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

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

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.

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.

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.

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.

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.

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.

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.

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)

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

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...

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.

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...

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.

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.

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.

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

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

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

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

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.)

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.

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.

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

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)

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...

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.

[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....

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.

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.

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

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

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

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)

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

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.

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).

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.

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...

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

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.

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

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.

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)

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...

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

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)

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

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.

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.

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.

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.

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.

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.

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

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.

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)

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.

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

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.

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.

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).

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)

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...

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)

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.

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

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)

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…

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.

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

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.

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...

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.

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.

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.

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

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.

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

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 ...

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

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.

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)

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.

Antisymmetrized molecular dynamics studies for exotic clustering phenomena in neutron-rich nuclei

Energy Technology Data Exchange (ETDEWEB)

Kimura, M. [Hokkaido University, Department of Physics, Sapporo (Japan); Hokkaido University, Nuclear Reaction Data Centre, Faculty of Science, Sapporo (Japan); Suhara, T. [Matsue College of Technology, Matsue (Japan); Kanada-En' yo, Y. [Kyoto University, Department of Physics, Kyoto (Japan)

2016-12-15

We present a review of recent works on clustering phenomena in unstable nuclei studied by antisymmetrized molecular dynamics (AMD). The AMD studies in these decades have uncovered novel types of clustering phenomena brought about by the excess neutrons. Among them, this review focuses on the molecule-like structure of unstable nuclei. One of the earliest discussions on the clustering in unstable nuclei was made for neutron-rich Be and B isotopes. AMD calculations predicted that the ground state clustering is enhanced or reduced depending on the number of excess neutrons. Today, the experiments are confirming this prediction as the change of the proton radii. Behind this enhancement and reduction of the clustering, there are underlying shell effects called molecular and atomic orbits. These orbits form covalent and ionic bonding of the clusters analogous to the atomic molecules. It was found that this ''molecular-orbit picture'' reasonably explains the low-lying spectra of Be isotopes. The molecular-orbit picture is extended to other systems having parity asymmetric cluster cores and to the three cluster systems. O and Ne isotopes are the candidates of the former, while the 3α linear chains in C isotopes are the latter. For both subjects, many intensive studies are now in progress. We also pay a special attention to the observables which are the fingerprint of the clustering. In particular, we focus on the monopole and dipole transitions which are recently regarded as good probe for the clustering. We discuss how they have and will reveal the exotic clustering. (orig.)

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

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.

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.

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)

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.

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.

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...

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

"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.

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)

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.

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.

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

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.

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

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)

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.

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

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

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

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.

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)

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.

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.

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)

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

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...

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.

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)

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

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.

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.

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...

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.

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.

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.

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

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).

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

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.

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...

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

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.

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…

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

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.

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

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.

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.

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.

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

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.

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)

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

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.

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

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..

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...

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

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.

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.

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.

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)

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

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...

Nuclear molecular halo: the ubiquitous occurrence of van der Waals molecular states near threshold in molecular, nuclear and particle physics

International Nuclear Information System (INIS)

Gai, Moshe

1999-01-01

The observation of large E1 strength near threshold in the electromagnetic dissociation of 11 Li poses a fundamental question: Is the large E1 strength due to the threshold or is it due to a low lying E1 state? Such molecular cluster states were observed in 18 O and in several nuclei near the drip line. We discuss the nature of the threshold effect as well as review the situation in Molecular (and Particle Physics) where such Molecular States are observed near the dissociation limit. We suggest that the situation in 11 Li is reminiscent of the argon-benzene molecule where the argon atom is loosely bound by a polarization (van der Waals) mechanism and thus leads to a very extended object lying near the dissociation limit. Such states are also suggested to dominate the structure of mesons [α 0 (980), f 0 (975)] and baryons [λ(1405)] with proposed Kaon molecular structure (Dalitz) near threshold. The inspection of such states throughout Physics allows us to gain insight into this phenomenon and suggest that a new collective Molecular Dipole Degree of Freedom plays a major role in the structure of hadrons (halo nuclei, mesons and baryons), and that quantitative tools such as the E1 Molecular Sum Rule are useful for elucidating the nature of the observed low lying E1 strength in halo nuclei. (author)

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.

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

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.

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.

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

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

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.

Spin-orbital superexchange physics emerging from interacting oxygen molecules in KO2

International Nuclear Information System (INIS)

Solovyev, I V

2008-01-01

We propose that the spin-orbital-lattice coupled phenomena, widely known for the transition-metal oxides, can be realized in molecular solids, comprising of orbitally degenerate magnetic O 2 - ions. KO 2 is one such system. Using the first-principles electronic structure calculations, we set-up an effective spin-orbital superexchange model for the low-energy molecular bands and argue that many anomalous properties of KO 2 indeed replicate the status of its orbital system in different temperature regimes

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...

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 ...

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...

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.

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…

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…

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.

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.

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.

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

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...

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

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

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)

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.

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

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

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

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

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.

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.

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

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.

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.

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

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.

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

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

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

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

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.

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,…

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...

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.

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)

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. 

Using periodic orbits to compute chaotic transport rates between resonance zones

Science.gov (United States)

Sattari, Sulimon; Mitchell, Kevin A.

2017-11-01

Transport properties of chaotic systems are computable from data extracted from periodic orbits. Given a sufficient number of periodic orbits, the escape rate can be computed using the spectral determinant, a function that incorporates the eigenvalues and periods of periodic orbits. The escape rate computed from periodic orbits converges to the true value as more and more periodic orbits are included. Escape from a given region of phase space can be computed by considering only periodic orbits that lie within the region. An accurate symbolic dynamics along with a corresponding partitioning of phase space is useful for systematically obtaining all periodic orbits up to a given period, to ensure that no important periodic orbits are missing in the computation. Homotopic lobe dynamics (HLD) is an automated technique for computing accurate partitions and symbolic dynamics for maps using the topological forcing of intersections of stable and unstable manifolds of a few periodic anchor orbits. In this study, we apply the HLD technique to compute symbolic dynamics and periodic orbits, which are then used to find escape rates from different regions of phase space for the Hénon map. We focus on computing escape rates in parameter ranges spanning hyperbolic plateaus, which are parameter intervals where the dynamics is hyperbolic and the symbolic dynamics does not change. After the periodic orbits are computed for a single parameter value within a hyperbolic plateau, periodic orbit continuation is used to compute periodic orbits over an interval that spans the hyperbolic plateau. The escape rates computed from a few thousand periodic orbits agree with escape rates computed from Monte Carlo simulations requiring hundreds of billions of orbits.

Denjoy minimal sets and Birkhoff periodic orbits for non-exact monotone twist maps

Science.gov (United States)

Qin, Wen-Xin; Wang, Ya-Nan

2018-06-01

A non-exact monotone twist map φbarF is a composition of an exact monotone twist map φ bar with a generating function H and a vertical translation VF with VF ((x , y)) = (x , y - F). We show in this paper that for each ω ∈ R, there exists a critical value Fd (ω) ≥ 0 depending on H and ω such that for 0 ≤ F ≤Fd (ω), the non-exact twist map φbarF has an invariant Denjoy minimal set with irrational rotation number ω lying on a Lipschitz graph, or Birkhoff (p , q)-periodic orbits for rational ω = p / q. Like the Aubry-Mather theory, we also construct heteroclinic orbits connecting Birkhoff periodic orbits, and show that quasi-periodic orbits in these Denjoy minimal sets can be approximated by periodic orbits. In particular, we demonstrate that at the critical value F =Fd (ω), the Denjoy minimal set is not uniformly hyperbolic and can be approximated by smooth curves.

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.

Molecular heterojunctions of oligo(phenylene ethynylene)s with linear to cruciform framework

DEFF Research Database (Denmark)

Wei, Zhongming; Hansen, Tim; Santella, Marco

2015-01-01

Electrical transport properties of molecular junctions are fundamentally affected by the energy alignment between molecular frontier orbitals (highest occupied molecular orbital (HOMO) or lowest unoccupied molecular orbital (LUMO)) and Fermi level (or work function) of electrode metals. Dithiaful......Electrical transport properties of molecular junctions are fundamentally affected by the energy alignment between molecular frontier orbitals (highest occupied molecular orbital (HOMO) or lowest unoccupied molecular orbital (LUMO)) and Fermi level (or work function) of electrode metals......-tetrathiafulvalene (TTF) can form good self-assembled monolayers (SAMs) on Au substrates. Molecular heterojunctions based on these SAMs are investigated using conducting probe-atomic force microscopy with different tips (Ag, Au, and Pt) and Fermi levels. The calibrated conductance values follow the sequence OPE3-TTF...... > OPE3-DTF > OPE3 irrespective of the tip metal. Rectification properties (or diode behavior) are observed in case of the Ag tip for which the work function is furthest from the HOMO levels of the OPE3s. Quantum chemical calculations of the transmission qualitatively agree with the experimental data...

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.

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

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)

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.

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

Enhanced spin polarization of elastic electron scattering from alkaline-earth-metal atoms in Ramsauer-Townsend and low-lying shape resonance regions

International Nuclear Information System (INIS)

Yuan, J.; Zhang, Z.

1993-01-01

Spin polarizations (SP's) of elastic electron scattering from alkaline-earth-metal atoms in Ramsauer-Townsend (RT) and low-lying shape resonance (SR) regions are calculated using a relativistic method. The detailed SP distributions both with scattering angle and with electron energy are presented via the energy- and angle-dependent surfaces of SP parameters. It is shown that the SP effects of the collisions of electrons with Ca, Sr, and Ba atoms in the RT region are significant in a considerable area on the energy-angle plane and that the spin-orbit interaction is well increased around the low-lying p-wave SR states of Be and Mg and the d-wave SR states of Ca, Sr, and Ba

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

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.

Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory

Science.gov (United States)

Bozkaya, Uǧur; Turney, Justin M.; Yamaguchi, Yukio; Schaefer, Henry F.; Sherrill, C. David

2011-09-01

Using a Lagrangian-based approach, we present a more elegant derivation of the equations necessary for the variational optimization of the molecular orbitals (MOs) for the coupled-cluster doubles (CCD) method and second-order Møller-Plesset perturbation theory (MP2). These orbital-optimized theories are referred to as OO-CCD and OO-MP2 (or simply "OD" and "OMP2" for short), respectively. We also present an improved algorithm for orbital optimization in these methods. Explicit equations for response density matrices, the MO gradient, and the MO Hessian are reported both in spin-orbital and closed-shell spin-adapted forms. The Newton-Raphson algorithm is used for the optimization procedure using the MO gradient and Hessian. Further, orbital stability analyses are also carried out at correlated levels. The OD and OMP2 approaches are compared with the standard MP2, CCD, CCSD, and CCSD(T) methods. All these methods are applied to H2O, three diatomics, and the O_4^+ molecule. Results demonstrate that the CCSD and OD methods give nearly identical results for H2O and diatomics; however, in symmetry-breaking problems as exemplified by O_4^+, the OD method provides better results for vibrational frequencies. The OD method has further advantages over CCSD: its analytic gradients are easier to compute since there is no need to solve the coupled-perturbed equations for the orbital response, the computation of one-electron properties are easier because there is no response contribution to the particle density matrices, the variational optimized orbitals can be readily extended to allow inactive orbitals, it avoids spurious second-order poles in its response function, and its transition dipole moments are gauge invariant. The OMP2 has these same advantages over canonical MP2, making it promising for excited state properties via linear response theory. The quadratically convergent orbital-optimization procedure converges quickly for OMP2, and provides molecular properties that

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

Spin-orbit qubit in a semiconductor nanowire.

Science.gov (United States)

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

2010-12-23

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 spintronics. Even at the level of single electrons, the spin-orbit interaction has proven promising for coherent spin rotations. Here we implement a spin-orbit quantum bit (qubit) in an indium arsenide nanowire, where the spin-orbit interaction is so strong that spin and motion can no longer be separated. In this regime, we realize fast qubit rotations and universal single-qubit control using only electric fields; the qubits are hosted in single-electron quantum dots that are individually addressable. We enhance coherence by dynamically decoupling the qubits from the environment. Nanowires offer various advantages for quantum computing: they can serve as one-dimensional templates for scalable qubit registers, and it is possible to vary the material even during wire growth. Such flexibility can be used to design wires with suppressed decoherence and to push semiconductor qubit fidelities towards error correction levels. Furthermore, electrical dots can be integrated with optical dots in p-n junction nanowires. The coherence times achieved here are sufficient for the conversion of an electronic qubit into a photon, which can serve as a flying qubit for long-distance quantum communication.

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.

Illustrating Concepts in Physical Organic Chemistry with 3D Printed Orbitals

Science.gov (United States)

Robertson, Michael J.; Jorgensen, William L.

2015-01-01

Orbital theory provides a powerful tool for rationalizing and understanding many phenomena in chemistry. In most introductory chemistry courses, students are introduced to atomic and molecular orbitals in the form of two-dimensional drawings. In this work, we describe a general method for producing 3D printing files of orbital models that can be…

Molecular design of photovoltaic materials for polymer solar cells: toward suitable electronic energy levels and broad absorption.

Science.gov (United States)

Li, Yongfang

2012-05-15

Bulk heterojunction (BHJ) polymer solar cells (PSCs) sandwich a blend layer of conjugated polymer donor and fullerene derivative acceptor between a transparent ITO positive electrode and a low work function metal negative electrode. In comparison with traditional inorganic semiconductor solar cells, PSCs offer a simpler device structure, easier fabrication, lower cost, and lighter weight, and these structures can be fabricated into flexible devices. But currently the power conversion efficiency (PCE) of the PSCs is not sufficient for future commercialization. The polymer donors and fullerene derivative acceptors are the key photovoltaic materials that will need to be optimized for high-performance PSCs. In this Account, I discuss the basic requirements and scientific issues in the molecular design of high efficiency photovoltaic molecules. I also summarize recent progress in electronic energy level engineering and absorption spectral broadening of the donor and acceptor photovoltaic materials by my research group and others. For high-efficiency conjugated polymer donors, key requirements are a narrower energy bandgap (E(g)) and broad absorption, relatively lower-lying HOMO (the highest occupied molecular orbital) level, and higher hole mobility. There are three strategies to meet these requirements: D-A copolymerization for narrower E(g) and lower-lying HOMO, substitution with electron-withdrawing groups for lower-lying HOMO, and two-dimensional conjugation for broad absorption and higher hole mobility. Moreover, better main chain planarity and less side chain steric hindrance could strengthen π-π stacking and increase hole mobility. Furthermore, the molecular weight of the polymers also influences their photovoltaic performance. To produce high efficiency photovoltaic polymers, researchers should attempt to increase molecular weight while maintaining solubility. High-efficiency D-A copolymers have been obtained by using benzodithiophene (BDT), dithienosilole

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.

