of multiplicities and the sum of squares of multiplicities in the corresponding decomposition of a tensor square into irreducible representations has to strictly grow when restricted from a compact semisimple Lie algebra to a proper subalgebra. For this purpose, relevant details on tensor products of representations are compiled from the literature. Since the sum of squares of multiplicities is equal to the dimension of the commutant of the tensor-square representation, it can be determined by linear-algebra computations in a scenario where an a priori unknown Lie algebra is given by a set of generators which might not be a linear basis. Hence, our results offer a test to decide if a subalgebra of a compact semisimple Lie algebra is a proper one without calculating the relevant Lie closures, which can be naturally applied in the field of controlled quantum systems

  4. Controllability of linear vector fields on Lie groups

    International Nuclear Information System (INIS)

    Ayala, V.; Tirao, J.

    1994-11-01

    In this paper, we shall deal with a linear control system Σ defined on a Lie group G with Lie algebra g. The dynamic of Σ is determined by the drift vector field which is an element in the normalizer of g in the Lie algebra of all smooth vector field on G and by the control vectors which are elements in g considered as left-invariant vector fields. We characterize the normalizer of g identifying vector fields on G with C ∞ -functions defined on G into g. For this class of control systems we study algebraic conditions for the controllability problem. Indeed, we prove that if the drift vector field has a singularity then the Lie algebra rank condition is necessary for the controllability property, but in general this condition does not determine this property. On the other hand, we show that the rank (ad-rank) condition is sufficient for the controllability of Σ. In particular, we extend the fundamental Kalman's theorem when G is an Abelian connected Lie group. Our work is related with a paper of L. Markus and we also improve his results. (author). 7 refs

  5. Topology of tokamak orbits

    International Nuclear Information System (INIS)

    Rome, J.A.; Peng, Y.K.M.

    1978-09-01

    Guiding center orbits in noncircular axisymmetric tokamak plasmas are studied in the constants of motion (COM) space of (v, zeta, psi/sub m/). Here, v is the particle speed, zeta is the pitch angle with respect to the parallel equilibrium current, J/sub parallels/, and psi/sub m/ is the maximum value of the poloidal flux function (increasing from the magnetic axis) along the guiding center orbit. Two D-shaped equilibria in a flux-conserving tokamak having β's of 1.3% and 7.7% are used as examples. In this space, each confined orbit corresponds to one and only one point and different types of orbits (e.g., circulating, trapped, stagnation and pinch orbits) are represented by separate regions or surfaces in the space. It is also shown that the existence of an absolute minimum B in the higher β (7.7%) equilibrium results in a dramatically different orbit topology from that of the lower β case. The differences indicate the confinement of additional high energy (v → c, within the guiding center approximation) trapped, co- and countercirculating particles whose orbit psi/sub m/ falls within the absolute B well

  6. Harmonically excited orbital variations

    International Nuclear Information System (INIS)

    Morgan, T.

    1985-01-01

    Rephrasing the equations of motion for orbital maneuvers in terms of Lagrangian generalized coordinates instead of Newtonian rectangular cartesian coordinates can make certain harmonic terms in the orbital angular momentum vector more readily apparent. In this formulation the equations of motion adopt the form of a damped harmonic oscillator when torques are applied to the orbit in a variationally prescribed manner. The frequencies of the oscillator equation are in some ways unexpected but can nonetheless be exploited through resonant forcing functions to achieve large secular variations in the orbital elements. Two cases are discussed using a circular orbit as the control case: (1) large changes in orbital inclination achieved by harmonic excitation rather than one impulsive velocity change, and (2) periodic and secular changes to the longitude of the ascending node using both stable and unstable excitation strategies. The implications of these equations are also discussed for both artificial satellites and natural satellites. For the former, two utilitarian orbits are suggested, each exploiting a form of harmonic excitation. 5 refs

  7. The BRST complex and the cohomology of compact lie algebras

    International Nuclear Information System (INIS)

