Science.gov

Sample records for molecular orbital diagrams

  1. Visualization of Molecular Orbitals: Formaldehyde

    ERIC Educational Resources Information Center

    Olcott, Richard J.

    1972-01-01

    Describes a computer program that plots a solid" representation of molecular orbital charge density which can be used to analyze wave functions of molecules. Illustrated with diagrams for formaldehyde. (AL)

  2. Open Orbits and Augmentations of Dynkin Diagrams

    E-print Network

    Fan, Sin Tsun Edward

    2008-01-01

    Given any representation V of a complex linear reductive Lie group G_0, we show that a larger semi-simple Lie group G with g=g_0 + V + V* + ..., exists precisely when V has a finite number of G_0-orbits. In particular, V admits an open G_0-orbit. Furthermore, this corresponds to an augmentation of the Dynkin diagram of g_0. The representation theory of g should be useful in describing the geometry of manifolds with stable forms as studied by Hitchin.

  3. Molecular Orbital Analysis Based on Fragment Molecular Orbital Scheme

    SciTech Connect

    Sekino, Hideo; Kengoku, Yasuo; Sugiki, Sin-ichirou; Kurita, Noriyuki

    2003-09-12

    Dipole and quadrupole moments computed in the fragment molecular orbital (FMO) scheme reproduce the results from the full molecular orbital (MO) theory within a few percent error. It is also shown that the FMO molecular orbitals for creating the FMO density matrix of each fragment provide qualitatively correct information on the chemical active sites of molecular aggregates in comparison with the full MO counterpart. The FMO also provides correct HOMO for single strand DNA, while the ordering of the LUMO among the fragments is not correct.

  4. Basic primitives for molecular diagram sketching

    PubMed Central

    2010-01-01

    A collection of primitive operations for molecular diagram sketching has been developed. These primitives compose a concise set of operations which can be used to construct publication-quality 2 D coordinates for molecular structures using a bare minimum of input bandwidth. The input requirements for each primitive consist of a small number of discrete choices, which means that these primitives can be used to form the basis of a user interface which does not require an accurate pointing device. This is particularly relevant to software designed for contemporary mobile platforms. The reduction of input bandwidth is accomplished by using algorithmic methods for anticipating probable geometries during the sketching process, and by intelligent use of template grafting. The algorithms and their uses are described in detail. PMID:20923555

  5. Jamming phase diagram of colloidal dispersions by molecular dynamics simulations

    E-print Network

    Wu, Jianzhong

    Jamming phase diagram of colloidal dispersions by molecular dynamics simulations Anil Kumar report a three-dimensional jamming phase diagram of a model colloidal system obtained from molecular­Verwey­Overbeek potential. The jamming threshold is uniquely defined in terms of the critical volume fraction, the critical

  6. Some Observations on Molecular Orbital Theory

    ERIC Educational Resources Information Center

    Journal of Chemical Education, 2005

    2005-01-01

    A few flawed predictions in the context of homonuclear diatomic molecules are presented in order to introduce students to molecular orbital (MO) theory. A common misrepresentation of the relationship between the energy of an atomic orbital and the energy of the MO associated with the atomic orbital is illustrated.

  7. A Simple Huckel Molecular Orbital Plotter

    ERIC Educational Resources Information Center

    Ramakrishnan, Raghunathan

    2013-01-01

    A program is described and presented to readily plot the molecular orbitals from a Huckel calculation. The main features of the program and the scope of its applicability are discussed through some example organic molecules. (Contains 2 figures.)

  8. How Different Variants of Orbit Diagrams Influence Student Explanations of the Seasons

    ERIC Educational Resources Information Center

    Lee, Victor R.

    2010-01-01

    The cause of the seasons is often associated with a very particular alternative conception: That the earth's orbit around the sun is highly elongated, and the differences in distance result in variations in temperature. It has been suggested that the standard diagrams used to depict the earth's orbit may be in some way responsible for the initial…

  9. Molecular Complexation and Phase Diagrams of Urea/PEG Mixtures

    NASA Astrophysics Data System (ADS)

    Fu, Guoepeng; Kyu, Thein

    2014-03-01

    Polyethylene glycol (PEG) and urea complexation has been known to form a stable crystal due to molecular complexation. The effect of molecular weight of PEG on the phase diagrams of its blends with urea has been explored. In the case of high molecular weight PEG8k/urea, the observed phase diagram is azeotrope, accompanied by eutectoid reactions in the submerged phases such as induced stable ``alpha'' phase crystals and metastable ``beta'' phase crystals. The metastable crystal can transform to stable crystal under a certain thermal annealing condition. However, the phase diagram of PEG1k/urea is of coexistence loop, whereas PEG400/urea exhibits eutectic character. Subsequently, the change of azeotrope to eutectic behavior with PEG molecular weight is analyzed in the context of the combined Flory-Huggins theory of liquid-liquid demixing and phase field theory of crystal solidification. Of particular interest is that only a very small urea amount (2 wt%) is needed to form a stable inclusion crystal via complexation with PEG. Potential application in lithium battery is discussed based on AC impedance spectroscopy and cyclic voltammetry. Supported by NSF-DMR 1161070.

  10. Molecular Orbitals of NO, NO[superscript+], and NO[superscript-]: A Computational Quantum Chemistry Experiment

    ERIC Educational Resources Information Center

    Orenha, Renato P.; Galembeck, Sérgio E.

    2014-01-01

    This computational experiment presents qualitative molecular orbital (QMO) and computational quantum chemistry exercises of NO, NO[superscript+], and NO[superscript-]. Initially students explore several properties of the target molecules by Lewis diagrams and the QMO theory. Then, they compare qualitative conclusions with EHT and DFT calculations…

  11. Spin–orbit interaction mediated molecular dissociation

    SciTech Connect

    Kokkonen, E. Jänkälä, K.; Kettunen, J. A.; Heinäsmäki, S.; Karpenko, A.; Huttula, M.; Löytynoja, T.; Division of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, S-106 91 Stockholm

    2014-05-14

    The effect of the spin–orbit interaction to photofragmentation is investigated in the mercury(II) bromide (HgBr{sub 2}) molecule. Changes in the fragmentation between the two spin–orbit components of Hg 5d photoionization, as well as within the molecular-field-splitted levels of these components are observed. Dissociation subsequent to photoionization is studied with synchrotron radiation and photoelectron-photoion coincidence spectroscopy. The experimental results are accompanied by relativistic ab initio analysis of the photoelectron spectrum.

  12. Section 2 Simple Molecular Orbital Theory In this section, the conceptual framework of molecular orbital theory is developed.

    E-print Network

    Simons, Jack

    Section 2 Simple Molecular Orbital Theory In this section, the conceptual framework of molecular orbital theory is developed. Applications are presented and problems are given and solved within. Unlike most texts on molecular orbital theory and quantum mechanics, this text treats polyatomic

  13. Exact phase diagram of multi-orbital spin-fermion model for hole doped cuprates

    NASA Astrophysics Data System (ADS)

    Meetei, Oinam Nganba; Fischer, Mark; Lawler, Michael; Paramekanti, Arun; Kim, Eun-Ah

    2015-03-01

    Recent experiments revealing the ubiquitous presence of spin and charge ordered states in hole-doped cuprates have placed the study of broken symmetry states at the center of high Tc superconductivity research. Here we aim to understand the phase diagram of broken symmetry states using a simple model that captures the essence of hole doped cuprates. The model consists of itinerant quantum holes on oxygen p-orbitals coupled to classical Cu spins. It is amenable to sign problem free Monte-Carlo simulation allowing us to study finite temperature properties as well as unbiased determination of ground state spin and charge configuration. As a function of system parameters, we obtain a rich phase diagram. Our analysis provides a transparent and unifying picture for various charge and spin ordered states as arising from frustration of antiferromagnetic order due to hole doping, through exact finite temperature phase diagram of the model. Supported by the U.S. Department of Energy Grant DE-SC0010313.