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.

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.

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.

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

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.)

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.

Atomic-orbital expansion model for describing ion-atom collisions at intermediate and low energies

International Nuclear Information System (INIS)

Lin, C.D.; Fritsch, W.

1983-01-01

In the description of inelastic processes in ion-atom collisions at moderate energies, the semiclassical close-coupling method is well established as the standard method. Ever since the pioneering work on H + + H in the early 60's, the standard procedure is to expand the electronic wavefunction in terms of molecular orbitals (MO) or atomic orbitals (AO) for describing collisions at, respectively, low or intermediate velocities. It has been recognized since early days that traveling orbitals are needed in the expansions in order to represent the asymptotic states in the collisions correctly. While the adoption of such traveling orbitals presents no conceptual difficulties for expansions using atomic orbitals, the situation for molecular orbitals is less clear. In recent years, various forms of traveling MO's have been proposed, but conflicting results for several well-studied systems have been reported

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

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.

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

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.

Electronic Rydberg wavepacket effects on molecular vibration

International Nuclear Information System (INIS)

Hughes, I.G.; Meacher, D.R.

1994-01-01

Electronic wavepacket states of molecular hydrogen are considered which represent the situation of a spectator electron orbiting a molecular core. A quantum defect theory approach is used to determine the energy level structure, wavefunctions and molecular potentials, which is valid in regions where the quantum defects approach zero. In such a region the orbital motion of the wavepacket leads to a periodic variation in the molecular vibration frequency of the order of 100 cm -1 . Possible detection schemes are discussed. (author)

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

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.

Reductive Lie-admissible algebras applied to H-spaces and connections

International Nuclear Information System (INIS)

Sagle, A.A.

1982-01-01

An algebra A with multiplication xy is Lie-admissible if the vector space A with new multiplication [x,y] = xy-yx is a Lie algebra; we denote this Lie algebra by A - . Thus, an associative algebra is Lie-admissible but a Cayley algebra is not Lie-admissible. In this paper we show how Lie-admissible algebras arise from Lie groups and their application to differential geometry on Lie groups via the following theorem. Let A be an n-dimensional Lie-admissible algebra over the reals. Let G be a Lie group with multiplication function μ and with Lie algebra g which is isomorphic to A - . Then there exiss a corrdinate system at the identify e in G which represents μ by a function F:gxg→g defined locally at the origin, such that the second derivative, F 2 , at the origin defines on the vector space g the structure of a nonassociative algebra (g, F 2 ). Furthermore this algebra is isomorphic to A and (g, F 2 ) - is isomorphic to A - . Thus roughly, any Lie-admissible algebra is isomorphic to an algebra obtained from a Lie algebra via a change of coordinates in the Lie group. Lie algebras arise by using canonical coordinates and the Campbell-Hausdorff formula. Applications of this show that any G-invariant psuedo-Riemannian connection on G is completely determined by a suitable Lie-admissible algebra. These results extend to H-spaces, reductive Lie-admissible algebras and connections on homogeneous H-spaces. Thus, alternative and other non-Lie-admissible algebras can be utilized

A UNIFIED FRAMEWORK FOR THE ORBITAL STRUCTURE OF BARS AND TRIAXIAL ELLIPSOIDS

Energy Technology Data Exchange (ETDEWEB)

Valluri, Monica; Abbott, Caleb [Department of Astronomy, University of Michigan, Ann Arbor, MI 48109 (United States); Shen, Juntai [Key Laboratory for Research in Galaxies and Cosmology, Shanghai Astronomical Observatory, Chinese Academy of Sciences, 80 Nandan Road, Shanghai 200030 (China); Debattista, Victor P., E-mail: mvalluri@umich.edu, E-mail: calebga@umich.edu, E-mail: jshen@shao.ac.cn, E-mail: vpdebattista@uclan.ac.uk [Jeremiah Horrocks Institute, University of Central Lancashire, Preston, PR1 2HE (United Kingdom)

2016-02-20

We examine a large random sample of orbits in two self-consistent simulations of N-body bars. Orbits in these bars are classified both visually and with a new automated orbit classification method based on frequency analysis. The well-known prograde x1 orbit family originates from the same parent orbit as the box orbits in stationary and rotating triaxial ellipsoids. However, only a small fraction of bar orbits (∼4%) have predominately prograde motion like their periodic parent orbit. Most bar orbits arising from the x1 orbit have little net angular momentum in the bar frame, making them equivalent to box orbits in rotating triaxial potentials. In these simulations a small fraction of bar orbits (∼7%) are long-axis tubes that behave exactly like those in triaxial ellipsoids: they are tipped about the intermediate axis owing to the Coriolis force, with the sense of tipping determined by the sign of their angular momentum about the long axis. No orbits parented by prograde periodic x2 orbits are found in the pure bar model, but a tiny population (∼2%) of short-axis tube orbits parented by retrograde x4 orbits are found. When a central point mass representing a supermassive black hole (SMBH) is grown adiabatically at the center of the bar, those orbits that lie in the immediate vicinity of the SMBH are transformed into precessing Keplerian orbits that belong to the same major families (short-axis tubes, long-axis tubes and boxes) occupying the bar at larger radii. During the growth of an SMBH, the inflow of mass and outward transport of angular momentum transform some x1 and long-axis tube orbits into prograde short-axis tubes. This study has important implications for future attempts to constrain the masses of SMBHs in barred galaxies using orbit-based methods like the Schwarzschild orbit superposition scheme and for understanding the observed features in barred galaxies.

Rotational spectrum of the molecular ion NH+ as a probe for α and me/mp variation

International Nuclear Information System (INIS)

Beloy, K.; Borschevsky, A.; Hauser, A. W.; Schwerdtfeger, P.; Kozlov, M. G.; Flambaum, V. V.

2011-01-01

We identify the molecular ion NH + as a potential candidate for probing variations in the fine-structure constant α and electron-to-proton mass ratio μ. NH + has an anomalously low-lying excited 4 Σ - state, being only a few hundred cm -1 above the ground 2 Π state. Being a light molecule, this proximity is such that rotational levels of the respective states are highly intermixed for low angular momenta. We find that several low-frequency transitions within the collective rotational spectrum experience enhanced sensitivity to α and μ variation. This is attributable to the close proximity of the 2 Π and 4 Σ - states, as well as the ensuing strong spin-orbit coupling between them. Suggestions that NH + may exist in interstellar space and recent predictions that trapped-ion precision spectroscopy will be adaptable to molecular ions make NH + a promising system for future astrophysical and laboratory studies of α and μ variation.

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.

Dirac spin-orbit torques and charge pumping at the surface of topological insulators

KAUST Repository

Ndiaye, Papa Birame

2017-07-07

We address the nature of spin-orbit torques at the magnetic surfaces of topological insulators using the linear-response theory. We find that the so-called Dirac torques in such systems possess a different symmetry compared to their Rashba counterpart, as well as a high anisotropy as a function of the magnetization direction. In particular, the damping torque vanishes when the magnetization lies in the plane of the topological-insulator surface. We also show that the Onsager reciprocal of the spin-orbit torque, the charge pumping, induces an enhanced anisotropic damping. Via a macrospin model, we numerically demonstrate that these features have important consequences in terms of magnetization switching.

Dirac spin-orbit torques and charge pumping at the surface of topological insulators

Science.gov (United States)

Ndiaye, Papa B.; Akosa, C. A.; Fischer, M. H.; Vaezi, A.; Kim, E.-A.; Manchon, A.

2017-07-01

We address the nature of spin-orbit torques at the magnetic surfaces of topological insulators using the linear-response theory. We find that the so-called Dirac torques in such systems possess a different symmetry compared to their Rashba counterpart, as well as a high anisotropy as a function of the magnetization direction. In particular, the damping torque vanishes when the magnetization lies in the plane of the topological-insulator surface. We also show that the Onsager reciprocal of the spin-orbit torque, the charge pumping, induces an enhanced anisotropic damping. Via a macrospin model, we numerically demonstrate that these features have important consequences in terms of magnetization switching.

Dirac spin-orbit torques and charge pumping at the surface of topological insulators

KAUST Repository

Ndiaye, Papa Birame; Akosa, Collins Ashu; Fischer, M. H.; Vaezi, A.; Kim, E.-A.; Manchon, Aurelien

2017-01-01

We address the nature of spin-orbit torques at the magnetic surfaces of topological insulators using the linear-response theory. We find that the so-called Dirac torques in such systems possess a different symmetry compared to their Rashba counterpart, as well as a high anisotropy as a function of the magnetization direction. In particular, the damping torque vanishes when the magnetization lies in the plane of the topological-insulator surface. We also show that the Onsager reciprocal of the spin-orbit torque, the charge pumping, induces an enhanced anisotropic damping. Via a macrospin model, we numerically demonstrate that these features have important consequences in terms of magnetization switching.

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.

Nonadiabatic electron wavepacket dynamics behind molecular autoionization

Science.gov (United States)

Matsuoka, Takahide; Takatsuka, Kazuo

2018-01-01

A theoretical method for real-time dynamics of nonadiabatic reorganization of electronic configurations in molecules is developed, with dual aim that the intramolecular electron dynamics can be probed by means of direct and/or indirect photoionizations and that the physical origins behind photoionization signals attained in the time domain can be identified in terms of the language of time-dependent quantum chemistry. In doing so, we first formulate and implement a new computational scheme for nonadiabatic electron dynamics associated with molecular ionization, which well fits in the general theory of nonadiabatic electron dynamics. In this method, the total nonadiabatic electron wavepackets are propagated in time directly with complex natural orbitals without referring to Hartree-Fock molecular orbitals, and the amount of electron flux from a molecular region leading to ionization is evaluated in terms of the relevant complex natural orbitals. In the second half of this paper, we apply the method to electron dynamics in the elementary processes consisting of the Auger decay to demonstrate the methodological significance. An illustrative example is taken from an Auger decay starting from the 2a1 orbital hole-state of H2O+. The roles of nuclear momentum (kinetic) couplings in electronic-state mixing during the decay process are analyzed in terms of complex natural orbitals, which are schematically represented in the conventional language of molecular symmetry of the Hartree-Fock orbitals.

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.

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)

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.

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.

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.

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

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.

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

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.

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…

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.

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

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

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...

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

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.''

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...

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

Introducing a new bond reactivity index: Philicities for natural bond orbitals.

Science.gov (United States)

Sánchez-Márquez, Jesús; Zorrilla, David; García, Víctor; Fernández, Manuel

2017-12-22

In the present work, a new methodology defined for obtaining reactivity indices (philicities) is proposed. This is based on reactivity functions such as the Fukui function or the dual descriptor, and makes it possible to project the information from reactivity functions onto molecular orbitals, instead of onto the atoms of the molecule (atomic reactivity indices). The methodology focuses on the molecules' natural bond orbitals (bond reactivity indices) because these orbitals have the advantage of being localized, allowing the reaction site of an electrophile or nucleophile to be determined within a very precise molecular region. This methodology provides a "philicity" index for every NBO, and a representative set of molecules has been used to test the new definition. A new methodology has also been developed to compare the "finite difference" and the "frontier molecular orbital" approximations. To facilitate their use, the proposed methodology as well as the possibility of calculating the new indices have been implemented in a new version of UCA-FUKUI software. In addition, condensation schemes based on atomic populations of the "atoms in molecules" theory, the Hirshfeld population analysis, the approximation of Mulliken (with a minimal basis set) and electrostatic potential-derived charges have also been implemented, including the calculation of "bond reactivity indices" defined in previous studies. Graphical abstract A new methodology defined for obtaining bond reactivity indices (philicities) is proposed and makes it possible to project the information from reactivity functions onto molecular orbitals. The proposed methodology as well as the possibility of calculating the new indices have been implemented in a new version of UCA-FUKUI software. In addition, this version can use new atomic condensation schemes and new "utilities" have also been included in this second version.

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...

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.

On an infinite-dimensional Lie algebra of Virasoro-type

International Nuclear Information System (INIS)

Pei Yufeng; Bai Chengming

2012-01-01

In this paper, we study an infinite-dimensional Lie algebra of Virasoro-type which is realized as an affinization of a two-dimensional Novikov algebra. It is a special deformation of the Lie algebra of differential operators on a circle of order at most 1. There is an explicit construction of a vertex algebra associated with the Lie algebra. We determine all derivations of this Lie algebra in terms of some derivations and centroids of the corresponding Novikov algebra. The universal central extension of this Lie algebra is also determined. (paper)

Test of the periodic-orbit approximation in n-disk systems

International Nuclear Information System (INIS)

Wirzba, A.

1993-01-01

The scattering of a point particle in two dimensions from two (or three) equally-sized (and spaced) circular hard disks is one of the simplest classically hyperbolic scattering problems. Because of this simplicity such systems are well suited for the study of the semiclassical periodic-orbit approximation in the cycle expansion of the dynamical zeta function applied to a quantum-mechanical scattering problem. Especially the predictions of the semiclassical cycle expansion for the quantum-mechanical resonances can be tested in these n-disk systems. Whereas for high wave numbers the cycle expansion gives quite accurate results, there are systematic deviations for low wave numbers from the exact quantum-mechanical values. The low-lying quantum-mechanical resonance poles of the 2- and 3-disk problem are constructed and compared to the cycle-expansion results. The characteristic determinant of the scattering matrix is expanded in terms of simple traces which in turn are related to the classical periodic orbits and possible creeping contributions. It will be shown that for large separations of the disks the correct resonance-pole positions can be extracted just from the knowledge of the lowest traces whose semiclassical limit are the fundamental periodic orbits. Creeping-orbit corrections are shown to be small. (orig.)

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.

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.

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

The anatomical location and laterality of orbital cavernous haemangiomas.