    Holten, J.W. van

    1990-02-01

    The authors construct the BRST and anti-BRST operator for a compact Lie algebra which is a direct sum of abelian and simple ideals. Two different inner products are defined on the ghost space and the hermiticity propeties of the ghost and BRST operators with respect to these inner products are discussed. A decomposition theorem for ghost states is derived and the cohomology of the BRST complex is shown to reduce to the standard Lie-algebra cohomology. The authors show that the cohomology classes of the Lie algebra are given by all invariant anti-symmetric tensors and explain how thse can be obtained as zero-modes of an invariant operator in the representation space of the ghosts. Explicit examples are given. (author) 24 refs

  8. The low-lying collective multipole response of atomic nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Spieker, Mark; Derya, Vera; Hennig, Andreas; Pickstone, Simon G.; Prill, Sarah; Vielmetter, Vera; Weinert, Michael; Wilhelmy, Julius; Zilges, Andreas [Institute for Nuclear Physics, University of Cologne, Cologne (Germany); Petkov, Pavel [Institute for Nuclear Physics, University of Cologne, Cologne (Germany); INRNE, Bulgarian Academy of Sciences, Sofia (Bulgaria); National Institute for Physics and Nuclear Engineering, Bucharest (Romania)

    2016-07-01

    We present experimental results on the low-lying multipole response, which were obtained with the recently established DSA-method in Cologne. Nuclear level lifetimes in the sub-ps regime are extracted by means of centroid-shifts utilizing the (p,p{sup '}γ) reaction at the 10 MV FN-Tandem accelerator in Cologne. The scattered protons are coincidently detected with the deexciting γ rays using the SONIC rate at HORUS detector array, which allows for a precise determination of the reaction kinematics. In addition to the pioneering results on octupole and hexadecapole mixed-symmetry states of {sup 96}Ru, this contribution will feature new results on low-lying quadrupole-octupole coupled states and on the low-lying E2 strength of {sup 112,114}Sn, which was recently discussed to be generated due to a quadrupole-type oscillation of the neutron skin against the isospin-saturated core.

  9. Discussions About Lying With An Ethical Reasoning Robot

    DEFF Research Database (Denmark)

    Lindner, Felix; Wächter, Laura; Bentzen, Martin Mose

    2017-01-01

    The conversational ethical reasoning robot Immanuel is presented. Immanuel is capable of defending multiple ethical views on morally delicate situations. A study was conducted to evaluate the acceptance of Immanuel. The participants had a conversation with the robot on whether lying is permissibile...... in a given situation. The robot first signaled uncertainty about whether lying is right or wrong in the situation, then disagreed with the participant’s view, and finally asked for justification. The results indicate that participants with a higher tendency to utilitarian judgments are initially more certain...... about their view as compared to participants with a higher tendency to deontological judgments. These differences vanish at the end of the dialogue. Lying is defended and argued against by both utilitarian and deontologically oriented participants. The diversity of the reported arguments gives an idea...

  10. Computing nilpotent quotients in finitely presented Lie rings

    Directory of Open Access Journals (Sweden)

    Csaba Schneider

    1997-12-01

    Full Text Available A nilpotent quotient algorithm for finitely presented Lie rings over Z (and Q is described. The paper studies the graded and non-graded cases separately. The algorithm computes the so-called nilpotent presentation for a finitely presented, nilpotent Lie ring. A nilpotent presentation consists of generators for the abelian group and the products expressed as linear combinations for pairs formed by generators. Using that presentation the word problem is decidable in L. Provided that the Lie ring L is graded, it is possible to determine the canonical presentation for a lower central factor of L. Complexity is studied and it is shown that optimising the presentation is NP-hard. Computational details are provided with examples, timing and some structure theorems obtained from computations. Implementation in C and GAP interface are available.