  14. Ultrafast molecular orbital imaging based on attosecond photoelectron diffraction.

    PubMed

    Li, Yang; Qin, Meiyan; Zhu, Xiaosong; Zhang, Qingbin; Lan, Pengfei; Lu, Peixiang

    2015-04-20

    We present ab initio numerical study of ultrafast ionization dynamics of H(2)(+) as well as CO(2) and N(2) exposed to linearly polarized attosecond extreme ultraviolet pulses. When the molecules are aligned perpendicular to laser polarization direction, photonionization of these molecules show clear and distinguishing diffraction patterns in molecular attosecond photoelectron momentum distributions. The internuclear distances of the molecules are related to the position of the associated diffraction patterns, which can be determined with high accuracy. Moreover, the relative heights of the diffraction fringes contain fruitful information of the molecular orbital structures. We show that the diffraction spectra can be well produced using the two-center interference model. By adopting a simple inversion algorithm which takes into account the symmetry of the initial molecular orbital, we can retrieve the molecular orbital from which the electron is ionized. Our results offer possibility for imaging of molecular structure and orbitals by performing molecular attosecond photoelectron diffraction. PMID:25969107

  15. Metastability of Molecular Phases of Nitrogen: Implications to the Phase Diagram

    SciTech Connect

    Lorenzana, H E; Evans, W J; Lipp, M J

    2001-09-12

    Despite their simplicity, diatomic molecules of first row elements can exhibit very complex phase diagrams. Determination of the phase diagrams can be further complicated by the existence of hysteretic molecular phases that can be observed over large regions of coexistence. Here we present evidence for a previously unreported molecular phase of nitrogen existing at room temperature at least over the range of 33-74 GPa. Our measurements show that sample history may have a significant impact on the thermodynamic states accessed by the molecular nitrogen solid and, by extension, also on the established phase diagram.

  16. Orbital Energy Levels in Molecular Hydrogen. A Simple Approach.

    ERIC Educational Resources Information Center

    Willis, Christopher J.

    1988-01-01

    Described are the energetics involved in the formation of molecular hydrogen using concepts that should be familiar to students beginning the study of molecular orbital theory. Emphasized are experimental data on ionization energies. Included are two-electron atomic and molecular systems. (CW)

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

    SciTech Connect

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

    1995-11-01

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

  18. Molecular design of electron transport with orbital rule: toward conductance-decay free molecular junctions.

    PubMed

    Tada, Tomofumi; Yoshizawa, Kazunari

    2015-12-01

    In this study, we report our viewpoint of single molecular conductance in terms of frontier orbitals. The orbital rule derived from orbital phase and amplitude is a powerful guideline for the qualitative understanding of molecular conductance in both theoretical and experimental studies. The essence of the orbital rule is the phase-related quantum interference, and on the basis of this rule a constructive or destructive pathway for electron transport is easily predicted. We have worked on the construction of the orbital rule for more than ten years and recently found from its application that ?-stacked molecular junctions fabricated experimentally are in line with the concept for conductance-decay free junctions. We explain the orbital rule using benzene molecular junctions with the para-, meta- and ortho-connections and discuss linear ?-conjugated chains and ?-stacked molecular junctions with respect to their small decay factors in this manuscript. PMID:26584208

  19. Root systems and diagram calculus. III. Semi-Coxeter orbits of linkage diagrams and the Carter theorem

    E-print Network

    Stekolshchik, Rafael

    2011-01-01

    For any Carter diagram $\\Gamma$, a linkage diagram is obtained from $\\Gamma$ by adding one root together with its bonds such that the resulting subset of roots is linearly independent. Given a linkage diagram, we associate the linkage labels vector, or, for short, linkage labels, which are like the Dynkin labels. Similarly to dual Weyl group, we introduce the group $W^{\\vee}_L$ associated with $\\Gamma$, and we call it the dual partial Weyl group. The linkage labels vectors connected under the action of $W^{\\vee}_L$ constitute the linkage system$\\mathscr{L}(\\Gamma)$, which is similar to the weight system arising in the representation theory of the semisimple Lie algebras. The Carter theorem states that every element of a Weyl group $W$ is expressible as the product of two involutions. We give the proof of this theorem based on the description of the linkage system $\\mathscr{L}(\\Gamma)$ and semi-Coxeterorbits of linkage labels vectors for any Carter diagram. The main idea of the proof lies in the fact that, wit...

  20. SEMIEMPIRICAL MOLECULAR ORBITAL CALCULATIONS OF BAND GAPS OF CONJUGATED POLYMERS

    E-print Network

    Goddard III, William A.

    SEMI­EMPIRICAL MOLECULAR ORBITAL CALCULATIONS OF BAND GAPS OF CONJUGATED POLYMERS Tahir Cagin Research and Development Center, Materials Labarotory, Polymer Branch, Wright Patterson AFB, Ohio 45433 geometries and energy band gaps of conjugated polymers. In this study, we used a modified version of semi

  1. Super Atomic Molecular Orbitals of Variably Protonated Symmetric Molecules

    NASA Astrophysics Data System (ADS)

    Latta, Tanner; Drake, Kyle; Zhang, G. P.

    2015-03-01

    The molecular structure of symmetric molecules creates conducive conditions for delocalized orbitals. The ? bonding delocalizes the valence electrons away from the individual molecules. These delocalized valence electrons allow the symmetric molecules to adapt the characteristics analogous to that of an individual atom, creating Super Atomic Molecular Orbitals, SAMOs. The symmetric molecule is then comparable to that of an individual atom with its regular atomic orbitals. When these symmetric molecules are protonated in any form, there are notable changes in the shapes of the Super Atomic Molecular Orbitals. We use the Density Functional Theory with a grid mesh method to compute the wavefunctions of those SAMOs. Then we examine the Rydberg States of these symmetric molecules through the calculated Eigenstates, and find an important trend in the filling of the SAMOs as well as relationships between variably protonated symmetric molecules. This is potentially very useful to understanding the photovoltaic effect in the fullerene- based solar cells. Support by U.S. Department of Energy No DE-FG02-06ER46304.

  2. Origin of molecular conformational stability: Perspectives from molecular orbital interactions and density functional reactivity theory

    SciTech Connect

    Liu, Shubin E-mail: schauer@unc.edu; Schauer, Cynthia K. E-mail: schauer@unc.edu

    2015-02-07

    To have a quantitative understanding about the origin of conformation stability for molecular systems is still an unaccomplished task. Frontier orbital interactions from molecular orbital theory and energy partition schemes from density functional reactivity theory are the two approaches available in the literature that can be used for this purpose. In this work, we compare the performance of these approaches for a total of 48 simple molecules. We also conduct studies to flexibly bend bond angles for water, carbon dioxide, borane, and ammonia molecules to obtain energy profiles for these systems over a wide range of conformations. We find that results from molecular orbital interactions using frontier occupied orbitals such as the highest occupied molecular orbital and its neighbors are only qualitatively, at most semi-qualitatively, trustworthy. To obtain quantitative insights into relative stability of different conformations, the energy partition approach from density functional reactivity theory is much more reliable. We also find that the electrostatic interaction is the dominant descriptor for conformational stability, and steric and quantum effects are smaller in contribution but their contributions are indispensable. Stable molecular conformations prefer to have a strong electrostatic interaction, small molecular size, and large exchange-correlation effect. This work should shed new light towards establishing a general theoretical framework for molecular stability.