Science.gov (United States)

McNab, Alan A; Selva, Dinesh; Hardy, Thomas G; O'Donnell, Brett

2014-10-01

To determine the anatomical location and laterality of orbital cavernous haemangiomas (OCH). Retrospective case series. The records of 104 patients with OCH were analyzed. The anatomical location of each OCH defined by the location of a point at the centre of the lesion, and its laterality. There were 104 patients included in the study. No patient had more than one lesion. Sixteen (15.4%) were located in the anterior third of the orbit, 74 (71.2%) were in the middle third, and 14 (13.5%) in the posterior third. In the middle third, 10 of 74 (13.5%) were extraconal and 64 intraconal (86.5%), with 30 of 64 (46.9%) middle third intraconal lesions lying lateral to the optic nerve. Of 104 lesions, 56 (53.8%) were left sided, showing a trend towards a predilection for the left side (p = 0.065). If data from other published series which included data on laterality is added to our own data and analysed, 270 of 468 (57.7%) OCH occurred in the left orbit (p lateral to the optic nerve. This may reflect an origin of these lesions from the arterial side of the circulation, as there are more small arteries in the intraconal space lateral to the optic nerve than in other locations. A predilection for the left orbit remains unexplained.

A geometric initial guess for localized electronic orbitals in modular biological systems

Energy Technology Data Exchange (ETDEWEB)

Beckman, P. G. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of Chicago, IL (United States); Fattebert, J. L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Lau, E. Y. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Osei-Kuffuor, D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2017-09-11

Recent first-principles molecular dynamics algorithms using localized electronic orbitals have achieved O(N) complexity and controlled accuracy in simulating systems with finite band gaps. However, accurately deter- mining the centers of these localized orbitals during simulation setup may require O(N³) operations, which is computationally infeasible for many biological systems. We present an O(N) approach for approximating orbital centers in proteins, DNA, and RNA which uses non-localized solutions for a set of fixed-size subproblems to create a set of geometric maps applicable to larger systems. This scalable approach, used as an initial guess in the O(N) first-principles molecular dynamics code MGmol, facilitates first-principles simulations in biological systems of sizes which were previously impossible.

Tracking the ultrafast motion of a single molecule by femtosecond orbital imaging

Science.gov (United States)

Cocker, Tyler L.; Peller, Dominik; Yu, Ping; Repp, Jascha; Huber, Rupert

2016-11-01

Watching a single molecule move on its intrinsic timescale has been one of the central goals of modern nanoscience, and calls for measurements that combine ultrafast temporal resolution with atomic spatial resolution. Steady-state experiments access the requisite spatial scales, as illustrated by direct imaging of individual molecular orbitals using scanning tunnelling microscopy or the acquisition of tip-enhanced Raman and luminescence spectra with sub-molecular resolution. But tracking the intrinsic dynamics of a single molecule directly in the time domain faces the challenge that interactions with the molecule must be confined to a femtosecond time window. For individual nanoparticles, such ultrafast temporal confinement has been demonstrated by combining scanning tunnelling microscopy with so-called lightwave electronics, which uses the oscillating carrier wave of tailored light pulses to directly manipulate electronic motion on timescales faster even than a single cycle of light. Here we build on ultrafast terahertz scanning tunnelling microscopy to access a state-selective tunnelling regime, where the peak of a terahertz electric-field waveform transiently opens an otherwise forbidden tunnelling channel through a single molecular state. It thereby removes a single electron from an individual pentacene molecule’s highest occupied molecular orbital within a time window shorter than one oscillation cycle of the terahertz wave. We exploit this effect to record approximately 100-femtosecond snapshot images of the orbital structure with sub-ångström spatial resolution, and to reveal, through pump/probe measurements, coherent molecular vibrations at terahertz frequencies directly in the time domain. We anticipate that the combination of lightwave electronics and the atomic resolution of our approach will open the door to visualizing ultrafast photochemistry and the operation of molecular electronics on the single-orbital scale.

Low-lying electric-dipole strengths of Ca, Ni, and Sn isotopes imprinted on total reaction cross sections

Science.gov (United States)

Horiuchi, W.; Hatakeyama, S.; Ebata, S.; Suzuki, Y.

2017-08-01

Low-lying electric-dipole (E 1 ) strength of a neutron-rich nucleus contains information on neutron-skin thickness, deformation, and shell evolution. We discuss the possibility of making use of total reaction cross sections on 40Ca, 120Sn, and 208Pb targets to probe the E 1 strength of neutron-rich Ca, Ni, and Sn isotopes. They exhibit large enhancement of the E 1 strength at neutron number N >28 , 50, and 82, respectively, due to a change of the single-particle orbits near the Fermi surface participating in the transitions. The density distributions and the electric-multipole strength functions of those isotopes are calculated by the Hartree-Fock+BCS and the canonical-basis-time-dependent-Hartree-Fock-Bogoliubov methods, respectively, using three kinds of Skyrme-type effective interaction. The nuclear and Coulomb breakup processes are respectively described with the Glauber model and the equivalent photon method in which the effect of finite-charge distribution is taken into account. The three Skyrme interactions give different results for the total reaction cross sections because of different Coulomb breakup contributions. The contribution of the low-lying E 1 strength is amplified when the low-incident energy is chosen. With an appropriate choice of the incident energy and target nucleus, the total reaction cross section can be complementary to the Coulomb excitation for analyzing the low-lying E 1 strength of unstable nuclei.

Molecularly Imprinted Membranes

Science.gov (United States)

Trotta, Francesco; Biasizzo, Miriam; Caldera, Fabrizio

2012-01-01

Although the roots of molecularly imprinted polymers lie in the beginning of 1930s in the past century, they have had an exponential growth only 40–50 years later by the works of Wulff and especially by Mosbach. More recently, it was also proved that molecular imprinted membranes (i.e., polymer thin films) that show recognition properties at molecular level of the template molecule are used in their formation. Different procedures and potential application in separation processes and catalysis are reported. The influences of different parameters on the discrimination abilities are also discussed. PMID:24958291

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.

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 ...

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)

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).

Effective convergence to complete orbital bases and to the atomic Hartree--Fock limit through systematic sequences of Gaussian primitives

International Nuclear Information System (INIS)

Schmidt, M.W.; Ruedenberg, K.

1979-01-01

Optimal starting points for expanding molecular orbitals in terms of atomic orbitals are the self-consistent-field orbitals of the free atoms and accurate information about the latter is essential for the construction of effective AO bases for molecular calculations. For expansions of atomic SCF orbitals in terms of Gaussian primitives, which are of particular interest for applications in polyatomic quantum chemistry, previous information has been limited in accuracy. In the present investigation a simple procedure is given for finding expansions of atomic self-consistent-field orbitals in terms of Gaussian primitives to arbitrarily high accuracy. The method furthermore opens the first avenue so far for approaching complete basis sets through systematic sequences of atomic orbitals

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

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...

A new class of infinite-dimensional Lie algebras: an analytical continuation of the arbitrary finite-dimensional semisimple Lie algebra

International Nuclear Information System (INIS)

Fradkin, E.S.; Linetsky, V.Ya.

1990-06-01

With any semisimple Lie algebra g we associate an infinite-dimensional Lie algebra AC(g) which is an analytic continuation of g from its root system to its root lattice. The manifest expressions for the structure constants of analytic continuations of the symplectic Lie algebras sp2 n are obtained by Poisson-bracket realizations method and AC(g) for g=sl n and so n are discussed. The representations, central extension, supersymmetric and higher spin generalizations are considered. The Virasoro theory is a particular case when g=sp 2 . (author). 9 refs

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

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

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.

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.

Everybody else is doing it: exploring social transmission of lying behavior.

Directory of Open Access Journals (Sweden)

Heather Mann

Full Text Available Lying is a common occurrence in social interactions, but what predicts whether an individual will tell a lie? While previous studies have focused on personality factors, here we asked whether lying tendencies might be transmitted through social networks. Using an international sample of 1,687 socially connected pairs, we investigated whether lying tendencies were related in socially connected individuals, and tested two moderators of observed relationships. Participants recruited through a massive open online course reported how likely they would be to engage in specific lies; a friend or relative responded to the same scenarios independently. We classified lies according to their beneficiary (antisocial vs. prosocial lies, and their directness (lies of commission vs. omission, resulting in four unique lying categories. Regression analyses showed that antisocial commission, antisocial omission, and prosocial commission lying tendencies were all uniquely related in connected pairs, even when the analyses were limited to pairs that were not biologically related. For antisocial lies of commission, these relationships were strongest, and were moderated by amount of time spent together. Randomly paired individuals from the same countries were also related in their antisocial commission lying tendencies, signifying country-level norms. Our results indicate that a person's lying tendencies can be predicted by the lying tendencies of his or her friends and family members.

Everybody Else Is Doing It: Exploring Social Transmission of Lying Behavior

Science.gov (United States)

Mann, Heather; Garcia-Rada, Ximena; Houser, Daniel; Ariely, Dan

2014-01-01

Lying is a common occurrence in social interactions, but what predicts whether an individual will tell a lie? While previous studies have focused on personality factors, here we asked whether lying tendencies might be transmitted through social networks. Using an international sample of 1,687 socially connected pairs, we investigated whether lying tendencies were related in socially connected individuals, and tested two moderators of observed relationships. Participants recruited through a massive open online course reported how likely they would be to engage in specific lies; a friend or relative responded to the same scenarios independently. We classified lies according to their beneficiary (antisocial vs. prosocial lies), and their directness (lies of commission vs. omission), resulting in four unique lying categories. Regression analyses showed that antisocial commission, antisocial omission, and prosocial commission lying tendencies were all uniquely related in connected pairs, even when the analyses were limited to pairs that were not biologically related. For antisocial lies of commission, these relationships were strongest, and were moderated by amount of time spent together. Randomly paired individuals from the same countries were also related in their antisocial commission lying tendencies, signifying country-level norms. Our results indicate that a person's lying tendencies can be predicted by the lying tendencies of his or her friends and family members. PMID:25333483

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.

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

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.

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.

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

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).

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.

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)

Stable structures for Al{sub 20} clusters

Energy Technology Data Exchange (ETDEWEB)

Yao Changhong [Department of Physics and State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou, Zhejiang 310027 (China)]. E-mail: phych@zju.edu.cn; Song Bin [Department of Physics and State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou, Zhejiang 310027 (China); Cao Peilin [Department of Physics and State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou, Zhejiang 310027 (China)

2005-06-20

The low-lying energy structures of Al{sub 20} cluster are obtained by full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method. A set of new low-lying energy structures including a new lowest energy structure, were found in our calculation. The waist-capped double icosahedral structure, which was considered as the global minimum previously, is merely one of the low-lying structures. Comparison and discussion between Al{sub 20} and Si{sub 20} have been made.

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

Being honest about dishonesty: correlating self-reports and actual lying

NARCIS (Netherlands)

Halevy, R.; Shalvi, S.; Verschuere, B.

2014-01-01

Does everybody lie? A dominant view is that lying is part of everyday social interaction. Recent research, however, has claimed, that robust individual differences exist, with most people reporting that they do not lie, and only a small minority reporting very frequent lying. In this study, we found

Geometric Theory of Heat from Souriau Lie Groups Thermodynamics and Koszul Hessian Geometry: Applications in Information Geometry for Exponential Families

Directory of Open Access Journals (Sweden)

Frédéric Barbaresco

2016-11-01

Full Text Available We introduce the symplectic structure of information geometry based on Souriau’s Lie group thermodynamics model, with a covariant definition of Gibbs equilibrium via invariances through co-adjoint action of a group on its moment space, defining physical observables like energy, heat, and moment as pure geometrical objects. Using geometric Planck temperature of Souriau model and symplectic cocycle notion, the Fisher metric is identified as a Souriau geometric heat capacity. The Souriau model is based on affine representation of Lie group and Lie algebra that we compare with Koszul works on G/K homogeneous space and bijective correspondence between the set of G-invariant flat connections on G/K and the set of affine representations of the Lie algebra of G. In the framework of Lie group thermodynamics, an Euler-Poincaré equation is elaborated with respect to thermodynamic variables, and a new variational principal for thermodynamics is built through an invariant Poincaré-Cartan-Souriau integral. The Souriau-Fisher metric is linked to KKS (Kostant–Kirillov–Souriau 2-form that associates a canonical homogeneous symplectic manifold to the co-adjoint orbits. We apply this model in the framework of information geometry for the action of an affine group for exponential families, and provide some illustrations of use cases for multivariate gaussian densities. Information geometry is presented in the context of the seminal work of Fréchet and his Clairaut-Legendre equation. The Souriau model of statistical physics is validated as compatible with the Balian gauge model of thermodynamics. We recall the precursor work of Casalis on affine group invariance for natural exponential families.

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

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.

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).

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

The quantum poisson-Lie T-duality and mirror symmetry

International Nuclear Information System (INIS)

Parkhomenko, S.E.

1999-01-01

Poisson-Lie T-duality in quantum N=2 superconformal Wess-Zumino-Novikov-Witten models is considered. The Poisson-Lie T-duality transformation rules of the super-Kac-Moody algebra currents are found from the conjecture that, as in the classical case, the quantum Poisson-Lie T-duality transformation is given by an automorphism which interchanges the isotropic subalgebras of the underlying Manin triple in one of the chirality sectors of the model. It is shown that quantum Poisson-Lie T-duality acts on the N=2 super-Virasoro algebra generators of the quantum models as a mirror symmetry acts: in one of the chirality sectors it is a trivial transformation while in another chirality sector it changes the sign of the U(1) current and interchanges the spin-3/2 currents. A generalization of Poisson-Lie T-duality for the quantum Kazama-Suzuki models is proposed. It is shown that quantum Poisson-Lie T-duality acts in these models as a mirror symmetry also

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.

Comparison of Poisson structures and Poisson-Lie dynamical r-matrices

OpenAIRE

Enriquez, B.; Etingof, P.; Marshall, I.

2004-01-01

We construct a Poisson isomorphism between the formal Poisson manifolds g^* and G^*, where g is a finite dimensional quasitriangular Lie bialgebra. Here g^* is equipped with its Lie-Poisson (or Kostant-Kirillov-Souriau) structure, and G^* with its Poisson-Lie structure. We also quantize Poisson-Lie dynamical r-matrices of Balog-Feher-Palla.