  11. Homotopy Lie algebras associated with a proto-bialgebra

    International Nuclear Information System (INIS)

    Bangoura, Momo

    2003-10-01

    Motivated by the search for examples of homotopy Lie algebras, to any Lie proto-bialgebra structure on a finite-dimensional vector space F, we associate two homotopy Lie algebra structures defined on the suspension of the exterior algebra of F and that of its dual F*, respectively, with a 0-ary map corresponding to the image of the empty set. In these algebras, all n-ary brackets for n ≥ 4 vanish. More generally, to any element of odd degree in Λ(F*+F), we associate a set of n-ary skew-symmetric mappings on the suspension of ΛF (resp. Λ F*), which satisfy the generalized Jacobi identities if the given element is of square zero. (author)

  12. Quark Orbital Angular Momentum

    Directory of Open Access Journals (Sweden)

    Burkardt Matthias

    2015-01-01

    Full Text Available Definitions of orbital angular momentum based on Wigner distributions are used as a framework to discuss the connection between the Ji definition of the quark orbital angular momentum and that of Jaffe and Manohar. We find that the difference between these two definitions can be interpreted as the change in the quark orbital angular momentum as it leaves the target in a DIS experiment. The mechanism responsible for that change is similar to the mechanism that causes transverse single-spin asymmetries in semi-inclusive deep-inelastic scattering.

  13. Thrombosis of orbital varices

    International Nuclear Information System (INIS)

    Boschi Oyhenart, J.; Tenyi, A.; Boschi Pau, J.

    2002-01-01

    Orbital varices are venous malformations produced by an abnormal dilatation of one or more orbital veins, probably associated with congenital weakness of the vascular wall. They are rare lesions, usually occurring in young patients, that produce intermittent proptosis related to the increase in the systemic venous pressure. The presence of hemorrhage or thrombosis is associated with rapid development of proptosis, pain and decreased ocular motility. We report the cases of two adult patients with orbital varices complicated by thrombosis in whom the diagnosis was based on computed tomography. The ultrasound and magnetic resonance findings are also discussed. (Author) 16 refs

  14. Prospects of functional Magnetic Resonance Imaging as lie detector

    Directory of Open Access Journals (Sweden)

    Elena eRusconi

    2013-09-01

    Full Text Available Following the demise of the polygraph, supporters of assisted scientific lie detection tools have enthusiastically appropriated neuroimaging technologies as the savior of scientifically verifiable lie detection in the courtroom (Gerard, 2008: 5; however, such enthusiasm may prove premature. For in nearly every article published by independent researchers in peer reviewed journals, the respective authors acknowledge that fMRI research, processes, and technology are insufficiently developed and understood for gatekeepers to even consider introducing these neuroimaging measures into criminal courts as they stand today for the purpose of determining the veracity of statements made. Regardless of how favorable their analyses of fMRI or its future potential, they all acknowledge the presence of issues yet to be resolved. Even assuming a future where these issues are resolved and an appropriate fMRI lie-detection process is developed, its integration into criminal trials is not assured for the very success of such a future system may necessitate its exclusion from courtrooms on the basis of existing legal and ethical prohibitions. In this piece, aimed for a multidisciplinary readership, we seek to highlight and bring together the multitude of hurdles which would need to be successfully overcome before fMRI can (if ever be a viable applied lie detection system. We argue that the current status of fMRI studies on lie detection meets neither basic legal nor scientific standards. We identify four general classes of hurdles (scientific, legal and ethical, operational, and social and provide an overview on the stages and operations involved in fMRI studies, as well as the difficulties of translating these laboratory protocols into a practical criminal justice environment. It is our overall conclusion that fMRI is unlikely to constitute a viable lie detector for criminal courts.

  15. Freestall maintenance: effects on lying behavior of dairy cattle.

    Science.gov (United States)

    Drissler, M; Gaworski, M; Tucker, C B; Weary, D M

    2005-07-01

    In a series of 3 experiments, we documented how sand-bedding depth and distribution changed within freestalls after new bedding was added and the effect of these changes on lying behavior. In experiment 1, we measured changes in bedding depth over a 10-d period at 43 points in 24 freestalls. Change in depth of sand was the greatest the day after new sand was added and decreased over time. Over time, the stall surface became concave, and the deepest part of the stall was at the center. Based on the results of experiment 1, we measured changes in lying behavior when groups of cows had access to freestalls with sand bedding that was 0, 3.5, 5.2, or 6.2 cm at the deepest point, below the curb, while other dimensions remained fixed. We found that daily lying time was 1.15 h shorter in stalls with the lowest levels of bedding compared with stalls filled with bedding. Indeed, for every 1-cm decrease in bedding, cows spent 11 min less time lying down during each 24-h period. In a third experiment, we imposed 4 treatments that reflected the variation in sand depth within stalls: 0, 6.2, 9.9, and 13.7 cm below the curb. Again, lying times reduced with decreasing bedding, such that cows using the stalls with the least amount of bedding (13.7 cm below curb) spent 2.33 h less time per day lying down than when housed with access to freestalls filled with sand (0 cm below curb).