  3. BetaVoid: molecular voids via beta-complexes and Voronoi diagrams.

    PubMed

    Kim, Jae-Kwan; Cho, Youngsong; Laskowski, Roman A; Ryu, Seong Eon; Sugihara, Kokichi; Kim, Deok-Soo

    2014-09-01

    Molecular external structure is important for molecular function, with voids on the surface and interior being one of the most important features. Hence, recognition of molecular voids and accurate computation of their geometrical properties, such as volume, area and topology, are crucial, yet most popular algorithms are based on the crude use of sampling points and thus are approximations even with a significant amount of computation. In this article, we propose an analytic approach to the problem using the Voronoi diagram of atoms and the beta-complex. The correctness and efficiency of the proposed algorithm is mathematically proved and experimentally verified. The benchmark test clearly shows the superiority of BetaVoid to two popular programs: VOIDOO and CASTp. The proposed algorithm is implemented in the BetaVoid program which is freely available at the Voronoi Diagram Research Center (http://voronoi.hanyang.ac.kr). PMID:24677176

  4. A Simple Demonstration of Atomic and Molecular Orbitals Using Circular Magnets

    ERIC Educational Resources Information Center

    Chakraborty, Maharudra; Mukhopadhyay, Subrata; Das, Ranendu Sekhar

    2014-01-01

    A quite simple and inexpensive technique is described here to represent the approximate shapes of atomic orbitals and the molecular orbitals formed by them following the principles of the linear combination of atomic orbitals (LCAO) method. Molecular orbitals of a few simple molecules can also be pictorially represented. Instructors can employ the…

  5. Dissociative electron attachment in nonplanar chlorocarbons with ??/??-coupled molecular orbitals

    NASA Astrophysics Data System (ADS)

    Aflatooni, K.; Gallup, G. A.; Burrow, P. D.

    2010-03-01

    Total absolute cross sections for the dissociative electron attachment (DEA) process are reported for a series of nonplanar ethylenic and phenylic compounds monosubstituted with (CH2)nCl groups, where n=1-4. Coupling between the local ?? molecular orbitals provided by the unsaturated moieties and the ?? (C-Cl) orbital is thus examined as a function of the separation of these groups. In particular, the coupling is viewed from the perspective of the interacting temporary negative ions formed by short lived occupation of these orbitals and their decay into the DEA channel. A theoretical treatment of "remote" bond breaking, presented elsewhere, satisfactorily accounts for DEA in the chloroethylenic compounds presented here and emphasizes not only the delocalization of the coupled anionic wave functions but the importance of their relative phases. The dependence of the cross sections on the vertical attachment energies, measured by electron transmission spectroscopy, is also explored and compared to that found previously in chlorinated alkanes.

  6. Intracellular molecular distributions in spacecraft experiments in orbit around Earth

    NASA Astrophysics Data System (ADS)

    Haranas, Ioannis; Gkigkitzis, Ioannis; Zouganelis, George D.

    2012-04-01

    It is possible that the nucleolous inside the cell plays the role of a "gravity receptor". Furthermore, cells up to 10 ?m in diameter can demonstrate some effect due to the redistribution of mitochondria or nucleolous. Effects of gravity should be present in various cell systems where larger objects such as the ribosomes move from cell to cell. In this paper we study the effects of gravity on cells. In particular, we examine the resulting intracellular molecular distribution due to Brownian motion and the ordered distribution of molecules under the action of gravity, where n0 is the number per unit volume at certain level, and n is the number per unit volume above that level. This is an experiment that takes place at a certain orbital altitude in a spacecraft in orbit around Earth, where the acceleration due to the central field is corrected for the oblateness and also the rotation of the Earth. We found that equatorial circular and elliptical orbits have the highest n/n0 ratios. This experiment takes place in circular and elliptical orbits, with eccentricities e = 0, 0.1 and involves a bacterial cell at an orbital altitude of 300 km. We found that n/n0 = 1.00299 and 1.0037 respectively, which is still a 0.6-0.7 % higher than n/n0 = 0.0996685 calculated on the surface of the Earth. Examining mitochondria in similar orbital experiments we found that equatorial orbits result to higher n/n0 ratios. In particular, we found that n/n0 = 8.38119, where an elliptical orbit of eccentricity e = 0.1 results to n/n0 = 13.8525. Both are high above 100%, signifying the importance of Brownian motion over gravity. Our results are of interest to biomedical applications. Molecular concentrations are important for various processes such as the embryogenesis, positional homeostasis and its relation to cell energy expenditure, cell torque, cell deformation, and more. These results indicate that statistical molecular distributions play an important role for the recognition of a particular environment by the cell, in biological space experiment to come.

  7. Laser induced electron diffraction: a tool for molecular orbital imaging

    E-print Network

    Michel Peters; Tung Nguyen-Dang; Eric Charron; Arne Keller; Osman Atabek

    2012-03-18

    We explore the laser-induced ionization dynamics of N2 and CO2 molecules subjected to a few-cycle, linearly polarized, 800\\,nm laser pulse using effective two-dimensional single active electron time-dependent quantum simulations. We show that the electron recollision process taking place after an initial tunnel ionization stage results in quantum interference patterns in the energy resolved photo-electron signals. If the molecule is initially aligned perpendicular to the field polarization, the position and relative heights of the associated fringes can be related to the molecular geometrical and orbital structure, using a simple inversion algorithm which takes into account the symmetry of the initial molecular orbital from which the ionized electron is produced. We show that it is possible to extract inter-atomic distances in the molecule from an averaged photon-electron signal with an accuracy of a few percents.

  8. Hydrogen outgassing considerations for an orbiting aluminum molecular shield

    NASA Technical Reports Server (NTRS)

    Outlaw, R. A.

    1982-01-01

    A molecular shield and associated hardware made of pure aluminum is shown to have an outgassing rate sufficiently low so that operations in orbit would undergo less density contributions than that present from the upper atmospheric atomic hydrogen contribution. Measurements of the atomic hydrogen outgassing from baked-out 6061 aluminum cylindrical samples 3 mm thick are demonstrated to be less than 1/100 trillion l/sec per sq cm, comparable to that of austenitic stainless steels. Calculations of the density distribution with a hemispherical molecular shield are presented, and the elimination of porosity in the aluminum shells is recommended by means of vacuum melting.

  9. alpha-clustering and molecular-orbital states in sd-shell nuclei

    SciTech Connect

    Kimura, M.; Furutachi, N.

    2010-05-12

    The alpha-clustering and molecular-orbitals of {sup 22}Ne and F isotopes are investigated based on antisymmetrized molecular dynamics (AMD). The observed candidates for the alpha cluster state of {sup 22}Ne are understood as the molecular-orbital states and alpha+{sup 18}O di-nuclei states. The presence of the molecular-orbital states in the O and F isotopes and the drastic reduction of their excitation energy near the neutron-drip line are predicted.

  10. The Most Elementary Molecular Orbital Models Contain Symmetry, Nodal Pattern, and Approximate Energy Information

    E-print Network

    Simons, Jack

    Chapter 7 The Most Elementary Molecular Orbital Models Contain Symmetry, Nodal Pattern, and Approximate Energy Information I. The LCAO-MO Expansion and the Orbital-Level Schrödinger Equation In the simplest picture of chemical bonding, the valence molecular orbitals i are constructed as linear

  11. Surface phase diagrams: evidence of molecular arrangements at the aqueous-solution/solid interface.

    PubMed

    Andrieux, Dominique; Acharid, Abdelhaq; Fritsch, Marie-Claire; Marquez Garcia, Jose; Martin Martin, Marcos; Méar, Anne-Marie; Sadiki, Mustapha; Huruguen, Jean-Pierre; Olier, René; Privat, Mireille

    2004-12-01

    Surface state changes described as phase transitions or simple molecular rearrangements have become a key issue in modern science. Indeed, they have an impact on the development of numerous (nano)technologies; they are also involved in biochemical and chemical mechanisms at the molecular level and also in environmental phenomena. At last, they have been at the origin of flourishing statistical descriptions that have illuminated new and very interesting aspects of surface behaviors. Here, to obtain still lacking coherent sets of experimental data on systems in which molecular interactions and thermodynamic properties are different, the adsorption behaviors of three aqueous mixtures in contact with a dense and homogeneous silica were studied versus concentrations and temperatures. Of course, these mixtures displayed very different bulk phase properties. Their stairlike isotherms are interpreted through surface phase diagrams; each of them is very similar to the corresponding bulk phase diagram. Their comparison gives new insights into the different surface states, the role of solvent in the surface, and the probable molecular mobility. PMID:15568853

  12. Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals

    NASA Astrophysics Data System (ADS)

    Yokojima, Satoshi; Gao, Qi; Nakamura, Shinichiro

    2009-03-01

    The recently proposed method to calculate NMR chemical shift of large biomolecular systems using fragment molecular orbitals (FMO) is evaluated in comparison with the conventional ab initio results using a ?-sheet (32 residues). The errors in isotropic shielding constants are slightly larger than the previous errors. [Q. Gao, S. Yokojima, T. Kohno, T. Ishida, D. G. Fedorov, K. Kitaura, M. Fujihira, and S. Nakamura, Chem. Phys. Lett. 445, 331-339 (2007).] The increase of the errors in anisotropic shielding constants of 15N is attributed to the neglect of the shielding of the neighboring hydrogen bonded residue, which suggests the crucial importance of hydrogen bonds in biomolecular systems.