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

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.

Investigation of the molecular conformations of ethanol using electron momentum spectroscopy

International Nuclear Information System (INIS)

Ning, C G; Luo, Z H; Huang, Y R; Liu, K; Zhang, S F; Deng, J K; Hajgato, B; Morini, F; Deleuze, M S

2008-01-01

The valence electronic structure and momentum-space electron density distributions of ethanol have been investigated with our newly constructed high-resolution electron momentum spectrometer. The measurements are compared to thermally averaged simulations based on Kohn-Sham (B3LYP) orbital densities as well as one-particle Green's function calculations of ionization spectra and Dyson orbital densities, assuming Boltzmann's statistical distribution of the molecular structure over the two energy minima defining the anti and gauche conformers. One-electron ionization energies and momentum distributions in the outer-valence region were found to be highly dependent upon the molecular conformation. Calculated momentum distributions indeed very sensitively reflect the distortions and topological changes that molecular orbitals undergo due to the internal rotation of the hydroxyl group, and thereby exhibit variations which can be traced experimentally. The B3LYP model Kohn-Sham orbital densities are overall in good agreement with the experimental distributions, and closely resemble benchmark ADC(3) Dyson orbital densities. Both approaches fail to quantitatively reproduce the experimental momentum distributions characterizing the highest occupied molecular orbital. Since electron momentum spectroscopy measurements at various electron impact energies indicate that the plane wave impulse approximation is valid, this discrepancy between theory and experiment is tentatively ascribed to thermal disorder, i.e. large-amplitude and thermally induced dynamical distortions of the molecular structure in the gas phase

Isometric elbow extensors strength in supine- and prone-lying positions.

Science.gov (United States)

Abdelzaher, Ibrahim E; Ababneh, Anas F; Alzyoud, Jehad M

2013-01-01

The purpose of this study was to compare isometric strength of elbow extensors measured in supine- and prone-lying positions at elbow flexion angles of 45 and 90 degrees. Twenty-two male subjects under single-blind procedures participated in the study. Each subject participated in both supine-lying and prone-lying measuring protocols. Calibrated cable tensiometer was used to measure isometric strength of the right elbow extensors and a biofeedback electromyography was used to assure no substitution movements from shoulder girdle muscles. The mean values of isometric strength of elbow extensors measured from supine-lying position at elbow flexion angles of 45 and 90 degrees were 11.1  ±  4.2 kg and 13.1  ±  4.6 kg, while those measured from prone-lying position were 9.9  ±  3.6 kg and 12  ±  4.2 kg, respectively. There is statistical significant difference between the isometric strength of elbow extensors measured from supine-lying position at elbow flexion angles of 45 and 90 degrees compared to that measured from prone-lying position (p  isometric strength of elbow extensors since supine-lying starting position is better than prone-lying starting position.

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.

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

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

Nonlinear wave evolution in VLASOV plasma: a lie-transform analysis

International Nuclear Information System (INIS)

Cary, J.R.

1979-08-01

Nonlinear wave evolution in Vlasov plasma is analyzed using the Lie transform, a powerful mathematical tool which is applicable to Hamiltonian systems. The first part of this thesis is an exposition of the Lie transform. Dewar's general Lie transform theory is explained and is used to construct Deprit's Lie transform perturbation technique. The basic theory is illustrated by simple examples

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)

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 ...

Computed tomography and histopathological findings in pseudotumors of the orbit

International Nuclear Information System (INIS)

Ishibashi, Yasuhiko; Watanabe, Takao; Yoshimoto, Takashi; Suzuki, Jiro

1981-01-01

The CT scan findings of 4 cases of orbital tumor, in which transcranial orbital decompression was performed because of no improvement by medication, were reported. The first case was a 71-year-old female with exophthalmos, decreased vision and ocular movement disturbance of the left eye. CT scan demonstrated an abnormal high density area in the left retrobulbar region with a thickened medial rectal muscle. Specimens were taken from a thickened medial rectal muscle. The histological examination revealed angitis. The second case was a 38-year-old female with exophthalmos, blepharoptosis, chemosis, decreased vision and ocular movement disturbance of the left eye. CT scan showed exophthalmos of the left eye, but no focal abnormality. Specimens were taken from fatty tissue-in the left retrobulbar region. The histological examination revealed no abnormal inflammatory changes. The third case was a 37-year-old female with orbital pain, exophthalmos and ocular movement disturbance of the right eye. CT scan demonstrated a growing abnormal high density area in the right retrobulbar region. Specimens were taken from the abnormal tissue in the right retrobulbar region. The histological examination revealed inflammatory changes of muscle and nerve. The forth case was a 61-year-old male with diplopia and exophthalmos. CT scan demonstrated an abnormal high density area in the left retrobulbar region. Specimens were taken from an abnormal tissue in the left retrobulbar region lying against the lateral wall of the orbit. The histological examination revealed severe infiltrations with lymphocytes and plasma cells. Transcranial orbital decompression improved the exophthalmos and ocular movement in all cases. (author)

Computed tomography and histopathological findings in pseudotumors of the orbit

Energy Technology Data Exchange (ETDEWEB)

Ishibashi, Y.; Watanabe, T.; Yoshimoto, T.; Suzuki, J. (Tohoku Univ., Sendai (Japan). School of Medicine)

1981-09-01

The CT scan findings of 4 cases of orbital tumor, in which transcranial orbital decompression was performed because of no improvement by medication, were reported. The first case was a 71-year-old female with exophthalmos, decreased vision and ocular movement disturbance of the left eye. CT scan demonstrated an abnormal high density area in the left retrobulbar region with a thickened medial rectal muscle. Specimens were taken from a thickened medial rectal muscle. The histological examination revealed angitis. The second case was a 38-year-old female with exophthalmos, blepharoptosis, chemosis, decreased vision and ocular movement disturbance of the left eye. CT scan showed exophthalmos of the left eye, but no focal abnormality. Specimens were taken from fatty tissue in the left retrobulbar region. The histological examination revealed no abnormal inflammatory changes. The third case was a 37-year-old female with orbital pain, exophthalmos and ocular movement disturbance of the right eye. CT scan demonstrated a growing abnormal high density area in the right retrobulbar region. Specimens were taken from the abnormal tissue in the right retrobulbar region. The histological examination revealed inflammatory changes of muscle and nerve. The forth case was a 61-year-old male with diplopia and exophthalmos. CT scan demonstrated an abnormal high density area in the left retrobulbar region. Specimens were taken from an abnormal tissue in the left retrobulbar region lying against the lateral wall of the orbit. The histological examination revealed severe infiltrations with lymphocytes and plasma cells. Transcranial orbital decompression improved the exophthalmos and ocular movement in all cases.

Low-lying magnetic dipole strength distribution in the γ-soft even-even 130-136Ba

International Nuclear Information System (INIS)

Guliyev, E.; Ertugral, F.; Kuliev, A.A.

2006-01-01

In this study the scissors mode 1 + states are systematically investigated within the rotational invariant Quasiparticle Random Phase Approximation (QRPA) for 130-136 Ba isotopes. We consider the 1 + vibrations generated by the isovector spin-spin interactions and the isoscalar and isovector quadrupole-type separable forces restoring the broken symmetry by a deformed mean field according to A.A. Kuliev et al. (Int. J. Mod. Phys. E 9, 249 (2000)). It has been shown that the restoration of the broken rotational symmetry of the Hamiltonian essentially decreases the B(M1) value of the low-lying 1 + states and increases the collectivization of the scissors mode excitations in the spectroscopic energy region. The agreement between the calculated mean excitation energies as well as the summed B(M1) value of the scissors mode excitations and the available experimental data of 134 Ba and 136 Ba is rather good. A destructive interference between the orbit and spin part of the M1 strength has been found for barium isotopes near the shell closer. For all the nuclei under investigation, the low-lying M1 transitions have ΔK=1 character as it is the case for the well-deformed nuclei. (orig.)

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

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.

QED effects on individual atomic orbital energies

Science.gov (United States)

Kozioł, Karol; Aucar, Gustavo A.

2018-04-01

Several issues, concerning QED corrections, that are important in precise atomic calculations are presented. The leading QED corrections, self-energy and vacuum polarization, to the orbital energy for selected atoms with 30 ≤ Z ≤ 118 have been calculated. The sum of QED and Breit contributions to the orbital energy is analyzed. It has been found that for ns subshells the Breit and QED contributions are of comparative size, but for np and nd subshells the Breit contribution takes a major part of the QED+Breit sum. It has also, been found that the Breit to leading QED contributions ratio for ns subshells is almost independent of Z. The Z-dependence of QED and Breit+QED contributions per subshell is shown. The fitting coefficients may be used to estimate QED effects on inner molecular orbitals. We present results of our calculations for QED contributions to orbital energy of valence ns-subshell for group 1 and 11 atoms and discuss about the reliability of these numbers by comparing them with experimental first ionization potential data.

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

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...

A canonical eight-dimensional formalism for linear and non-linear classical spin-orbit motion in storage rings

International Nuclear Information System (INIS)

Barber, D.P.; Heinemann, K.; Ripken, G.

1991-05-01

In the following report we begin to reformulate work by Derbenev on the behaviour of coupled quantized spin-orbit motion. To this end we present a classical symplectic treatment of linear and non-linear spin-orbit motion for storage rings using a fully coupled eight-dimensional formalism which generalizes earlier investigations of coupled synchro-betatron oscillations by introducing two additional canonical spin variables which behave, in a small-angle limit, like those already used in linearised spin theory. Thus in addition to the usual x-z-s couplings, both the spin to orbit and orbit to spin coupling are described canonically. Since the spin Hamiltonian can be expanded in a Taylor series in canonical variables, the formalism is convenient for use in 8-dimensional symplectic tracking calculations with the help, for example, of Lie algebra or differential algebra for the study of chaotic spin motion, for construction of spin normal forms and for the study of the effect of Stern-Gerlach forces. (orig.)

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

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.

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

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.

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

The influence of FMRI lie detection evidence on juror decision-making.

Science.gov (United States)

McCabe, David P; Castel, Alan D; Rhodes, Matthew G

2011-01-01

In the current study, we report on an experiment examining whether functional magnetic resonance imaging (fMRI) lie detection evidence would influence potential jurors' assessment of guilt in a criminal trial. Potential jurors (N = 330) read a vignette summarizing a trial, with some versions of the vignette including lie detection evidence indicating that the defendant was lying about having committed the crime. Lie detector evidence was based on evidence from the polygraph, fMRI (functional brain imaging), or thermal facial imaging. Results showed that fMRI lie detection evidence led to more guilty verdicts than lie detection evidence based on polygraph evidence, thermal facial imaging, or a control condition that did not include lie detection evidence. However, when the validity of the fMRI lie detection evidence was called into question on cross-examination, guilty verdicts were reduced to the level of the control condition. These results provide important information about the influence of lie detection evidence in legal settings. Copyright © 2011 John Wiley & Sons, Ltd.

Circumvention of orbital symmetry restraints by 1,3-H-shifts of enolic radical cations.

Science.gov (United States)

Hudson, Charles E; McAdoo, David J

2004-07-01

The reaction coordinates of 1,3-H-shifts across double bonds are traced by theory for three reactions, CH(3)C(OH)CH(2)(+*) (1) --> CH(3)C(O(+*))CH(3) (2), CH(2)C(OH)(2)(+*) (3) --> CH(3)CO(2)H(+*) (4) and CH(3)C(OH)CH(2)(+*) (1) --> CH(2)C(OH)CH(3)(+*) (1'), to explore how the need to conserve orbital symmetry influences the pathways for these reactions. In the first and second reactions, prior to the start of the H-transfer the methylene rotates from being in the skeletal plane to being bisected by it. Thus these reactions are neither antarafacial nor suprafacial, but precisely between those possibilities. This stems from a counterbalancing between the need to conserve orbital symmetry and the large distorting forces required to attain an allowed antarafacial transition state. In contrast to the first two reactions, 1 --> 1' follows a suprafacial pathway. However, this pathway does not violate conservation of orbital symmetry, as it utilizes lower lying orbitals of appropriate symmetry rather than the antisymmetric uppermost occupied allyl-type orbital. Changes in geometry which presumably produce asymmetric vibrational excitation and the unequal losses of methyl that follow 1 --> 2, i.e., nonergodic behavior, are also characterized.

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.)

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

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.

THEORY OF SECULAR CHAOS AND MERCURY'S ORBIT

International Nuclear Information System (INIS)

Lithwick, Yoram; Wu Yanqin

2011-01-01

We study the chaotic orbital evolution of planetary systems, focusing on secular (i.e., orbit-averaged) interactions, which dominate on long timescales. We first focus on the evolution of a test particle that is forced by multiple planets. To linear order in eccentricity and inclination, its orbit precesses with constant frequencies. But nonlinearities modify the frequencies, and can shift them into and out of resonance with either the planets' eigenfrequencies (forming eccentricity or inclination secular resonances), or with linear combinations of those frequencies (forming mixed high-order secular resonances). The overlap of these nonlinear secular resonances drives secular chaos. We calculate the locations and widths of nonlinear secular resonances, display them together on a newly developed map (the 'map of the mean momenta'), and find good agreement between analytical and numerical results. This map also graphically demonstrates how chaos emerges from overlapping secular resonances. We then apply this newfound understanding to Mercury to elucidate the origin of its orbital chaos. We find that since Mercury's two free precession frequencies (in eccentricity and inclination) lie within ∼25% of two other eigenfrequencies in the solar system (those of the Jupiter-dominated eccentricity mode and the Venus-dominated inclination mode), secular resonances involving these four modes overlap and cause Mercury's chaos. We confirm this with N-body integrations by showing that a slew of these resonant angles alternately librate and circulate. Our new analytical understanding allows us to calculate the criterion for Mercury to become chaotic: Jupiter and Venus must have eccentricity and inclination of a few percent. The timescale for Mercury's chaotic diffusion depends sensitively on the forcing. As it is, Mercury appears to be perched on the threshold for chaos, with an instability timescale comparable to the lifetime of the solar system.

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.