  16. Canonical representations of the Lie superalgebra osp(1,4)

    International Nuclear Information System (INIS)

    Blank, J.; Havlicek, M.; Lassner, W.; Bednar, M.

    1981-06-01

    The method for constructing infinite dimensional representations of Lie superalgebras proposed by the authors recently is applied to the superalgebra osp(1,4). Explicit formulae for its generators in terms of two or three pairs of operators fulfilling the canonical commutation relations, at most one pair of operators fulfilling the canonical anticommutation relations and at most one real parameter are obtained. The generators of the Lie subalgebra sp(4,IR) contains osp(1,4) are represented skew-symmetrically and both Casimir operators are equal to multiples of the unity operator. (author)

  17. The Jordan structure of lie and Kac-Moody algebras

    International Nuclear Information System (INIS)

    Ferreira, L.A.; Gomes, J.F.; Teotonio Sobrinho, P.; Zimerman, A.H.

    1989-01-01

    A precise relation between the structures of Lie and Jordan algebras by presenting a method of constructing one type of algebra from the other is established. The method differs in some aspects of the Tits construction and Jordan pairs. The examples of the Lie algebras associated to simple Jordan algebras M m (n ) and Clifford algebras are discussed in detail. This approach will shed light on the role of the realizations of Jordan algebras through some types of Fermi fields used in the construction of Kac-Moodey and Virasoro algebras as well as its relevance in the study of some aspects of conformal fields theories. (author)

  18. Lie algebra in quantum physics by means of computer algebra

    OpenAIRE

    Kikuchi, Ichio; Kikuchi, Akihito

    2017-01-01

    This article explains how to apply the computer algebra package GAP (www.gap-system.org) in the computation of the problems in quantum physics, in which the application of Lie algebra is necessary. The article contains several exemplary computations which readers would follow in the desktop PC: such as, the brief review of elementary ideas of Lie algebra, the angular momentum in quantum mechanics, the quark eight-fold way model, and the usage of Weyl character formula (in order to construct w...

  19. Application of Lie group analysis in geophysical fluid dynamics

    CERN Document Server

    Ibragimov, Ranis

    2011-01-01

    This is the first monograph dealing with the applications of the Lie group analysis to the modeling equations governing internal wave propagation in the deep ocean. A new approach to describe the nonlinear interactions of internal waves in the ocean is presented. While the central idea of the book is to investigate oceanic internal waves through the prism of Lie group analysis, it is also shown for the first time that internal wave beams, representing exact solutions to the equation of motion of stratified fluid, can be found by solving the given model as invariant solutions of nonlinear equat

  20. Observability of linear control systems on Lie groups

    International Nuclear Information System (INIS)

    Ayala, V.; Hacibekiroglu, A.K.

    1995-01-01

    In this paper, we study the observability problem for a linear control system Σ on a Lie group G. The drift vector field of Σ is an infinitesimal automorphism of G and the control vectors are elements in the Lie algebra of G. We establish algebraic conditions to characterize locally and globally observability for Σ. As in the linear case on R n , these conditions are independent of the control vector. We give an algorithm on the co-tangent bundle of G to calculate the equivalence class of the neutral element. (author). 6 refs

  1. Photoionization and molecular structure

    International Nuclear Information System (INIS)

    Palma, A.