  13. Molecular integrals over the gauge-including atomic orbitals

    NASA Astrophysics Data System (ADS)

    Ishida, Kazuhiro

    2003-03-01

    Each general formula can be derived by the use of the solid harmonic gradient operator [K. Ishida, Recent Res. Dev. Quantum Chem. 2, 147 (2001)] for each of the ten kinds of molecular integral over the gauge-including atomic orbitals (GIAOs). Each is obtained with the accompanying coordinate expansion (ACE) formula. These ten kinds are the overlap, the kinetic energy, the nuclear attraction, the electron repulsion, the angular momentum, the quadrupole moment, the field, the first kind field gradient, the second kind field gradient, and the "dipole-field" integrals. Except for the overlap and angular momentum integrals, we derive the general formula of these eight molecular integrals at the first level. These ACE formulas will be useful, for example, for a calculation of a molecule in a uniform magnetic field, for a relativistic calculation, and so on, using GIAO as a basis function.

  14. The activation strain model and molecular orbital theory

    PubMed Central

    Wolters, Lando P; Bickelhaupt, F Matthias

    2015-01-01

    The activation strain model is a powerful tool for understanding reactivity, or inertness, of molecular species. This is done by relating the relative energy of a molecular complex along the reaction energy profile to the structural rigidity of the reactants and the strength of their mutual interactions: ?E(?) = ?Estrain(?) + ?Eint(?). We provide a detailed discussion of the model, and elaborate on its strong connection with molecular orbital theory. Using these approaches, a causal relationship is revealed between the properties of the reactants and their reactivity, e.g., reaction barriers and plausible reaction mechanisms. This methodology may reveal intriguing parallels between completely different types of chemical transformations. Thus, the activation strain model constitutes a unifying framework that furthers the development of cross-disciplinary concepts throughout various fields of chemistry. We illustrate the activation strain model in action with selected examples from literature. These examples demonstrate how the methodology is applied to different research questions, how results are interpreted, and how insights into one chemical phenomenon can lead to an improved understanding of another, seemingly completely different chemical process. WIREs Comput Mol Sci 2015, 5:324–343. doi: 10.1002/wcms.1221

  15. Bounds and phase diagram of efficiency at maximum power for tight-coupling molecular motors

    E-print Network

    Z. C. Tu

    2013-02-08

    The efficiency at maximum power (EMP) for tight-coupling molecular motors is investigated within the framework of irreversible thermodynamics. It is found that the EMP depends merely on the constitutive relation between the thermodynamic current and force. The motors are classified into four generic types (linear, superlinear, sublinear, and mixed types) according to the characteristics of the constitutive relation, and then the corresponding ranges of the EMP for these four types of molecular motors are obtained. The exact bounds of the EMP are derived and expressed as the explicit functions of the free energy released by the fuel in each motor step. A phase diagram is constructed which clearly shows how the region where the parameters (the load distribution factor and the free energy released by the fuel in each motor step) are located can determine whether the value of the EMP is larger or smaller than 1/2. This phase diagram reveals that motors using ATP as fuel under physiological conditions can work at maximum power with higher efficiency ($>1/2$) for a small load distribution factor ($<0.1$).

  16. Charge transfer processes: the role of optimized molecular orbitals.

    PubMed

    Meyer, Benjamin; Domingo, Alex; Krah, Tim; Robert, Vincent

    2014-08-01

    The influence of the molecular orbitals on charge transfer (CT) reactions is analyzed through wave function-based calculations. Characteristic CT processes in the organic radical 2,5-di-tert-butyl-6-oxophenalenoxyl linked with tetrathiafulvalene and the inorganic crystalline material LaMnO3 show that changes in the inner shells must be explicitly taken into account. Such electronic reorganization can lead to a reduction of the CT vertical transition energy up to 66%. A state-specific approach accessible through an adapted CASSCF (complete active space self-consistent field) methodology is capable of reaching good agreement with the experimental spectroscopy of CT processes. A partitioning of the relaxation energy in terms of valence- and inner-shells is offered and sheds light on their relative importance. This work paves the way to the intimate description of redox reactions using quantum chemistry methods. PMID:24781811

  17. Molecular and crystal orbital studies of organic crystal formation

    NASA Astrophysics Data System (ADS)

    Masunov, Artem Eduardovich

    Ab initio molecular orbital and crystal orbital methods are applied to the study of the geometry of hydrogen-bonded organic crystals and to predict the relative stability of polymorphic modifications. Cluster calculations of para-benzoquinone, of urea and of thiourea at HF, DFT, and AM1 levels with pseudotranslational constraints allow for the analysis of the energies for each type of H-bonds and their dependence on the cluster size. Periodical calculations on infinite systems are in good agreement with the results of cluster calculations. The cooperative components of intermolecular interaction, which are neglected in the most empirical force-field models account for up to 30% of the total interactions in the systems considered. This non-additivity is shown to lead to experimentally observed differences in crystal packing between urea and thourea, and can be successfully reproduced at the practically justified approximations. One important application of MO calculations is to build simple yet accurate models for intermolecular interactions. Modifications of the basis set by optimizing the centroid positions of each basis function (floating basis set) combined with semiempirical values for exponent factors are suggested for this purpose. Such a wavefunction satisfies the Hellman-Feynman theorem and its electron density can be exactly represented by point charges. The methodology developed in this work, may be applied to the rational design of crystals with required properties. This will be useful to solve practical problems of crystal engineering, and material science.

  18. Assessing the Bonding Properties of Individual Molecular Orbitals.

    PubMed

    Robinson, Paul J; Alexandrova, Anastassia N

    2015-12-24

    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 comparing the relative bonding contributions of MOs, by calculating their response to stress (e.g., compression). We find that this approach accurately describes relative bonding or antibonding character in both the simplest cases and provides new insight in more complex cases. We test the approach on four systems: H2, Am2, benzene, and the Pt4 cluster. In exploring this methodology, a scheme became elucidated, for predicting changes in the ground electronic configuration upon compression, including changes in bonding order, angular momenta of occupied MOs, and trends in MO ordering. We note that the applications of this work go beyond simple molecules and could be straightforwardly extended to, for example, solids and their response to stress along the specific crystallographic plane. Additionally, predictions of structures and properties of chemical systems under stress could result from the emerging intuition about changes in the electronic structure. PMID:26616443

  19. Ab initio molecular simulations with numeric atom-centered orbitals

    NASA Astrophysics Data System (ADS)

    Blum, Volker; Gehrke, Ralf; Hanke, Felix; Havu, Paula; Havu, Ville; Ren, Xinguo; Reuter, Karsten; Scheffler, Matthias

    2009-11-01

    We describe a complete set of algorithms for ab initio molecular simulations based on numerically tabulated atom-centered orbitals (NAOs) to capture a wide range of molecular and materials properties from quantum-mechanical first principles. The full algorithmic framework described here is embodied in the Fritz Haber Institute "ab initio molecular simulations" (FHI-aims) computer program package. Its comprehensive description should be relevant to any other first-principles implementation based on NAOs. The focus here is on density-functional theory (DFT) in the local and semilocal (generalized gradient) approximations, but an extension to hybrid functionals, Hartree-Fock theory, and MP2/GW electron self-energies for total energies and excited states is possible within the same underlying algorithms. An all-electron/full-potential treatment that is both computationally efficient and accurate is achieved for periodic and cluster geometries on equal footing, including relaxation and ab initio molecular dynamics. We demonstrate the construction of transferable, hierarchical basis sets, allowing the calculation to range from qualitative tight-binding like accuracy to meV-level total energy convergence with the basis set. Since all basis functions are strictly localized, the otherwise computationally dominant grid-based operations scale as O(N) with system size N. Together with a scalar-relativistic treatment, the basis sets provide access to all elements from light to heavy. Both low-communication parallelization of all real-space grid based algorithms and a ScaLapack-based, customized handling of the linear algebra for all matrix operations are possible, guaranteeing efficient scaling (CPU time and memory) up to massively parallel computer systems with thousands of CPUs.