Excitation two-center interference and the orbital geometry in laser-induced nonsequential double ionization of diatomic molecules

International Nuclear Information System (INIS)

Shaaran, T.; Augstein, B. B.; Figueira de Morisson Faria, C.

2011-01-01

We address the influence of the molecular orbital geometry and of the molecular alignment with respect to the laser-field polarization on laser-induced nonsequential double ionization of diatomic molecules for different molecular species, namely N 2 and Li 2 . We focus on the recollision excitation with subsequent tunneling ionization (RESI) mechanism, in which the first electron, upon return, promotes the second electron to an excited state, from where it subsequently tunnels. We assume that both electrons are initially in the highest occupied molecular orbital (HOMO) and that the second electron is excited to the lowest unoccupied molecular orbital (LUMO). We show that the electron-momentum distributions exhibit interference maxima and minima due to the electron emission at spatially separated centers. We provide generalized analytical expressions for such maxima or minima, which take into account s-p mixing and the orbital geometry. The patterns caused by the two-center interference are sharpest for vanishing alignment angle and get washed out as this parameter increases. Apart from that, there exist features due to the geometry of the LUMO, which may be observed for a wide range of alignment angles. Such features manifest themselves as the suppression of probability density in specific momentum regions due to the shape of the LUMO wave function, or as an overall decrease in the RESI yield due to the presence of nodal planes.

Comprehensive ab initio calculation and simulation on the low-lying electronic states of TlX (X = F, Cl, Br, I, and At).

Science.gov (United States)

Zou, Wenli; Liu, Wenjian

2009-03-01

The low-lying electronic states of TlX (X=F, Cl, Br, I, and At) are investigated using the configuration interaction based complete active space third-order perturbation theory [CASPT3(CI)] with spin-orbit coupling accounted for. The potential energy curves and the corresponding spectroscopic constants are reported. The results are grossly in good agreement with the available experimental data. The absorption spectra are simulated as well to reassign the experimental bands. The present results are also useful for guiding future experimental measurements.

Control of spin-orbit torques through crystal symmetry in WTe2/ferromagnet bilayers

Science.gov (United States)

MacNeill, D.; Stiehl, G. M.; Guimaraes, M. H. D.; Buhrman, R. A.; Park, J.; Ralph, D. C.

2017-03-01

Recent discoveries regarding current-induced spin-orbit torques produced by heavy-metal/ferromagnet and topological-insulator/ferromagnet bilayers provide the potential for dramatically improved efficiency in the manipulation of magnetic devices. However, in experiments performed to date, spin-orbit torques have an important limitation--the component of torque that can compensate magnetic damping is required by symmetry to lie within the device plane. This means that spin-orbit torques can drive the most current-efficient type of magnetic reversal (antidamping switching) only for magnetic devices with in-plane anisotropy, not the devices with perpendicular magnetic anisotropy that are needed for high-density applications. Here we show experimentally that this state of affairs is not fundamental, but rather one can change the allowed symmetries of spin-orbit torques in spin-source/ferromagnet bilayer devices by using a spin-source material with low crystalline symmetry. We use WTe2, a transition-metal dichalcogenide whose surface crystal structure has only one mirror plane and no two-fold rotational invariance. Consistent with these symmetries, we generate an out-of-plane antidamping torque when current is applied along a low-symmetry axis of WTe2/Permalloy bilayers, but not when current is applied along a high-symmetry axis. Controlling spin-orbit torques by crystal symmetries in multilayer samples provides a new strategy for optimizing future magnetic technologies.

Electronic properties of single-molecule junction: Effect of the molecular distortion

International Nuclear Information System (INIS)

Gao, W.; Zhao, M.; Jiang, Q.

2009-01-01

For a model system consisting of a benzenedithio (BDT) molecule sandwiched between two Au plates, the electronic properties as a function of different BDT geometry are investigated using density functional theory. The distorted BDT structures are got through stretching the electrode distance. The corresponding electronic properties, including the spatial distribution of the frontier orbits, the gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital levels and density of states at the Fermi energy are determined. It reveals that the molecular distortion essentially determines electronic structures. The result should be beneficial to understand the stress-dependent or structure-dependent transport mechanism of electrons of the BDT junction.

Bending of conjugated molecular wires and its effect on electron conduction properties

International Nuclear Information System (INIS)

Das, Bidisa

2010-01-01

The electronic structure and electron transport properties of simple conjugated molecular wires like oligophenylene ethynylene (OPE) and oligophenylene vinylene (OPV) are studied under compression. If artificially confined to a given shorter length, the oligomers tend to bend and bending causes a loss in the overlap of the conjugated molecular orbitals. Theoretical modeling of electronic transport has been carried out for all undistorted and compressed OPE/OPV oligomers. OPV exists in step-like or V-like conformations and they have the same stability with very similar frontier molecular orbitals. The conductances of these molecular wires are calculated when inserted between two gold probes and the conductances for OPV are found to be comparable to OPE when the interfaces are same. The conductance decreases with bending due to the gradual loss in overlap of the molecular orbitals. It is also found that the conductances of the molecular wires decrease very strongly if the terminal sulfur atom is simultaneously bonded to hydrogen and a gold surface, thus reflecting the importance of the interface in determining the conductance in two-probe systems. From the conductance studies it may be concluded that if one or more benzene rings of OPE are rotated from coplanar conditions, the orthogonal molecular orbitals may completely block the electronic transport, rendering the molecule insulating.

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

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.

Probing Transient Valence Orbital Changes with Picosecond Valence-to-Core X-ray Emission Spectroscopy

DEFF Research Database (Denmark)

March, Anne Marie; Assefa, Tadesse A.; Boemer, Christina

2017-01-01

We probe the dynamics of valence electrons in photoexcited [Fe(terpy)2]2+ in solution to gain deeper insight into the Fe ligand bond changes. We use hard X-ray emission spectroscopy (XES), which combines element specificity and high penetration with sensitivity to orbital structure, making...... valence orbitals to the nascent core-hole. Vtc-XES offers particular insight into the molecular orbitals directly involved in the light-driven dynamics; a change in the metal ligand orbital overlap results in an intensity reduction and a blue energy shift in agreement with our theoretical calculations...... and more subtle features at the highest energies reflect changes in the frontier orbital populations....

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.

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.

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

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…

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.

Calculation of photoionization differential cross sections using complex Gauss-type orbitals.

Science.gov (United States)

Matsuzaki, Rei; Yabushita, Satoshi

2017-09-05

Accurate theoretical calculation of photoelectron angular distributions for general molecules is becoming an important tool to image various chemical reactions in real time. We show in this article that not only photoionization total cross sections but also photoelectron angular distributions can be accurately calculated using complex Gauss-type orbital (cGTO) basis functions. Our method can be easily combined with existing quantum chemistry techniques including electron correlation effects, and applied to various molecules. The so-called two-potential formula is applied to represent the transition dipole moment from an initial bound state to a final continuum state in the molecular coordinate frame. The two required continuum functions, the zeroth-order final continuum state and the first-order wave function induced by the photon field, have been variationally obtained using the complex basis function method with a mixture of appropriate cGTOs and conventional real Gauss-type orbitals (GTOs) to represent the continuum orbitals as well as the remaining bound orbitals. The complex orbital exponents of the cGTOs are optimized by fitting to the outgoing Coulomb functions. The efficiency of the current method is demonstrated through the calculations of the asymmetry parameters and molecular-frame photoelectron angular distributions of H2+ and H2 . In the calculations of H2 , the static exchange and random phase approximations are employed, and the dependence of the results on the basis functions is discussed. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

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.)

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

On the q-exponential of matrix q-Lie algebras

Directory of Open Access Journals (Sweden)

Ernst Thomas

2017-01-01

Full Text Available In this paper, we define several new concepts in the borderline between linear algebra, Lie groups and q-calculus.We first introduce the ring epimorphism r, the set of all inversions of the basis q, and then the important q-determinant and corresponding q-scalar products from an earlier paper. Then we discuss matrix q-Lie algebras with a modified q-addition, and compute the matrix q-exponential to form the corresponding n × n matrix, a so-called q-Lie group, or manifold, usually with q-determinant 1. The corresponding matrix multiplication is twisted under τ, which makes it possible to draw diagrams similar to Lie group theory for the q-exponential, or the so-called q-morphism. There is no definition of letter multiplication in a general alphabet, but in this article we introduce new q-number systems, the biring of q-integers, and the extended q-rational numbers. Furthermore, we provide examples of matrices in suq(4, and its corresponding q-Lie group. We conclude with an example of system of equations with Ward number coeficients.

Non-coboundary Poisson–Lie structures on the book group

International Nuclear Information System (INIS)

Ballesteros, Ángel; Blasco, Alfonso; Musso, Fabio

2012-01-01

All possible Poisson–Lie (PL) structures on the 3D real Lie group generated by a dilation and two commuting translations are obtained. Their classification is fully performed by relating these PL groups to the corresponding Lie bialgebra structures on the corresponding ‘book’ Lie algebra. By construction, all these Poisson structures are quadratic Poisson–Hopf algebras for which the group multiplication is a Poisson map. In contrast to the case of simple Lie groups, it turns out that most of the PL structures on the book group are non-coboundary ones. Moreover, from the viewpoint of Poisson dynamics, the most interesting PL book structures are just some of these non-coboundaries, which are explicitly analysed. In particular, we show that the two different q-deformed Poisson versions of the sl(2, R) algebra appear as two distinguished cases in this classification, as well as the quadratic Poisson structure that underlies the integrability of a large class of 3D Lotka–Volterra equations. Finally, the quantization problem for these PL groups is sketched. (paper)

Theoretical atomic and molecular physics: Progress report, July 1, 1988 through June 30, 1989

International Nuclear Information System (INIS)

Lane, N.F.

1989-01-01

The theoretical atomic and molecular physics program at Rice University emphasizes fundamental questions regarding the structure and collision dynamics of various atomic and molecular systems with some attention given to atomic processes at surfaces. Our activities have been centered on continuing the projects initiated last year as well as beginning some new studies. These include: differential elastic and charge-transfer scattering and alignment and orientation of the excited electron cloud in ion-atom, atom-atom and ion-molecule collisions, using a molecular-orbital representation and both semiclassical and quantal methods; quenching of low-lying Rydberg states of a sodium atom in a collision with a rare-gas atom, using a semiclassical representation; so far, target atoms He, Ne and Ar have been studied; chemiionization and ion-pair formation in a collision of a Li atom with a metastable He atom at intermediate collision energies, using a combination of quantal and semi-classical methods; Penning ionization of alkali atoms Na and K, using advanced Cl and Stieltjes imaging methods; radiative and nonradiative charge-transfer in He + + H collisions at ultra-low collision energies, using quantal methods; elastic and inelastic processes in electron-molecule collisions, using the continuum-multiple-scattering method; and inelastic collision processes in dense, high-temperature plasmas. Selected highlights of our research progress are briefly summarized in this paper

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 ...

Total-energy global optimizations using nonorthogonal localized orbitals

International Nuclear Information System (INIS)

Kim, J.; Mauri, F.; Galli, G.

1995-01-01

An energy functional for orbital-based O(N) calculations is proposed, which depends on a number of nonorthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical potential, determining the number of electrons. We show that the minimization of the functional with respect to overlapping localized orbitals can be performed so as to attain directly the ground-state energy, without being trapped at local minima. The present approach overcomes the multiple-minima problem present within the original formulation of orbital-based O(N) methods; it therefore makes it possible to perform O(N) calculations for an arbitrary system, without including any information about the system bonding properties in the construction of the input wave functions. Furthermore, while retaining the same computational cost as the original approach, our formulation allows one to improve the variational estimate of the ground-state energy, and the energy conservation during a molecular dynamics run. Several numerical examples for surfaces, bulk systems, and clusters are presented and discussed

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.

To Lie or Not to Lie? The Influence of Parenting and Theory-of-Mind Understanding on Three-Year-Old Children's Honesty

Science.gov (United States)

Ma, Fengling; Evans, Angela D.; Liu, Ying; Luo, Xianming; Xu, Fen

2015-01-01

Prior studies have demonstrated that social-cognitive factors such as children's false-belief understanding and parenting style are related to children's lie-telling behaviors. The present study aimed to investigate how earlier forms of theory-of-mind understanding contribute to children's lie-telling as well as how parenting practices are related…

Tensor fields on orbits of quantum states and applications

Energy Technology Data Exchange (ETDEWEB)

Volkert, Georg Friedrich

2010-07-19

On classical Lie groups, which act by means of a unitary representation on finite dimensional Hilbert spaces H, we identify two classes of tensor field constructions. First, as pull-back tensor fields of order two from modified Hermitian tensor fields, constructed on Hilbert spaces by means of the property of having the vertical distributions of the C{sub 0}-principal bundle H{sub 0} {yields} P(H) over the projective Hilbert space P(H) in the kernel. And second, directly constructed on the Lie group, as left-invariant representation-dependent operator-valued tensor fields (LIROVTs) of arbitrary order being evaluated on a quantum state. Within the NP-hard problem of deciding whether a given state in a n-level bi-partite quantum system is entangled or separable (Gurvits, 2003), we show that both tensor field constructions admit a geometric approach to this problem, which evades the traditional ambiguity on defining metrical structures on the convex set of mixed states. In particular by considering manifolds associated to orbits passing through a selected state when acted upon by the local unitary group U(n) x U(n) of Schmidt coefficient decomposition inducing transformations, we find the following results: In the case of pure states we show that Schmidt-equivalence classes which are Lagrangian submanifolds define maximal entangled states. This implies a stronger statement as the one proposed by Bengtsson (2007). Moreover, Riemannian pull-back tensor fields split on orbits of separable states and provide a quantitative characterization of entanglement which recover the entanglement measure proposed by Schlienz and Mahler (1995). In the case of mixed states we highlight a relation between LIROVTs of order two and a class of computable separability criteria based on the Bloch-representation (de Vicente, 2007). (orig.)