    1983-01-01

    A presentation is here given of the theoretical work on photoionization and molecular structure carried out by the author and coworkers. The implications of the photoionization process on the molecular geometry are emphasized. In particular, the ionization effect on deep orbitals is considered and it is shown that, contrary to traditional thinking, these orbitals have relevant effects on the molecular geometry. The problem of calculating photoionization relative intensities for the full spectrum is also considered, and the results of the present model are compared with experimental and other theoretical results. (author)

  2. Congenital orbital teratoma.

    Science.gov (United States)

    Aiyub, Shereen; Chan, Wengonn; Szetu, John; Sullivan, Laurence J; Pater, John; Cooper, Peter; Selva, Dinesh

    2013-12-01

    We present a case of mature congenital orbital teratoma managed with lid-sparing exenteration and dermis fat graft. This is a case report on the management of congenital orbital teratoma. A full-term baby was born in Fiji with prolapsed right globe which was surrounded by a nonpulsatile, cystic mass. Clinical and imaging features were consistent with congenital orbital teratoma. Due to limited surgical expertise, the patient was transferred to Adelaide, Australia for further management. The patient underwent a lid-sparing exenteration with frozen section control of the apical margin. A dermis fat graft from the groin was placed beneath the lid skin to provide volume. Histopathology revealed mature tissues from each of the three germ cell layers which confirmed the diagnosis of mature teratoma. We describe the successful use of demis fat graft in socket reconstruction following lid-sparing exenteration for congenital orbital teratoma.

  3. Congenital orbital teratoma

    Directory of Open Access Journals (Sweden)

    Shereen Aiyub

    2013-01-01

    Full Text Available We present a case of mature congenital orbital teratoma managed with lid-sparing exenteration and dermis fat graft. This is a case report on the management of congenital orbital teratoma. A full-term baby was born in Fiji with prolapsed right globe which was surrounded by a nonpulsatile, cystic mass. Clinical and imaging features were consistent with congenital orbital teratoma. Due to limited surgical expertise, the patient was transferred to Adelaide, Australia for further management. The patient underwent a lid-sparing exenteration with frozen section control of the apical margin. A dermis fat graft from the groin was placed beneath the lid skin to provide volume. Histopathology revealed mature tissues from each of the three germ cell layers which confirmed the diagnosis of mature teratoma. We describe the successful use of demis fat graft in socket reconstruction following lid-sparing exenteration for congenital orbital teratoma.

  4. PS Booster Orbit Correction

    CERN Document Server

    Chanel, M; Rumolo, G; Tomás, R; CERN. Geneva. AB Department

    2008-01-01

    At the end of the 2007 run, orbit measurements were carried out in the 4 rings of the PS Booster (PSB) for different working points and beam energies. The aim of these measurements was to provide the necessary input data for a PSB realignment campaign during the 2007/2008 shutdown. Currently, only very few corrector magnets can be operated reliably in the PSB; therefore the orbit correction has to be achieved by displacing (horizontally and vertically) and/or tilting some of the defocusing quadrupoles (QDs). In this report we first describe the orbit measurements, followed by a detailed explanation of the orbit correction strategy. Results and conclusions are presented in the last section.

  5. Epitaxially Grown Films of Standing and Lying Pentacene Molecules on Cu(110) Surfaces

    Science.gov (United States)

    2011-01-01

    Here, it is shown that pentacene thin films (30 nm) with distinctively different crystallographic structures and molecular orientations can be grown under essentially identical growth conditions in UHV on clean Cu(110) surfaces. By X-ray diffraction, we show that the epitaxially oriented pentacene films crystallize either in the “thin film” phase with standing molecules or in the “single crystal” structure with molecules lying with their long axes parallel to the substrate. The morphology of the samples observed by atomic force microscopy shows an epitaxial alignment of pentacene crystallites, which corroborates the molecular orientation observed by X-ray diffraction pole figures. Low energy electron diffraction measurements reveal that these dissimilar growth behaviors are induced by subtle differences in the monolayer structures formed by slightly different preparation procedures. PMID:21479111

  6. Local orbit feedback

    International Nuclear Information System (INIS)

    Anon.