  20. Band Formation in a Molecular Quantum Well via 2D Superatom Orbital Interactions

    SciTech Connect

    Dougherty, D. B.; Feng, Min; Petek, Hrvoje; Yates, John T.; Zhao, Jin

    2012-12-28

    By scanning tunneling microscopy and spectroscopy, we study nearly free electron band formation of the ?*lowest unoccupied molecular orbital of C?F? on a Cu(111) surface. In fractal islands, the lowest unoccupied molecular orbital energy systematically stabilizes with the number of interacting near-neighbor C?F? molecules. Density functional theory calculations reveal the origin of effective intermo- lecular orbital overlap in the previously unrecognized superatom character of the ?*orbital of ?F? molecules. The discovery of superatom orbitals in planar molecules offers a new universal principle for effective band formation, which can be exploited in designing organic semiconductors with nearly free electron properties

  1. Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method

    SciTech Connect

    Nakata, Hiroya; Schmidt, Michael W; Fedorov, Dmitri G; Kitaura, Kazuo; Nakamura, Shinichiro; Gordon, Mark S

    2014-10-16

    The fully analytic energy gradient has been developed and implemented for the restricted open-shell Hartree–Fock (ROHF) method based on the fragment molecular orbital (FMO) theory for systems that have multiple open-shell molecules. The accuracy of the analytic ROHF energy gradient is compared with the corresponding numerical gradient, illustrating the accuracy of the analytic gradient. The ROHF analytic gradient is used to perform molecular dynamics simulations of an unusual open-shell system, liquid oxygen, and mixtures of oxygen and nitrogen. These molecular dynamics simulations provide some insight about how triplet oxygen molecules interact with each other. Timings reveal that the method can calculate the energy gradient for a system containing 4000 atoms in only 6 h. Therefore, it is concluded that the FMO-ROHF method will be useful for investigating systems with multiple open shells.

  2. Orbital-Free Molecular Dynamics Simulations at Extreme Conditions

    NASA Astrophysics Data System (ADS)

    Kress, J. D.; Collins, L. A.; Ticknor, C.

    2015-06-01

    Large-scale molecular dynamics (MD) simulations in an orbital-free (OF) density-functional theory (DFT) formulation have been performed for pure and mixed species over a broad range of temperatures (T) and densities (?) that includes the warm, dense matter and high-energy density physics regimes. A finite-temperature Thomas-Fermi-Dirac form with a local-density exchange-correlation potential and a regularized electron-ion interaction represents the quantum nature of the electrons. In particular, we examine the efficacy of the OFMD approach as an effective bridge between Kohn-Sham DFT MD at low temperatures and simple, fully-ionized plasma models at high temperatures. Comparisons against intermediate-range constructions such as the Yukawa and one-component plasmas are also made. We examine the mass transport (diffusion, viscosity) properties of various systems, ranging from light to heavy elements, including lithium hydride (LiH), mixtures of LiH with uranium, mixtures of deuterium-tritium (DT) with plutonium and mixtures of DT with plastic (CH). The OFMD mass transport results have been fitted to simple functions of ? and T suitable for use in hydrodynamics simulation codes.

  3. On the energy invariance of open-shell perturbation theory with respect to unitary transformations of molecular orbitals

    E-print Network

    Crawford, T. Daniel

    of molecular orbitals T. Daniel Crawforda) and Henry F. Schaefer III Center for Computational Quantum Chemistry. In particular, the effect of unitary transformations among the molecular orbitals on the energy is discussed transformations among the reference molecular orbitals MOs . For example, it has sometimes proved more

  4. Resolving multiple molecular orbitals using two-dimensional high-harmonic spectroscopy.

    PubMed

    Yun, Hyeok; Lee, Kyung-Min; Sung, Jae Hee; Kim, Kyung Taec; Kim, Hyung Taek; Nam, Chang Hee

    2015-04-17

    High-harmonic radiation emitted from molecules in a strong laser field contains information on molecular structure and dynamics. When multiple molecular orbitals participate in high-harmonic generation, resolving the contribution of each orbital is crucial for understanding molecular dynamics and for extending high-harmonic spectroscopy to more complicated molecules. We show that two-dimensional high-harmonic spectroscopy can resolve high-harmonic radiation emitted from the two highest-occupied molecular orbitals, HOMO and HOMO-1, of aligned molecules. By the application of an orthogonally polarized two-color laser field that consists of the fundamental and its second-harmonic fields to aligned CO2 molecules, the characteristics attributed to the two orbitals are found to be separately imprinted in odd and even harmonics. Two-dimensional high-harmonic spectroscopy may open a new route to investigate ultrafast molecular dynamics during chemical processes. PMID:25933315

  5. Moving Beyond the Single Center--Ways to Reinforce Molecular Orbital Theory in an Inorganic Course

    ERIC Educational Resources Information Center

    Cass, Marion E.; Hollingsworth, William E.

    2004-01-01

    It is suggested that molecular theory should be taught earlier in the inorganic chemistry curriculum even in the introductory chemistry course in order to integrate molecular orbital arguments more effectively throughout the curriculum. The method of teaching relies on having access to molecular modeling software as having access to such software…

  6. Construction of Ligand Group Orbitals for Polyatomics and Transition-Metal Complexes Using an Intuitive Symmetry-Based Approach

    ERIC Educational Resources Information Center

    Johnson, Adam R.

    2013-01-01

    A molecular orbital (MO) diagram, especially its frontier orbitals, explains the bonding and reactivity for a chemical compound. It is therefore important for students to learn how to construct one. The traditional methods used to derive these diagrams rely on linear algebra techniques to combine ligand orbitals into symmetry-adapted linear…

  7. MOLECULAR PHYSICS, 2002, VOL. 100, NO. 23, 37113721 Molecular orbital study of polarity and hydrogen bonding e ects on

    E-print Network

    Steinhoff, Heinz-Jürgen

    components gxx and AN zz at label sites of varying polarity. Hydrogen bonding with a single water moleculeMOLECULAR PHYSICS, 2002, VOL. 100, NO. 23, 3711±3721 Molecular orbital study of polarity bacteriorhodopsin. This protein reveals a close correlation between proticity and polarity at the various label

  8. Molecular orbital study of resonance electron capture by 3-substituted aliphatic acids and their methyl esters

    NASA Astrophysics Data System (ADS)

    Voinov, Valeriy G.; Petrachenko, Nikolay E.; Dorofeyev, Vladimir E.; Nakamatsu, Hirohide; Mukoyama, Takeshi

    1994-10-01

    Molecular orbital calculations by the AM1 and DV-X[alpha] methods were used to study the mechanism of the formation of (M -- H)- ions of saturated and 3-substituted fatty acids and their methyl esters, produced by resonance electron capture ionization. It was found that temporary molecular negative ions are produced for all these substances through the shape resonance mechanism with electron capture into one of the lowest unoccupied molecular orbitals. The molecular negative ions thus formed dissociate into a hydrogen atom and either carboxylate anion for saturated and 3-substituted acids or carbanion in the case of their methyl esters with elimination of the H atom from C(2).