Tensor fields on orbits of quantum states and applications

International Nuclear Information System (INIS)

Volkert, Georg Friedrich

2010-01-01

On classical Lie groups, which act by means of a unitary representation on finite dimensional Hilbert spaces H, we identify two classes of tensor field constructions. First, as pull-back tensor fields of order two from modified Hermitian tensor fields, constructed on Hilbert spaces by means of the property of having the vertical distributions of the C 0 -principal bundle H 0 → P(H) over the projective Hilbert space P(H) in the kernel. And second, directly constructed on the Lie group, as left-invariant representation-dependent operator-valued tensor fields (LIROVTs) of arbitrary order being evaluated on a quantum state. Within the NP-hard problem of deciding whether a given state in a n-level bi-partite quantum system is entangled or separable (Gurvits, 2003), we show that both tensor field constructions admit a geometric approach to this problem, which evades the traditional ambiguity on defining metrical structures on the convex set of mixed states. In particular by considering manifolds associated to orbits passing through a selected state when acted upon by the local unitary group U(n) x U(n) of Schmidt coefficient decomposition inducing transformations, we find the following results: In the case of pure states we show that Schmidt-equivalence classes which are Lagrangian submanifolds define maximal entangled states. This implies a stronger statement as the one proposed by Bengtsson (2007). Moreover, Riemannian pull-back tensor fields split on orbits of separable states and provide a quantitative characterization of entanglement which recover the entanglement measure proposed by Schlienz and Mahler (1995). In the case of mixed states we highlight a relation between LIROVTs of order two and a class of computable separability criteria based on the Bloch-representation (de Vicente, 2007). (orig.)

Algebras of Complete Hörmander Vector Fields, and Lie-Group Construction

Directory of Open Access Journals (Sweden)

Andrea Bonfiglioli

2014-12-01

Full Text Available The aim of this note is to characterize the Lie algebras g of the analytic vector fields in RN which coincide with the Lie algebras of the (analytic Lie groups defined on RN (with its usual differentiable structure. We show that such a characterization amounts to asking that: (i g is N-dimensional; (ii g admits a set of Lie generators which are complete vector fields; (iii g satisfies Hörmander’s rank condition. These conditions are necessary, sufficient and mutually independent. Our approach is constructive, in that for any such g we show how to construct a Lie group G = (RN, * whose Lie algebra is g. We do not make use of Lie’s Third Theorem, but we only exploit the Campbell-Baker-Hausdorff-Dynkin Theorem for ODE’s.

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

QSPR Calculation of Normal Boiling Points of Organic Molecules Based on the Use of Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals

Directory of Open Access Journals (Sweden)

Eduardo A. Castro

2004-12-01

Full Text Available We report the results of a calculation of the normal boiling points of a representative set of 200 organic molecules through the application of QSPR theory. For this purpose we have used a particular set of flexible molecular descriptors, the so called Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals. Although in general the results show suitable behavior to predict this physical chemistry property, the existence of some deviant behaviors points to a need to complement this index with some other sort of molecular descriptors. Some possible extensions of this study are discussed.

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)

Quantum and semiclassical spin networks: from atomic and molecular physics to quantum computing and gravity

Science.gov (United States)

Aquilanti, Vincenzo; Bitencourt, Ana Carla P.; Ferreira, Cristiane da S.; Marzuoli, Annalisa; Ragni, Mirco

2008-11-01

The mathematical apparatus of quantum-mechanical angular momentum (re)coupling, developed originally to describe spectroscopic phenomena in atomic, molecular, optical and nuclear physics, is embedded in modern algebraic settings which emphasize the underlying combinatorial aspects. SU(2) recoupling theory, involving Wigner's 3nj symbols, as well as the related problems of their calculations, general properties, asymptotic limits for large entries, nowadays plays a prominent role also in quantum gravity and quantum computing applications. We refer to the ingredients of this theory—and of its extension to other Lie and quantum groups—by using the collective term of 'spin networks'. Recent progress is recorded about the already established connections with the mathematical theory of discrete orthogonal polynomials (the so-called Askey scheme), providing powerful tools based on asymptotic expansions, which correspond on the physical side to various levels of semi-classical limits. These results are useful not only in theoretical molecular physics but also in motivating algorithms for the computationally demanding problems of molecular dynamics and chemical reaction theory, where large angular momenta are typically involved. As for quantum chemistry, applications of these techniques include selection and classification of complete orthogonal basis sets in atomic and molecular problems, either in configuration space (Sturmian orbitals) or in momentum space. In this paper, we list and discuss some aspects of these developments—such as for instance the hyperquantization algorithm—as well as a few applications to quantum gravity and topology, thus providing evidence of a unifying background structure.

Molecular and electronic structure of osmium complexes confined to Au(111) surfaces using a self-assembled molecular bridge

Energy Technology Data Exchange (ETDEWEB)

Llave, Ezequiel de la; Herrera, Santiago E.; Adam, Catherine; Méndez De Leo, Lucila P.; Calvo, Ernesto J.; Williams, Federico J., E-mail: fwilliams@qi.fcen.uba.ar [INQUIMAE-CONICET, Departamento de Química Inorgánica, Analítica y Química-Física, Facultad Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 2, Buenos Aires C1428EHA (Argentina)

2015-11-14

The molecular and electronic structure of Os(II) complexes covalently bonded to self-assembled monolayers (SAMs) on Au(111) surfaces was studied by means of polarization modulation infrared reflection absorption spectroscopy, photoelectron spectroscopies, scanning tunneling microscopy, scanning tunneling spectroscopy, and density functional theory calculations. Attachment of the Os complex to the SAM proceeds via an amide covalent bond with the SAM alkyl chain 40° tilted with respect to the surface normal and a total thickness of 26 Å. The highest occupied molecular orbital of the Os complex is mainly based on the Os(II) center located 2.2 eV below the Fermi edge and the LUMO molecular orbital is mainly based on the bipyridine ligands located 1.5 eV above the Fermi edge.

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

An introduction to Lie group integrators – basics, new developments and applications

International Nuclear Information System (INIS)

Celledoni, Elena; Marthinsen, Håkon; Owren, Brynjulf

2014-01-01

We give a short and elementary introduction to Lie group methods. A selection of applications of Lie group integrators are discussed. Finally, a family of symplectic integrators on cotangent bundles of Lie groups is presented and the notion of discrete gradient methods is generalised to Lie groups

Fock model and Segal-Bargmann transform for minimal representations of Hermitian Lie groups

DEFF Research Database (Denmark)

Hilgert, Joachim; Kobayashi, Toshiyuki; Möllers, Jan

2012-01-01

For any Hermitian Lie group G of tube type we construct a Fock model of its minimal representation. The Fock space is defined on the minimal nilpotent K_C-orbit X in p_C and the L^2-inner product involves a K-Bessel function as density. Here K is a maximal compact subgroup of G, and g......_C=k_C+p_C is a complexified Cartan decomposition. In this realization the space of k-finite vectors consists of holomorphic polynomials on X. The reproducing kernel of the Fock space is calculated explicitly in terms of an I-Bessel function. We further find an explicit formula of a generalized Segal-Bargmann transform which...... intertwines the Schroedinger and Fock model. Its kernel involves the same I-Bessel function. Using the Segal--Bargmann transform we also determine the integral kernel of the unitary inversion operator in the Schroedinger model which is given by a J-Bessel function....

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.

Affine.m—Mathematica package for computations in representation theory of finite-dimensional and affine Lie algebras

Science.gov (United States)

Nazarov, Anton

2012-11-01

In this paper we present Affine.m-a program for computations in representation theory of finite-dimensional and affine Lie algebras and describe implemented algorithms. The algorithms are based on the properties of weights and Weyl symmetry. Computation of weight multiplicities in irreducible and Verma modules, branching of representations and tensor product decomposition are the most important problems for us. These problems have numerous applications in physics and we provide some examples of these applications. The program is implemented in the popular computer algebra system Mathematica and works with finite-dimensional and affine Lie algebras. Catalogue identifier: AENA_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENB_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, UK Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 24 844 No. of bytes in distributed program, including test data, etc.: 1 045 908 Distribution format: tar.gz Programming language: Mathematica. Computer: i386-i686, x86_64. Operating system: Linux, Windows, Mac OS, Solaris. RAM: 5-500 Mb Classification: 4.2, 5. Nature of problem: Representation theory of finite-dimensional Lie algebras has many applications in different branches of physics, including elementary particle physics, molecular physics, nuclear physics. Representations of affine Lie algebras appear in string theories and two-dimensional conformal field theory used for the description of critical phenomena in two-dimensional systems. Also Lie symmetries play a major role in a study of quantum integrable systems. Solution method: We work with weights and roots of finite-dimensional and affine Lie algebras and use Weyl symmetry extensively. Central problems which are the computations of weight multiplicities, branching and fusion coefficients are solved using one general recurrent

Determination of fragment orbitals and LCFO MO's in semiempirical methods with overlap matrices

International Nuclear Information System (INIS)

Konstantinavicius, K.V.; Lazauskas, V.M.

1988-01-01

We propose a technique for a fragment stage solution of the Roothaan equations, allowing us to obtain fragment orbitals (FO's) and to form molecular orbitals (LCFO MO'S) for the molecule from them. As an example, in the Mulliken-Wolfsberg-Helmholtz (MWH) approximation we obtain the orbitals for fragments of the simplest hydrocarbon molecules and we compare them with the FO's found in the CNDO/2 approximation. We discuss the possibilities in perturbation theory for joining the fragments and for study of the properties of the molecules in the FO basis

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.

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.

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.

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

Five Stereoactive Orbitals on Silicon: Charge and Spin Localization in the n-Si4Me10(-•) Radical Anion by Trigonal Bipyramidalization.

Science.gov (United States)

MacLeod, Matthew K; Michl, Josef

2013-05-16

RIUMP2/def2-TZVPPD calculations show that in addition to its usual conformation with charge and spin delocalized over the Si backbone, the isolated Si4Me10(-•) radical anion also has isomeric conformations with localized charge and spin. A structure with localization on a terminal Si atom has been examined in detail. In vacuum, it is calculated to lie 11.5 kcal/mol higher in energy than the charge-and-spin delocalized conformation, and in water the difference is as little as 1.6 kcal/mol. According to natural orbital and localized orbital analyses, the charge-and-spin-carrying terminal Si atom uses five stereoactive hybrid orbitals in a trigonal bipyramidal geometry. Four are built mostly from 3s and 3p atomic orbitals (AOs) and are used to attach a Si3(CH3)7 and three CH3 groups, whereas the larger equatorial fifth orbital is constructed from 4s and 4p AOs and acts as a nonbonding (radical) hybrid orbital with an occupancy of about 0.65 e.

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 ...

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

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.

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.

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 ...

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

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

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.

Self-consistent coupling of atomic orbitals to a moving charge

International Nuclear Information System (INIS)

Da Costa, H.F.M.; Micha, D.A.

1994-01-01

The authors describe the time evolution of hydrogenic orbitals perturbed by a moving charge. Starting with the equation for an atom interacting with a charge, the authors use an eikonal representation of the total wave-function, followed by an eikonal approximation, to derive coupled differential equations for the temporal change of the orbitals and the charge's trajectory. The orbitals are represented by functions with complex exponents changing with time, describing electronic density and flux changes. For each orbital, they solve a set of six coupled differential equations; two of them are derived with a time-dependent variational procedure for the real and imaginary parts of the exponents, and the other four are the Hamilton equations of the positions and momenta of the moving charge. The molecular potentials are derived from the exact expressions for the electronic energies. Results of calculations for 1s and 2s orbitals show large variation of the real exponent parts over time, with respect to asymptotic values, and that imaginary parts remain small

Trends in Strong Chemical Bonding in C2, CN, CN-, CO, N2, NO, NO+, and O2

DEFF Research Database (Denmark)

Kepp, Kasper Planeta

2017-01-01

The strong chemical bonds between C, N, and O play a central role in chemistry, and their formation and cleavage are critical steps in very many catalytic processes. The close-lying molecular orbital energies and large correlation effects pose a challenge to electronic structure calculations and ...

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).

Some quantum Lie algebras of type D{sub n} positive

Energy Technology Data Exchange (ETDEWEB)

Bautista, Cesar [Facultad de Ciencias de la Computacion, Benemerita Universidad Autonoma de Puebla, Edif 135, 14 sur y Av San Claudio, Ciudad Universitaria, Puebla Pue. CP 72570 (Mexico); Juarez-Ramirez, Maria Araceli [Facultad de Ciencias Fisico-Matematicas, Benemerita Universidad Autonoma de Puebla, Edif 158 Av San Claudio y Rio Verde sn Ciudad Universitaria, Puebla Pue. CP 72570 (Mexico)

2003-03-07

A quantum Lie algebra is constructed within the positive part of the Drinfeld-Jimbo quantum group of type D{sub 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{sub 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.

Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals.

Science.gov (United States)

Pereira, Florbela; Xiao, Kaixia; Latino, Diogo A R S; Wu, Chengcheng; Zhang, Qingyou; Aires-de-Sousa, Joao

2017-01-23

Machine learning algorithms were explored for the fast estimation of HOMO and LUMO orbital energies calculated by DFT B3LYP, on the basis of molecular descriptors exclusively based on connectivity. The whole project involved the retrieval and generation of molecular structures, quantum chemical calculations for a database with >111 000 structures, development of new molecular descriptors, and training/validation of machine learning models. Several machine learning algorithms were screened, and an applicability domain was defined based on Euclidean distances to the training set. Random forest models predicted an external test set of 9989 compounds achieving mean absolute error (MAE) up to 0.15 and 0.16 eV for the HOMO and LUMO orbitals, respectively. The impact of the quantum chemical calculation protocol was assessed with a subset of compounds. Inclusion of the orbital energy calculated by PM7 as an additional descriptor significantly improved the quality of estimations (reducing the MAE in >30%).

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.

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.

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...

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.

Spin-orbit-induced spin splittings in polar transition metal dichalcogenide monolayers

KAUST Repository

Cheng, Yingchun; Zhu, Zhiyong; Tahir, Muhammad; Schwingenschlö gl, Udo

2013-01-01

. We present ab initio electronic structure, phonon, and molecular-dynamics calculations to study the structural stability and spin-orbit-induced spin splitting in the transition metal dichalcogenide monolayers MXY (M = Mo, W and X, Y = S, Se, Te

On the intersection of irreducible components of the space of finite-dimensional Lie algebras

International Nuclear Information System (INIS)

Gorbatsevich, Vladimir V

2012-01-01

The irreducible components of the space of n-dimensional Lie algebras are investigated. The properties of Lie algebras belonging to the intersection of all the irreducible components of this kind are studied (these Lie algebras are said to be basic or founding Lie algebras). It is proved that all Lie algebras of this kind are nilpotent and each of these Lie algebras has an Abelian ideal of codimension one. Specific examples of founding Lie algebras of arbitrary dimension are described and, to describe the Lie algebras in general, we state a conjecture. The concept of spectrum of a Lie algebra is considered and some of the most elementary properties of the spectrum are studied. Bibliography: 6 titles.