    1991-01-01

    Critically aligned experiments are sensitive to small changes in the electron beam orbit. At the NSLS storage rings, the electron beam and photon beam motions have been monitored over the past several years. In the survey conducted in 1986 by the NSLS Users Executive Committee, experimenters requested the vertical beam position variation and the vertical angle variation, within a given fill, remain within 10 μm and 10 μr, respectively. This requires improvement in the beam stability by about one order of magnitude. At the NSLS and SSRL storage rings, the beam that is originally centered on the position monitor by a dc orbit correction is observed to have two kinds of motion: a dc drift over a storage period of several hours and a beam bounce about its nominal position. These motions are a result of the equilibrium orbit not being held perfectly stable due to time-varying errors introduced into the magnetic guide field by power supplies, mechanical vibration of the magnets, cooling water temperature variations, etc. The approach to orbit stabilization includes (1) identifying and suppressing as many noise sources on the machine as possible, (2) correcting the beam position globally (see Section 6) by controlling a number of correctors around the circumference of the machine, and (3) correcting the beam position and angle at a given source location by position feedback using local detectors and local orbit bumps. The third approach, called Local Orbit Feedback will be discussed in this section

  7. Deformations of classical Lie algebras with homogeneous root system in characteristic two. I

    International Nuclear Information System (INIS)

    Chebochko, N G

    2005-01-01

    Spaces of local deformations of classical Lie algebras with a homogeneous root system over a field K of characteristic 2 are studied. By a classical Lie algebra over a field K we mean the Lie algebra of a simple algebraic Lie group or its quotient algebra by the centre. The description of deformations of Lie algebras is interesting in connection with the classification of the simple Lie algebras.

  8. Still Misinterpreting Lie Scales: Reply to Feldman’s Rejoinder

    NARCIS (Netherlands)

    de Vries, R.E.; Hilbig, B.E.; Zettler, I.; Dunlop, P.D.; Holtrop, D.J.; Kibeom, Lee; Ashton, M.C.

    2018-01-01

    Despite convincing counterevidence, misinterpretation of so-called Impression Management, Social Desirability, or Lie scales in low-stakes settings seems to persist. In this reply to an ongoing discussion with Feldman and colleagues (De Vries et al., 2017; Feldman, in press; Feldman et al., 2017),

  9. The Lie algebra of the N=2-string

    International Nuclear Information System (INIS)

    Kugel, K.

    2006-01-01

    The theory of generalized Kac-Moody algebras is a generalization of the theory of finite dimensional simple Lie algebras. The physical states of some compactified strings give realizations of generalized Kac-Moody algebras. For example the physical states of a bosonic string moving on a 26 dimensional torus form a generalized Kac-Moody algebra and the physical states of a N=1 string moving on a 10 dimensional torus form a generalized Kac-Moody superalgebra. A natural question is whether the physical states of the compactified N=2-string also realize such an algebra. In this thesis we construct the Lie algebra of the compactified N=2-string, study its properties and show that it is not a generalized Kac-Moody algebra. The Fock space of a N=2-string moving on a 4 dimensional torus can be described by a vertex algebra constructed from a rational lattice of signature (8,4). Here 6 coordinates with signature (4,2) come from the matter part and 6 coordinates with signature (4,2) come from the ghost part. The physical states are represented by the cohomology of the BRST-operator. The vertex algebra induces a product on the vector space of physical states that defines the structure of a Lie algebra on this space. This Lie algebra shares many properties with generalized Kac-Moody algebra but we will show that it is not a generalized Kac-Moody algebra. (orig.)

  10. Canonical realizations of B2 approximately C2 Lie algebras

    International Nuclear Information System (INIS)

    Iosifescu, M.; Scutaru, H.

    1982-12-01

    Canonical realizations associated to subrepresentations of ad x ad, for B 2 apppoximately C 2 semisimple Lie algebras, have been determined. An algebraic foundation has been obtained for the constraints satisfied by the dinamical variables of the classical limit of the generalized Helium problem. (authors)

  11. Galois Theory of Differential Equations, Algebraic Groups and Lie Algebras

    NARCIS (Netherlands)

    Put, Marius van der

    1999-01-01

    The Galois theory of linear differential equations is presented, including full proofs. The connection with algebraic groups and their Lie algebras is given. As an application the inverse problem of differential Galois theory is discussed. There are many exercises in the text.