  9. On the room-temperature phase diagram of high pressure hydrogen: An ab initio molecular dynamics perspective and a diffusion Monte Carlo study

    E-print Network

    Alfè, Dario

    ); 10.1063/1.3392673 Molecular dissociation of hydrogen peroxide (HOOH) on a neural network ab initioOn the room-temperature phase diagram of high pressure hydrogen: An ab initio molecular dynamics of hydrogen sulfide under high pressure: Ab initio molecular dynamics study J. Chem. Phys. 132, 164506 (2010

  10. Growth mechanism, electronic spectral investigation and molecular orbital studies of L-prolinium phosphate.

    PubMed

    Liu, Xiaojing; Sun, Xin; Xu, Xijin; Sun, Ping

    2015-11-01

    By using atomic force microscopy, birth and spread has proved to be the primary growth mechanism for L-prolinium phosphate (LPP). The phenomenon of newly formed islands expanding to the edge of the preceding terrace was observed. The optimized molecular structure and the molecular properties were calculated by density functional theory method. Natural bond orbital analysis was carried out to demonstrate the various inter and intramolecular interactions that are responsible for the stabilization of LPP leading to high NLO activity. Molecular electrostatic potential, frontier molecular orbital analysis and thermodynamic properties were investigated to get a better insight of the molecular properties. Global and local reactivity descriptors were computed to predict the reactivity and reactive sites on the molecules. Non-linear optical (NLO) properties such as the total dipole moment (?) and first order hyperopolarizability (?) were also calculated to predict NLO behavior. PMID:26067937

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

    NASA Astrophysics Data System (ADS)

    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.

  12. Homolytic molecular dissociation in natural orbital functional theory.

    PubMed

    Matxain, J M; Piris, M; Ruipérez, F; Lopez, X; Ugalde, J M

    2011-12-01

    The dissociation of diatomic molecules of the 14-electron isoelectronic series N(2), O(2)(2+), CO, CN(-) and NO(+) is examined using the Piris natural orbital functional. It is found that the method describes correctly the dissociation limit yielding an integer number of electrons on the dissociated atoms, in contrast to the fractional charges obtained when using the variational two-particle reduced density matrix method under the D, Q and G positivity necessary N-representability conditions. The chemistry of the considered systems is discussed in terms of their dipole moments, natural orbital occupations and bond orders as well as atomic Mulliken populations at the dissociation limit. The values obtained agree well with accurate multiconfigurational wave function based CASSCF results and the available experimental data. PMID:21904734

  13. Rigorous non-Born-Oppenheimer theory: Combination of explicitly correlated Gaussian method and nuclear orbital plus molecular orbital theory

    NASA Astrophysics Data System (ADS)

    Hoshino, Minoru; Nishizawa, Hiroaki; Nakai, Hiromi

    2011-07-01

    The present study proposes a rigorous non-Born-Oppenheimer theory combining between the explicitly correlated Gaussian (ECG) method and the nuclear orbital plus molecular orbital (NOMO) method. The new method, called ECG-NOMO, adopts the ECG functions between the electronic and nuclear coordinates and, therefore, is capable of describing the nucleus-electron correlation effect accurately. The basic formalism of the ECG-NOMO method is close to the NOMO method, which starts with the Hartree-Fock type equations for NOs and MOs. The present method requires more computational cost than the original NOMO method. However, its cost is significantly smaller than that of the ECG method. The numerical tests was performed for hydrogen-like atoms (H-Ne9+) and dihydrogen cations (H2+, D2+ and T2+), and clarified that the ECG-NOMO method shows the sufficient accuracy.

  14. Phosphate Bonding Configuration on Ferrihydrite Based on Molecular Orbital Calculations and XANES Fingerprinting

    SciTech Connect

    Khare,N.; Martin, J.; Hesterberg, D.

    2007-01-01

    Sorption of phosphate by Fe(III)- and Al(III)-(hydr)oxide minerals regulates the mobility of this potential water pollutant in the environment. The objective of this research was to determine the molecular configuration of phosphate bound on ferrihydrite at pH 6 by interpreting P K-edge XANES spectra in terms of bonding mode. XANES and UV-visible absorption spectra for aqueous Fe(III)-PO4 solutions (Fe/P molar ratio = 0-2.0) provided experimental trends for energies of P(3p)-O(2p) and Fe(3d)-O(2p) antibonding molecular orbitals. Molecular orbitals for Fe(III)-PO4 or Al(III)-PO4 complexes in idealized monodentate or bidentate bonding mode were generated by conceptual bonding arguments, and Extended-Hueckel molecular orbital computations were used to understand and assign XANES spectral features to bound electronic states. The strong white line at the absorption edge in P K-edge XANES spectra for Fe-PO4 or Al-PO4 systems is attributable to an electronic transition from a P 1s atomic orbital into P(3p)-O(2p) or P(3p)-O(2p)-Al(3p) antibonding molecular orbitals, respectively. For Fe-PO4 systems, a XANES peak at 2-5 eV below the edge was assigned to a P 1s electron transition into Fe(4p)-O(2p) antibonding molecular orbitals. Similarly, a shoulder on the low-energy side of the white line for variscite corresponds to a transition into Al(3p)-O(2p) orbitals. In monodentate-bonded phosphate, Fe-O bonding is optimized and P-O bonding is weakened, and the converse is true of bidentate-bonded phosphate. These differences explained an inverse correlation between energies of P(3p)-O(2p) and Fe(3d)-O(2p) antibonding molecular orbitals consistent with a monodentate-to-bidentate transition in aqueous Fe(III)-PO4 solutions. The intensity of the XANES pre-edge feature in Fe(III)-bonded systems increased with increasing number of Fe(III)-O-P bonds. Based on the similarity of intensity and splitting of the pre-edge feature for phosphate sorbed on ferrihydrite at 750 mmol/kg at pH 6 and aqueous Fe-PO4 solutions containing predominantly bidentate complexes, XANES results indicated that phosphate adsorbed on ferrihydrite was predominantly a bidentate-binuclear surface complex.

  15. Molecular Orbital Studies of Titanium Nitride Chemical Vapor Deposition: Imido Dimer Formation and

    E-print Network

    Schlegel, H. Bernhard

    Molecular Orbital Studies of Titanium Nitride Chemical Vapor Deposition: Imido Dimer Formation- ization of Ti(NR2)2NH in the chemical vapor deposition (CVD) of titanium nitride films. This study uses lead to the formation of higher oligomers. Introduction Titanium nitride thin films have a number

  16. Molecular orbital studies of titanium nitride chemical vapor deposition: gas phase b-elimination

    E-print Network

    Schlegel, H. Bernhard

    Molecular orbital studies of titanium nitride chemical vapor deposition: gas phase b) of titanium nitride can be carried out using TiNR24 and NH3 (R Me or Et). Imido compounds are thought. Ó 2001 Pub- lished by Elsevier Science B.V. 1. Introduction It is well known that titanium nitride

  17. Molecular Orbital Studies of Titanium Nitride Chemical Vapor Deposition: Gas Phase Complex Formation,

    E-print Network

    Schlegel, H. Bernhard

    Molecular Orbital Studies of Titanium Nitride Chemical Vapor Deposition: Gas Phase Complex Received June 6, 2000 The chemical vapor deposition (CVD) of titanium nitride can be carried out with TiCl4 Titanium nitride thin films have a variety of proper- ties, such as extreme hardness, high chemical

  18. Synthesis, Structure, and Molecular Orbital Calculations of (Pyrazolato)vanadium(III) Complexes Understanding 2

    E-print Network

    Schlegel, H. Bernhard

    FULL PAPER Synthesis, Structure, and Molecular Orbital Calculations of (Pyrazolato)vanadium,[a] Mary Jane Heeg,[a] H. Bernhard Schlegel,[a] and Charles H. Winter*[a] Keywords: Vanadium / Pyrazolato ligands / Ab initio calculations / N ligands / Coordination modes Treatment of trichlorotris(tetrahydrofuran)vanadium

  19. Thermochemistry of Aluminum Species for Combustion Modeling from Ab Initio Molecular Orbital Calculations

    E-print Network

    Swihart, Mark T.