Right Inferior Frontal Gyrus Activation as a Neural Marker of Successful Lying

Directory of Open Access Journals (Sweden)

Oshin eVartanian

2013-10-01

Full Text Available There is evidence to suggest that successful lying necessitates cognitive effort. We tested this hypothesis by instructing participants to lie or tell the truth under conditions of high and low working memory (WM load. The task required participants to register a response on 80 trials of identical structure within a 2 (WM Load: high, low × 2 (Instruction: truth or lie repeated-measures design. Participants were less accurate and responded more slowly when WM load was high, and also when they lied. High WM load activated the fronto-parietal WM network including dorsolateral prefrontal cortex (PFC, middle frontal gyrus, precuneus, and intraparietal cortex. Lying activated areas previously shown to underlie deception, including middle and superior frontal gyrus and precuneus. Critically, successful lying in the high vs. low WM load condition was associated with longer response latency, and it activated the right inferior frontal gyrus—a key brain region regulating inhibition. The same pattern of activation in the inferior frontal gyrus was absent when participants told the truth. These findings demonstrate that lying under high cognitive load places a burden on inhibition, and that the right inferior frontal gyrus may provide a neural marker for successful lying.

Right inferior frontal gyrus activation as a neural marker of successful lying.

Science.gov (United States)

Vartanian, Oshin; Kwantes, Peter J; Mandel, David R; Bouak, Fethi; Nakashima, Ann; Smith, Ingrid; Lam, Quan

2013-01-01

There is evidence to suggest that successful lying necessitates cognitive effort. We tested this hypothesis by instructing participants to lie or tell the truth under conditions of high and low working memory (WM) load. The task required participants to register a response on 80 trials of identical structure within a 2 (WM Load: high, low) × 2 (Instruction: truth or lie) repeated-measures design. Participants were less accurate and responded more slowly when WM load was high, and also when they lied. High WM load activated the fronto-parietal WM network including dorsolateral prefrontal cortex (PFC), middle frontal gyrus, precuneus, and intraparietal cortex. Lying activated areas previously shown to underlie deception, including middle and superior frontal gyrus and precuneus. Critically, successful lying in the high vs. low WM load condition was associated with longer response latency, and it activated the right inferior frontal gyrus-a key brain region regulating inhibition. The same pattern of activation in the inferior frontal gyrus was absent when participants told the truth. These findings demonstrate that lying under high cognitive load places a burden on inhibition, and that the right inferior frontal gyrus may provide a neural marker for successful lying.

Induced Orbital Paramagnetism and Paratropism in Closed-Shell Molecules

Science.gov (United States)

Pelloni, Stefano; Lazzeretti, Paolo; Zanasi, Riccardo

2009-07-01

Three-dimensional models of the quantum-mechanical current density induced by a uniform magnetic field in the electron cloud have been obtained for closed-shell systems BeH-, BH, and CH+, characterized by induced orbital paramagnetism, and in planar unsaturated hydrocarbons C4H4 and clamped C8H8, exhibiting π paramagnetism. It is shown that, even for these paramagnetic systems, the paramagnetic contributions to magnetic susceptibilities and nuclear magnetic shielding, customarily taken into account in perturbation theory approaches, can formally be eliminated via the procedure of continuous transformation of the origin of the current density-paramagnetic zero. The definition of magnetic response properties can therefore be recast as a sum of two formally "diamagnetic" terms for any molecule, including systems showing strong induced orbital paramagnetism. It is shown that the paramagnetism in the compounds studied arises from the nodal topology of the electronic wave function. In particular, paratropic vortices circulate about stagnation lines at the intersection of nodal surfaces of the highest-occupied zero-order molecular orbital and corresponding first-order orbital.

An ab initio study on four low-lying electronic potential energy curves for atomic cesium and rare gas pairs

International Nuclear Information System (INIS)

Kobayashi, Takanori; Yuki, Kenta; Matsuoka, Leo

2016-01-01

Using multireference configuration interaction (MRCI) calculations with single and double excitation levels, Davidson correction, and a spin-orbit (SO) effective core potential, we have developed a series of four low-lying electronic potential energy curves (PECs) for the pairs formed between a cesium atom (Cs) and a rare gas (Rg = He, Ne, Ar, Kr, and Xe). The results obtained at the MRCI level were compared with those generated at the SOCI level, which were recently reported by Blank et al. The shapes of the PECs were essentially the same when the same basis set was used. Based on this agreement, more precise PECs for Cs-Rg pairs were calculated using a larger basis set for Rg. (author)

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.

First-principles molecular dynamics study of Al/Alq3 interfaces

Directory of Open Access Journals (Sweden)

Kousuke Takeuchi et al

2007-01-01

Full Text Available We have carried out first-principles molecular dynamics simulations of Al deposition on tris (8-hydroxyquinoline aluminum (Alq3 layers to investigate atomic geometries and electronic properties of Al/Alq3 interfaces. Al atoms were ejected to Alq3 one by one with the kinetic energy of 37.4 kJ/mol, which approximately corresponds to the average kinetic energy of Al at the boiling temperature of metal Al. The first Al atom interacts with two of the three O atoms of meridional Alq3. Following Al atoms interact with Alq3 rather weakly and they tend to aggregate each other to form Al clusters. During the deposition process, Alq3 was not broken and its molecular structure remained essentially intact. At the interface, weak bonds between deposited Al atoms and N and C atoms were formed. The projected density of states (PDOS onto the Alq3 molecular orbitals shows gap states in between the highest occupied molecular orbitals (HOMOs and the lowest unoccupied molecular orbitals (LUMOs, which were experimentally observed by ultraviolet photoelectron spectroscopy (UPS and metastable atom electron spectroscopy (MAES. Our results show that even though the Alq3 molecular structure is retained, weak N–Al and C–Al bonds induce gap states.

Mean Orbital Elements for Geosynchronous Orbit - II - Orbital inclination, longitude of ascending node, mean longitude

Directory of Open Access Journals (Sweden)

Kyu-Hong Choi

1990-06-01

Full Text Available The osculating orbital elements include the mean, secular, long period, and short period terms. The iterative algorithm used for conversion of osculating orbital elements to mean orbital elements is described. The mean orbital elements of Wc, Ws, and L are obtained.

Lying in the Name of the Collective Good: A Developmental Study

Science.gov (United States)

Fu, Genyue; Evans, Angela D.; Wang, Lingfeng; Lee, Kang

2008-01-01

The present study examined the developmental origin of "blue lies", a pervasive form of lying in the adult world that is told purportedly to benefit a collective. Seven, 9-, and 11-year-old Chinese children were surreptitiously placed in a real-life situation where they decided whether to lie to conceal their group's cheating behavior. Children…

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 ...

[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.

Micro-orbits in a many-brane model and deviations from Newton's 1/r^2 law

Science.gov (United States)

Donini, A.; Marimón, S. G.

2016-12-01

We consider a five-dimensional model with geometry M = M_4 × S_1, with compactification radius R. The Standard Model particles are localized on a brane located at y=0, with identical branes localized at different points in the extra dimension. Objects located on our brane can orbit around objects located on a brane at a distance d=y/R, with an orbit and a period significantly different from the standard Newtonian ones. We study the kinematical properties of the orbits, finding that it is possible to distinguish one motion from the other in a large region of the initial conditions parameter space. This is a warm-up to study if a SM-like mass distribution on one (or more) distant brane(s) may represent a possible dark matter candidate. After using the same technique to the study of orbits of objects lying on the same brane (d=0), we apply this method to the detection of generic deviations from the inverse-square Newton law. We propose a possible experimental setup to look for departures from Newtonian motion in the micro-world, finding that an order of magnitude improvement on present bounds can be attained at the 95% CL under reasonable assumptions.

Micro-orbits in a many-brane model and deviations from Newton's 1/r"2 law

International Nuclear Information System (INIS)

Donini, A.; Marimon, S.G.

2016-01-01

We consider a five-dimensional model with geometry M = M_4 x S_1, with compactification radius R. The Standard Model particles are localized on a brane located at y = 0, with identical branes localized at different points in the extra dimension. Objects located on our brane can orbit around objects located on a brane at a distance d = y/R, with an orbit and a period significantly different from the standard Newtonian ones. We study the kinematical properties of the orbits, finding that it is possible to distinguish one motion from the other in a large region of the initial conditions parameter space. This is a warm-up to study if a SM-like mass distribution on one (or more) distant brane(s) may represent a possible dark matter candidate. After using the same technique to the study of orbits of objects lying on the same brane (d = 0), we apply this method to the detection of generic deviations from the inverse-square Newton law. We propose a possible experimental setup to look for departures from Newtonian motion in the micro-world, finding that an order of magnitude improvement on present bounds can be attained at the 95% CL under reasonable assumptions. (orig.)

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.

PyORBIT: A Python Shell For ORBIT

Energy Technology Data Exchange (ETDEWEB)

Jean-Francois Ostiguy; Jeffrey Holmes

2003-07-01

ORBIT is code developed at SNS to simulate beam dynamics in accumulation rings and synchrotrons. The code is structured as a collection of external C++ modules for SuperCode, a high level interpreter shell developed at LLNL in the early 1990s. SuperCode is no longer actively supported and there has for some time been interest in replacing it by a modern scripting language, while preserving the feel of the original ORBIT program. In this paper, we describe a new version of ORBIT where the role of SuperCode is assumed by Python, a free, well-documented and widely supported object-oriented scripting language. We also compare PyORBIT to ORBIT from the standpoint of features, performance and future expandability.

PyORBIT: A Python Shell For ORBIT

International Nuclear Information System (INIS)

Jean-Francois Ostiguy; Jeffrey Holmes

2003-01-01

ORBIT is code developed at SNS to simulate beam dynamics in accumulation rings and synchrotrons. The code is structured as a collection of external C++ modules for SuperCode, a high level interpreter shell developed at LLNL in the early 1990s. SuperCode is no longer actively supported and there has for some time been interest in replacing it by a modern scripting language, while preserving the feel of the original ORBIT program. In this paper, we describe a new version of ORBIT where the role of SuperCode is assumed by Python, a free, well-documented and widely supported object-oriented scripting language. We also compare PyORBIT to ORBIT from the standpoint of features, performance and future expandability

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

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).

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)

Mixing of the lowest-lying qqq configurations with JP =1/2- in different hyperfine interaction models

Science.gov (United States)

Chen, Jia; An, Chunsheng; Chen, Hong

2018-02-01

We investigate mixing of the lowest-lying qqq configurations with JP = 1/2- caused by the hyperfine interactions between quarks mediated by Goldstone Boson Exchange, One Gluon Exchange, and both Goldstone Boson and One Gluon exchange, respectively. The first orbitally excited nucleon, Σ, Λ and Ξ states are considered. Contributions of both the contact term and tensor term are taken into account. Our numerical results show that mixing of the studied configurations in the two employed hyperfine interaction models are very different. Therefore, the present results, which should affect the strong and electromagnetic decays of baryon resonances, may be used to examine the present employed hyperfine interaction models. Supported by National Natural Science Foundation of China (11675131,11645002), Chongqing Natural Science Foundation (cstc2015jcyjA00032) and Fundamental Research Funds for the Central Universities (SWU115020)

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.

Cardiovascular Molecular Imaging

International Nuclear Information System (INIS)

Lee, Kyung Han

2009-01-01

Molecular imaging strives to visualize processes in living subjects at the molecular level. Monitoring biochemical processes at this level will allow us to directly track biological processes and signaling events that lead to pathophysiological abnormalities, and help make personalized medicine a reality by allowing evaluation of therapeutic efficacies on an individual basis. Although most molecular imaging techniques emerged from the field of oncology, they have now gradually gained acceptance by the cardiovascular community. Hence, the availability of dedicated high-resolution small animal imaging systems and specific targeting imaging probes is now enhancing our understanding of cardiovascular diseases and expediting the development of newer therapies. Examples include imaging approaches to evaluate and track the progress of recent genetic and cellular therapies for treatment of myocardial ischemia. Other areas include in vivo monitoring of such key molecular processes as angiogenesis and apoptosis. Cardiovascular molecular imaging is already an important research tool in preclinical experiments. The challenge that lies ahead is to implement these techniques into the clinics so that they may help fulfill the promise of molecular therapies and personalized medicine, as well as to resolve disappointments and controversies surrounding the field

Discontinuous approximate molecular electronic wave-functions

International Nuclear Information System (INIS)

Stuebing, E.W.; Weare, J.H.; Parr, R.G.

1977-01-01

Following Kohn, Schlosser and Marcus and Weare and Parr an energy functional is defined for a molecular problem which is stationary in the neighborhood of the exact solution and permits the use of trial functions that are discontinuous. The functional differs from the functional of the standard Rayleigh--Ritz method in the replacement of the usual kinetic energy operators circumflex T(μ) with operators circumflex T'(μ) = circumflex T(μ) + circumflex I(μ) generates contributions from surfaces of nonsmooth behavior. If one uses the nabla PSI . nabla PSI way of writing the usual kinetic energy contributions, one must add surface integrals of the product of the average of nabla PSI and the change of PSI across surfaces of discontinuity. Various calculations are carried out for the hydrogen molecule-ion and the hydrogen molecule. It is shown that ab initio calculations on molecules can be carried out quite generally with a basis of atomic orbitals exactly obeying the zero-differential overlap (ZDO) condition, and a firm basis is thereby provided for theories of molecular electronic structure invoking the ZDO aoproximation. It is demonstrated that a valence bond theory employing orbitals exactly obeying ZDO can provide an adequate account of chemical bonding, and several suggestions are made regarding molecular orbital methods

Synthesis, spectroscopic investigations, DFT studies, molecular docking and antimicrobial potential of certain new indole-isatin molecular hybrids: Experimental and theoretical approaches

Science.gov (United States)

Almutairi, Maha S.; Zakaria, Azza S.; Ignasius, P. Primsa; Al-Wabli, Reem I.; Joe, Isaac Hubert; Attia, Mohamed I.