  12. The application of Lie algebra techniques to beam transport design

    International Nuclear Information System (INIS)

    Irwin, J.

    1990-01-01

    Using a final focus system for high-energy linear colliders as an example of a beam transport system, we illustrate for each element, and for the interplay of elements, the connection of Lie algebra techniques with usual optical analysis methods. Our analysis describes, through fourth order, the calculation and compensation of all important aberrations. (orig.)

  13. Versal deformation of the Lie algebra $L_2$

    NARCIS (Netherlands)

    Fialowski, A.; Post, Gerhard F.

    1999-01-01

    We investigate deformations of the infinite dimensional vector field Lie algebra spanned by the fields $e_i = z^{i+1}d/dz$, where $i \\ge 2 $. The goal is to describe the base of a ``versal'' deformation; such a versal deformation induces all the other nonequivalent deformations and solves the

  14. Versal deformation of the Lie algebra L_2

    NARCIS (Netherlands)

    Post, Gerhard F.; Fialowski, Alice

    2001-01-01

    We investigate deformations of the infinite-dimensional vector-field Lie algebra spanned by the fields ei = zi + 1d/dz, where i ≥ 2. The goal is to describe the base of a “versal” deformation; such a versal deformation induces all the other nonequivalent deformations and solves the deformation

  15. On the structure of graded transitive Lie algebras

    NARCIS (Netherlands)

    Post, Gerhard F.

    2000-01-01

    We study finite-dimensional Lie algebras ${\\mathfrak L}$ of polynomial vector fields in $n$ variables that contain the vector fields $\\dfrac{\\partial}{\\partial x_i} \\; (i=1,\\ldots, n)$ and $x_1\\dfrac{\\partial}{\\partial x_1}+ \\dots + x_n\\dfrac{\\partial}{\\partial x_n}$. We show that the maximal ones

  16. Continual Lie algebras and noncommutative counterparts of exactly solvable models

    Science.gov (United States)

    Zuevsky, A.

    2004-01-01

    Noncommutative counterparts of exactly solvable models are introduced on the basis of a generalization of Saveliev-Vershik continual Lie algebras. Examples of noncommutative Liouville and sin/h-Gordon equations are given. The simplest soliton solution to the noncommutative sine-Gordon equation is found.

  17. Core excitations to the low lying states of thallium isotopes

    International Nuclear Information System (INIS)

    Gruenbaum, L.; Tomaselli, M.; Herold, D.

    1977-08-01

    The admixture of core excitations to the low lying states of A = 203 and A = 205 thallium isotopes has been calculated. The wave functions obtained reproduce the electromagnetic properties as well as the hyperfine splittings and the isomershifts of both thallium isotopes. (orig.) [de

  18. A note on the Lie symmetries of complex partial differential

    Indian Academy of Sciences (India)

    Folklore suggests that the split Lie-like operators of a complex partial differential equation are symmetries of the split system of real partial differential equations. However, this is not the case generally. We illustrate this by using the complex heat equation, wave equation with dissipation, the nonlinear Burgers equation and ...

  19. Cluster X-varieties, amalgamation, and Poisson-Lie groups

    DEFF Research Database (Denmark)

    Fock, V. V.; Goncharov, A. B.

    2006-01-01

    In this paper, starting from a split semisimple real Lie group G with trivial center, we define a family of varieties with additional structures. We describe them as cluster χ-varieties, as defined in [FG2]. In particular they are Poisson varieties. We define canonical Poisson maps of these varie...

  20. Decay properties of high-lying single-particles modes

    NARCIS (Netherlands)

    Beaumel, D; Fortier, S; Gales, S; Guillot, J; LangevinJoliot, H; Laurent, H; Maison, JM; Vernotte, J; Bordewijck, J; Brandenburg, S; Krasznahorkay, A; Crawley, GM; Massolo, CP; Renteria, M; Khendriche, A

    1996-01-01

    The neutron decay of high-lying single-particle states in Ni-64, Zr-90, Sn-120 and (208)pb excited by means of the (alpha,He-3) reaction has been investigated at 120 MeV incident energy using the multidetector EDEN. The characteristics of this reaction are studied using inclusive spectra and angular