    Thermochemistry of Aluminum Species for Combustion Modeling from Ab Initio Molecular Orbital initio methods for computational thermochemistry have been applied to aluminum compounds expected to be present during combustion of aluminum particles. The computed enthalpies of formation at 298.15 K agree

  20. A semi-empirical molecular orbital study of freestanding and fullerene-encapsulated Mo nanoclusters

    E-print Network

    Elliott, James

    A semi-empirical molecular orbital study of freestanding and fullerene-encapsulated Mo nanoclusters as implemented in the VAMP module of Materials Studiow , of both freestanding and fullerene by opening of hexagon­hexagon (6­6) carbon bonds that lead eventually to a splitting open of the fullerene

  1. Molecular Orbital Studies of Zinc Oxide Chemical Vapor Deposition: Gas-Phase Hydrolysis of Diethyl Zinc,

    E-print Network

    Schlegel, H. Bernhard

    Molecular Orbital Studies of Zinc Oxide Chemical Vapor Deposition: Gas-Phase Hydrolysis of Diethyl Zinc, Elimination Reactions, and Formation of Dimers and Tetramers Stanley M. Smith and H. Bernhard deposition of zinc oxide thin films can be carried out with diethyl zinc and water vapor. The present study

  2. orbit

    E-print Network

    2015-11-20

    Key words: water wave, Boussinesq system, traveling wave, homoclinic orbit,. multi-pulsed ... But to the best of my knowledge, there is no result regarding ... systems with exact analytical solitary-wave solutions were found, the existence of

  3. Pyrite oxidation and reduction - Molecular orbital theory considerations. [for geochemical redox processes

    NASA Technical Reports Server (NTRS)

    Luther, George W., III

    1987-01-01

    In this paper, molecular orbital theory is used to explain a heterogeneous reaction mechanism for both pyrite oxidation and reduction. The mechanism demonstrates that the oxidation of FeS2 by Fe(3+) may occur as a result of three important criteria: (1) the presence of a suitable oxidant having a vacant orbital (in case of liquid phase) or site (solid phase) to bind to the FeS2 via sulfur; (2) the initial formation of a persulfido (disulfide) bridge between FeS2 and the oxidant, and (3) an electron transfer from a pi(asterisk) orbital in S2(2-) to a pi or pi(asterisk) orbital of the oxidant.

  4. Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures

    PubMed Central

    Drummond, N. D.; Monserrat, Bartomeu; Lloyd-Williams, Jonathan H.; Ríos, P. López; Pickard, Chris J.; Needs, R. J.

    2015-01-01

    Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen at high pressure, because hydrogen scatters X-rays only weakly. Instead, our understanding of the atomic structure is largely based on density functional theory (DFT). By comparing Raman spectra for low-energy structures found in DFT searches with experimental spectra, candidate atomic structures have been identified for each experimentally observed phase. Unfortunately, DFT predicts a metallic structure to be energetically favoured at a broad range of pressures up to 400?GPa, where it is known experimentally that hydrogen is non-metallic. Here we show that more advanced theoretical methods (diffusion quantum Monte Carlo calculations) find the metallic structure to be uncompetitive, and predict a phase diagram in reasonable agreement with experiment. This greatly strengthens the claim that the candidate atomic structures accurately model the experimentally observed phases. PMID:26215251

  5. Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures.

    PubMed

    Drummond, N D; Monserrat, Bartomeu; Lloyd-Williams, Jonathan H; López Ríos, P; Pickard, Chris J; Needs, R J

    2015-01-01

    Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen at high pressure, because hydrogen scatters X-rays only weakly. Instead, our understanding of the atomic structure is largely based on density functional theory (DFT). By comparing Raman spectra for low-energy structures found in DFT searches with experimental spectra, candidate atomic structures have been identified for each experimentally observed phase. Unfortunately, DFT predicts a metallic structure to be energetically favoured at a broad range of pressures up to 400?GPa, where it is known experimentally that hydrogen is non-metallic. Here we show that more advanced theoretical methods (diffusion quantum Monte Carlo calculations) find the metallic structure to be uncompetitive, and predict a phase diagram in reasonable agreement with experiment. This greatly strengthens the claim that the candidate atomic structures accurately model the experimentally observed phases. PMID:26215251

  6. Molecular dynamics study of network statistics in lithium disilicate: Qn distribution and the pressure-volume diagram

    NASA Astrophysics Data System (ADS)

    Habasaki, J.; Ngai, K. L.

    2013-08-01

    Molecular dynamics simulations have been performed to study the structures along the pressure-volume diagram of network-glasses and melts exemplified by the lithium disilicate system. Experimentally, densification of the disilicate glass by elevated pressure is known and this feature is reasonably reproduced by the simulations. During the process of densification or decompression of the system, the statistics of Qn (i.e., SiO4 tetrahedron unit with n bridging oxygen linked to the silicon atom where n = 0, 1, 2, 3, or 4) change, and the percentage of the Q3 structures show the maximum value near atmospheric pressure at around Tg. Changes of Qn distribution are driven by the changes of volume (or pressure) and are explained by the different volumes of structural units. Furthermore, some pairs of network structures with equi-volume, but having different distributions of Qn (or different heterogeneity), are found. Therefore, for molecular dynamics simulations of the Qn distributions, it is important to take into account the complex phase behavior including poly-structures with different heterogeneities as well as the position of the system in the P-V-T diagram.

  7. Extending electron orbital precession to the molecular case: Use of orbital alignment for observation of wavepacket dynamics

    SciTech Connect

    Martay, Hugo E. L.; England, Duncan G.; McCabe, David J.; Walmsley, Ian A.

    2011-04-15

    The complexity of ultrafast molecular photoionization presents an obstacle to the modeling of pump-probe experiments. Here, a simple optimized model of atomic rubidium is combined with a molecular dynamics model to predict quantitatively the results of a pump-probe experiment in which long-range rubidium dimers are first excited, then ionized after a variable delay. The method is illustrated by the outline of two proposed feasible experiments and the calculation of their outcomes. Both of these proposals use Feshbach {sup 87}Rb{sub 2} molecules. We show that long-range molecular pump-probe experiments should observe spin-orbit precession given a suitable pump pulse, and that the associated high-frequency beat signal in the ionization probability decays after a few tens of picoseconds. If the molecule was to be excited to only a single fine-structure state, then a low-frequency oscillation in the internuclear separation would be detectable through the time-dependent ionization cross section, giving a mechanism that would enable observation of coherent vibrational motion in this molecule.

  8. The dynamical evolution of molecular clouds near the Galactic Centre - I. Orbital structure and evolutionary timeline

    NASA Astrophysics Data System (ADS)

    Kruijssen, J. M. Diederik; Dale, James E.; Longmore, Steven N.

    2015-02-01

    We recently proposed that the star-forming potential of dense molecular clouds in the Central Molecular Zone (CMZ, i.e. the central few 100 pc) of the Milky Way is intimately linked to their orbital dynamics, potentially giving rise to an absolute-time sequence of star-forming clouds. In this paper, we present an orbital model for the gas stream(s) observed in the CMZ. The model is obtained by integrating orbits in the empirically constrained gravitational potential and represents a good fit (? _red^2=2.0) to the observed position-velocity distribution of dense (n > several 103 cm-3) gas, reproducing all of its key properties. The orbit is also consistent with observational constraints not included in the fitting process, such as the 3D space velocities of Sgr B2 and the Arches and Quintuplet clusters. It differs from previous, parametric models in several respects: (1) the orbit is open rather than closed due to the extended mass distribution in the CMZ, (2) its orbital velocity (100-200 km s-1) is twice as high as in previous models, and (3) Sgr A* coincides with the focus of the (eccentric) orbit rather than being offset. Our orbital solution supports the recently proposed scenario in which the dust ridge between G0.253+0.016 (`the Brick') and Sgr B2 represents an absolute-time sequence of star-forming clouds, of which the condensation was triggered by the tidal compression during their most recent pericentre passage. We position the clouds on a common timeline and find that their pericentre passages occurred 0.30-0.74 Myr ago. Given their short free-fall times (tff ˜ 0.34 Myr), the quiescent cloud G0.253+0.016 and the vigorously star-forming complex Sgr B2 are separated by a single free-fall time of evolution, implying that star formation proceeds rapidly once collapse has been initiated. We provide the complete orbital solution, as well as several quantitative predictions of our model (e.g. proper motions and the positions of star formation `hotspots'). The paper is concluded with a discussion of the assumptions and possible caveats, as well as the position of the model in the Galactic context, highlighting its relation to large-scale gas accretion, the dynamics of the bar, the x2 orbital family, and the origin of the Arches and Quintuplet clusters.