2018-02-01

Indole-isatin molecular hybrids 5a-i have been synthesized and characterized by different spectroscopic methods to be evaluated as new antimicrobial agents against a panel of Gram positive bacteria, Gram negative bacteria, and moulds. Compound 5h was selected as a representative example of the prepared compounds 5a-i to perform computational investigations. Its vibrational properties have been studied using FT-IR and FT-Raman with the aid of density functional theory approach. The natural bond orbital analysis as well as HOMO and LUMO molecular orbitals investigations of compound 5h were carried out to explore its possible intermolecular delocalization or hyperconjugation and its possible interactions with the target protein. Molecular docking of compound 5h predicted its binding mode with the fungal target protein.

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

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.

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.

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 ...

Orbit Propagation and Determination of Low Earth Orbit Satellites

Directory of Open Access Journals (Sweden)

Ho-Nien Shou

2014-01-01

Full Text Available This paper represents orbit propagation and determination of low Earth orbit (LEO satellites. Satellite global positioning system (GPS configured receiver provides position and velocity measures by navigating filter to get the coordinates of the orbit propagation (OP. The main contradictions in real-time orbit which is determined by the problem are orbit positioning accuracy and the amount of calculating two indicators. This paper is dedicated to solving the problem of tradeoffs. To plan to use a nonlinear filtering method for immediate orbit tasks requires more precise satellite orbit state parameters in a short time. Although the traditional extended Kalman filter (EKF method is widely used, its linear approximation of the drawbacks in dealing with nonlinear problems was especially evident, without compromising Kalman filter (unscented Kalman Filter, UKF. As a new nonlinear estimation method, it is measured at the estimated measurements on more and more applications. This paper will be the first study on UKF microsatellites in LEO orbit in real time, trying to explore the real-time precision orbit determination techniques. Through the preliminary simulation results, they show that, based on orbit mission requirements and conditions using UKF, they can satisfy the positioning accuracy and compute two indicators.

Discrete finite nilpotent Lie analogs: New models for unified gauge field theory

International Nuclear Information System (INIS)

Kornacker, K.

1978-01-01

To each finite dimensional real Lie algebra with integer structure constants there corresponds a countable family of discrete finite nilpotent Lie analogs. Each finite Lie analog maps exponentially onto a finite unipotent group G, and is isomorphic to the Lie algebra of G. Reformulation of quantum field theory in discrete finite form, utilizing nilpotent Lie analogs, should elminate all divergence problems even though some non-Abelian gauge symmetry may not be spontaneously broken. Preliminary results in the new finite representation theory indicate that a natural hierarchy of spontaneously broken symmetries can arise from a single unbroken non-Abelian gauge symmetry, and suggest the possibility of a new unified group theoretic interpretation for hadron colors and flavors

The applications of a higher-dimensional Lie algebra and its decomposed subalgebras.

Science.gov (United States)

Yu, Zhang; Zhang, Yufeng

2009-01-15

With the help of invertible linear transformations and the known Lie algebras, a higher-dimensional 6 x 6 matrix Lie algebra smu(6) is constructed. It follows a type of new loop algebra is presented. By using a (2 + 1)-dimensional partial-differential equation hierarchy we obtain the integrable coupling of the (2 + 1)-dimensional KN integrable hierarchy, then its corresponding Hamiltonian structure is worked out by employing the quadratic-form identity. Furthermore, a higher-dimensional Lie algebra denoted by E, is given by decomposing the Lie algebra smu(6), then a discrete lattice integrable coupling system is produced. A remarkable feature of the Lie algebras smu(6) and E is used to directly construct integrable couplings.

The vacuum preserving Lie algebra of a classical W-algebra

International Nuclear Information System (INIS)

Feher, L.; Tsutsui, I.

1993-07-01

We simplify and generalize an argument due to Bowcock and Watts showing that one can associate a finite Lie algebra (the 'classical vacuum preserving algebra') containing the Moebius sl(2) subalgebra to any classical W-algebra. Our construction is based on a kinematical analysis of the Poisson brackets of quasi-fields. In the case of the W S G -subalgebra S of a simple Lie algebra G, we exhibit a natural isomorphism between this finite Lie algebra and G whereby the Moebius sl(2) is identified with S. (orig.)

The role of executive functions and theory of mind in children's prosocial lie-telling.

Science.gov (United States)

Williams, Shanna; Moore, Kelsey; Crossman, Angela M; Talwar, Victoria

2016-01-01

Children's prosocial lying was examined in relation to executive functioning skills and theory of mind development. Prosocial lying was observed using a disappointing gift paradigm. Of the 79 children (ages 6-12 years) who completed the disappointing gift paradigm, 47 (59.5%) told a prosocial lie to a research assistant about liking their prize. In addition, of those children who told prosocial lies, 25 (53.2%) maintained semantic leakage control during follow-up questioning, thereby demonstrating advanced lie-telling skills. When executive functioning was examined, children who told prosocial lies were found to have significantly higher performance on measures of working memory and inhibitory control. In addition, children who lied and maintained semantic leakage control also displayed more advanced theory of mind understanding. Although children's age was not a predictor of lie-telling behavior (i.e., truthful vs. lie-teller), age was a significant predictor of semantic leakage control, with older children being more likely to maintain their lies during follow-up questioning. Copyright © 2015 Elsevier Inc. All rights reserved.

Rehabilitation of orbital cavity after orbital exenteration using polymethyl methacrylate orbital prosthesis

Directory of Open Access Journals (Sweden)

Sumeet Jain

2016-01-01

Full Text Available Squamous cell carcinoma of the eyelid is the second most common malignant neoplasm of the eye with the incidence of 0.09 and 2.42 cases/100 000 people. Orbital invasion is a rare complication but, if recognized early, can be treated effectively with exenteration. Although with advancements in technology such as computer-aided design and computer-aided manufacturing, material science, and retentive methods like implants, orbital prosthesis with stock ocular prosthesis made of methyl methacrylate retained by anatomic undercuts is quiet effective and should not be overlooked and forgotten. This clinical report describes prosthetic rehabilitation of two male patients with polymethyl methacrylate resin orbital prosthesis after orbital exenteration, for squamous cell carcinoma of the upper eyelid. The orbital prosthesis was sufficiently retained by hard and soft tissue undercuts without any complications. The patients using the prosthesis are quite satisfied with the cosmetic results and felt comfortable attending the social events.

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.

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.

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].

An introduction to Lie groups and the geometry of homogeneous spaces

CERN Document Server

Arvanitoyeorgos, Andreas

2003-01-01

It is remarkable that so much about Lie groups could be packed into this small book. But after reading it, students will be well-prepared to continue with more advanced, graduate-level topics in differential geometry or the theory of Lie groups. The theory of Lie groups involves many areas of mathematics. In this book, Arvanitoyeorgos outlines enough of the prerequisites to get the reader started. He then chooses a path through this rich and diverse theory that aims for an understanding of the geometry of Lie groups and homogeneous spaces. In this way, he avoids the extra detail needed for a thorough discussion of other topics. Lie groups and homogeneous spaces are especially useful to study in geometry, as they provide excellent examples where quantities (such as curvature) are easier to compute. A good understanding of them provides lasting intuition, especially in differential geometry. The book is suitable for advanced undergraduates, graduate students, and research mathematicians interested in differenti...

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

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)

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.

Theory and practice of uncommon molecular electronic configurations.

Science.gov (United States)

Gryn'ova, Ganna; Coote, Michelle L; Corminboeuf, Clemence

2015-01-01

The electronic configuration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from the ordering of electrons within the molecule's set of orbitals. Organic molecules that have open-shell ground states and interesting physicochemical properties, particularly those influencing their spin alignment, are of immense interest within the up-and-coming field of molecular electronics. In this advanced review, we scrutinize various qualitative rules of orbital occupation and spin alignment, viz., the aufbau principle, Hund's multiplicity rule, and dynamic spin polarization concept, through the prism of quantum mechanics. While such rules hold in selected simple cases, in general the spin state of a system depends on a combination of electronic factors that include Coulomb and Pauli repulsion, nuclear attraction, kinetic energy, orbital relaxation, and static correlation. A number of fascinating chemical systems with spin states that fluctuate between triplet and open-shell singlet, and are responsive to irradiation, pH, and other external stimuli, are highlighted. In addition, we outline a range of organic molecules with intriguing non-aufbau orbital configurations. In such quasi-closed-shell systems, the singly occupied molecular orbital (SOMO) is energetically lower than one or more doubly occupied orbitals. As a result, the SOMO is not affected by electron attachment to or removal from the molecule, and the products of such redox processes are polyradicals. These peculiar species possess attractive conductive and magnetic properties, and a number of them that have already been developed into molecular electronics applications are highlighted in this review. WIREs Comput Mol Sci 2015, 5:440-459. doi: 10.1002/wcms.1233 For further resources related to this article, please visit the WIREs website.

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° ...

Theoretical study of molecular vibrations in electron momentum spectroscopy experiments on furan: An analytical versus a molecular dynamical approach

International Nuclear Information System (INIS)

Morini, Filippo; Deleuze, Michael S.; Watanabe, Noboru; Takahashi, Masahiko

2015-01-01

The influence of thermally induced nuclear dynamics (molecular vibrations) in the initial electronic ground state on the valence orbital momentum profiles of furan has been theoretically investigated using two different approaches. The first of these approaches employs the principles of Born-Oppenheimer molecular dynamics, whereas the so-called harmonic analytical quantum mechanical approach resorts to an analytical decomposition of contributions arising from quantized harmonic vibrational eigenstates. In spite of their intrinsic differences, the two approaches enable consistent insights into the electron momentum distributions inferred from new measurements employing electron momentum spectroscopy and an electron impact energy of 1.2 keV. Both approaches point out in particular an appreciable influence of a few specific molecular vibrations of A 1 symmetry on the 9a 1 momentum profile, which can be unravelled from considerations on the symmetry characteristics of orbitals and their energy spacing

Classification of filiform Lie algebras up to dimension 7 over finite fields

OpenAIRE

Falcón Ganfornina, Óscar Jesús; Falcón Ganfornina, Raúl Manuel; Núñez Valdés, Juan; Pacheco Martínez, Ana María; Villar Liñán, María Trinidad

2016-01-01

This paper tries to develop a recent research which consists in using Discrete Mathematics as a tool in the study of the problem of the classification of Lie algebras in general, dealing in this case with filiform Lie algebras up to dimension 7 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 main results, we find out that there exist, up to isomor...

The applications of a higher-dimensional Lie algebra and its decomposed subalgebras

International Nuclear Information System (INIS)

Yu Zhang; Zhang Yufeng

2009-01-01

With the help of invertible linear transformations and the known Lie algebras, a higher-dimensional 6 x 6 matrix Lie algebra sμ(6) is constructed. It follows a type of new loop algebra is presented. By using a (2 + 1)-dimensional partial-differential equation hierarchy we obtain the integrable coupling of the (2 + 1)-dimensional KN integrable hierarchy, then its corresponding Hamiltonian structure is worked out by employing the quadratic-form identity. Furthermore, a higher-dimensional Lie algebra denoted by E, is given by decomposing the Lie algebra sμ(6), then a discrete lattice integrable coupling system is produced. A remarkable feature of the Lie algebras sμ(6) and E is used to directly construct integrable couplings

The applications of a higher-dimensional Lie algebra and its decomposed subalgebras

Science.gov (United States)

Yu, Zhang; Zhang, Yufeng

2009-01-01

With the help of invertible linear transformations and the known Lie algebras, a higher-dimensional 6 × 6 matrix Lie algebra sμ(6) is constructed. It follows a type of new loop algebra is presented. By using a (2 + 1)-dimensional partial-differential equation hierarchy we obtain the integrable coupling of the (2 + 1)-dimensional KN integrable hierarchy, then its corresponding Hamiltonian structure is worked out by employing the quadratic-form identity. Furthermore, a higher-dimensional Lie algebra denoted by E, is given by decomposing the Lie algebra sμ(6), then a discrete lattice integrable coupling system is produced. A remarkable feature of the Lie algebras sμ(6) and E is used to directly construct integrable couplings. PMID:20084092

Lie algebras under constraints and nonbijective canonical transformations

International Nuclear Information System (INIS)

Kibler, M.; Winternitz, P.

1987-10-01

The concept of a Lie algebra under constraints is developed in connection with the theory of nonbijective canonical transformations. A finite dimensional vector space M, carrying a faithful linear representation of a Lie algebra L, is mapped into a lower dimensional space antiM in such a maner that a subalgebra L 0 of L is mapped into D(L 0 ) = 0. The Lie algebra L under the constraint D(L 0 ) = 0 is the largest subalgebra L 1 of L that can be represented faithfully on antiM. If L 0 is semi-simple, then L 1 is shown to be the centraliser cent L L 0 . If L is semi-simple and L 0 is an one-dimensional diagonal subalgebra of a Cartan subalgebra of L, then L 1 is shown to be the factor algebra cent L L 0 /L 0 . The latter two results are applied to nonbijective canonical transformations generalizing the Kustaanheimo-Stiefel transformation

The Influence of Lying Body Position on Handwriting.

Science.gov (United States)

Dziedzic, Tomasz

2016-01-01

Although the problem of handwriting variability due to lying body position has practical significance, particularly for last will cases, it has not been sufficiently studied. The presented experiment aimed to recognize how such posture may influence handwriting features. Samples of text and signatures were collected from 50 healthy individuals, aged 23-58, produced in three postures: typical sitting position (SP) and two different lying positions (LP1 & LP2). Using the SP sample of each individual as a specimen, eleven characteristics in LP1 and LP2 samples were evaluated as similar or different. Nine other features were measured with a specialized software, and their conformity was tested with Student's t-test. Although none of the characteristics differed significantly in most cases, variation occurred in pen pressure, margins, baselines, and heights of letters. Additionally, a series of blind tests revealed that lying position of the individuals did not hinder the possibility to identify their writings. © 2015 American Academy of Forensic Sciences.