  9. Spin and orbital magnetic moments of size-selected iron, cobalt, and nickel clusters and their link to the bulk phase diagrams

    E-print Network

    Langenberg, A; Lawicki, A; Zamudio-Bayer, V; Niemeyer, M; Chmiela, P; Langbehn, B; Terasaki, A; Issendorff, B v; Lau, J T

    2014-01-01

    Spin and orbital magnetic moments of cationic iron, cobalt, and nickel clusters have been determined from x-ray magnetic circular dichroism spectroscopy. In the size regime of $n = 10 - 15$ atoms, these clusters show strong ferromagnetism with maximized spin magnetic moments of 1~$\\mu_B$ per empty $3d$ state because of completely filled $3d$ majority spin bands. The only exception is $\\mathrm{Fe}_{13}^+$ where an unusually low average spin magnetic moment of $0.73 \\pm 0.12$~$\\mu_B$ per unoccupied $3d$ state is detected; an effect, which is neither observed for $\\mathrm{Co}_{13}^+$ nor $\\mathrm{Ni}_{13}^+$.\\@ This distinct behavior can be linked to the existence and accessibility of antiferromagnetic, paramagnetic, or nonmagnetic phases in the respective bulk phase diagrams of iron, cobalt, and nickel. Compared to the experimental data, available density functional theory calculations generally seem to underestimate the spin magnetic moments significantly. In all clusters investigated, the orbital magnetic mom...

  10. Semiempirical molecular orbital estimation of the relative stability of bianthryls produced by anthracene pyrolysis

    SciTech Connect

    Mulholland, J.A.; Mukherjee, J.; Wornat, M.J.; Sarofim, A.F.; Rutledge, G.C. . Dept. of Chemical Engineering)

    1993-08-01

    The pyrolysis of pure anthracene at temperatures between 1,200 and 1,500 K produced all six bianthryl isomers whose relative yields appear to be related to steric factors. To evaluate the hypothesis that thermodynamic factors govern the product distribution of bianthryls in this system, the relative enthalpies and entropies of biaryl isomers were estimated by molecular orbital modeling, using the semiempirical AM1 (Austin Model 1). Computational analysis of several isomer sets demonstrates that the relative stabilities of a large number of biaryl isomers are determined largely by steric interactions caused by structural features defined as bays, coves, and fjords. These steric factors affect both the degree of biaryl twist in the preferred conformation and the freedom of internal rotation. Molecular orbital modeling supports the hypothesis that a thermodynamic distribution of bianthryl isomers is produced by anthracene pyrolysis.

  11. Molecular orbital calculations of octahedral molybdenum cluster complexes with the DV-X{alpha} method

    SciTech Connect

    Imoto, Hideo; Saito, Taro; Adachi, Hirohiko

    1995-04-26

    Discrete variational-{Chi}{alpha} molecular orbital methods were applied to octahedral cluster complexes, [Mo{sub 6}X{sub 8}-(PH{sub 3}){sub 6}](X = S and Se). This structure is of interest due to its role in superconductivity of Chevrel plates. Level energies are discussed and factors contributing to their separations are categorized. Agreement with empirical XPS data is excellent.

  12. Cluster molecular orbital description of the electronic structures of mixed-valence iron oxides and silicates

    USGS Publications Warehouse

    Sherman, David M.

    1986-01-01

    A molecular orbital description, based on spin-unrestricted X??-scattered wave calculations, is given for the electronic structures of mixed valence iron oxides and silicates. The cluster calculations show that electron hopping and optical intervalence charge-transger result from weak FeFe bonding across shared edges of FeO6 coordination polyhedra. In agreement with Zener's double exchange model, FeFe bonding is found to stabilize ferromagnetic coupling between Fe2+ and Fe3+ cations. ?? 1986.

  13. Mass transport properties of Pu/DT mixtures from orbital free molecular dynamics simulations

    SciTech Connect

    Kress, Joel David; Ticknor, Christopher; Collins, Lee A.

    2015-09-16

    Mass transport properties (shear viscosity and diffusion coefficients) for Pu/DT mixtures were calculated with Orbital Free Molecular Dynamics (OFMD). The results were fitted to simple functions of mass density (for ?=10.4 to 62.4 g/cm3) and temperature (for T=100 up to 3,000 eV) for Pu/DT mixtures consisting of 100/0, 25/75, 50/50, and 75/25 by number.

  14. Molecular Orbital Study of the First Excited State of the OLED Material Tris(8-hydroxyquinoline)aluminum(III)

    E-print Network

    Schlegel, H. Bernhard

    Molecular Orbital Study of the First Excited State of the OLED Material Tris(8-hydroxyquinoline)aluminum, Michigan 48202 Received February 6, 2001. Revised Manuscript Received May 16, 2001 Tris(8-hydroxyquinoline)aluminum

  15. Accurate description of phase diagram of clathrate hydrates at the molecular level

    NASA Astrophysics Data System (ADS)

    Belosludov, Rodion V.; Subbotin, Oleg S.; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki; Belosludov, Vladimir R.

    2009-12-01

    In order to accurately estimate the thermodynamic properties of hydrogen clathrate hydrates, we developed a method based on the solid solution theory of van der Waals and Platteeuw. This model allows one to take into account the influence of guest molecules on the host lattice and guest-guest interactions—especially when more than one guest molecule occupies a cage. The free energies, equations of state, and chemical potentials of hydrogen and mixed propane-hydrogen clathrate hydrates of cubic structure II with different cage fillings have been estimated using this approach. Moreover, the proposed theory has been used for construction p -T phase diagrams of hydrogen hydrate and mixed hydrogen-propane hydrates in a wide range of pressures and temperatures. For the systems with well defined interactions the calculated curves of "guest gas-hydrate-ice Ih" equilibrium agree with the available experimental data. We also believe that the present model allows one not only to calculate the hydrogen storage ability of known hydrogen hydrate but also predict this value for structures that have not yet been realized by experiment.

  16. In vitro and in vivo imaging of ultra-high-molecular-weight polyethylene orbital implants.

    PubMed

    Olszycki, Marek; Kozakiewicz, Marcin; Elgalal, Marcin; Majos, Agata; Stefanczyk, Ludomir

    2015-01-01

    The aim of this study is to compare magnetic resonance imaging (MRI) with computed tomography (CT) for visualization of an orbital alloplastic prosthesis made of ultra-high-molecular-weight polyethylene (UHMW-PE) both in vitro and in vivo. A study of 15 test implants from UHMW-PE visualized in vitro in CT and MRI and an in vivo visualization in a patient who suffered from orbital injury and underwent reconstructive surgery is presented. The postsurgery MRI showed the UHMW-PE material clearly, with no significant artifacts. The surrounding tissues could be satisfactorily evaluated. The CT scans did not present the graft material. Both techniques were sufficient tools for in vitro evaluation of the shape and measurement of the prosthesis. PMID:25830408

  17. DETECTION OF A MOLECULAR DISK ORBITING THE NEARBY, 'OLD', CLASSICAL T TAURI STAR MP MUSCAE

    SciTech Connect

    Kastner, Joel H.; Sacco, G. G.; Hily-Blant, Pierry; Forveille, Thierry; Zuckerman, B.

    2010-11-10

    We have used the Atacama Pathfinder Experiment 12 m telescope to detect circumstellar CO emission from MP Muscae (MP Mus; K1 IVe), a nearby (D {approx} 100 pc), actively accreting, {approx}7 Myr old pre-main-sequence (pre-MS) star. The CO emission line profile measured for MP Mus is indicative of an orbiting disk with radius {approx}120 AU, assuming that the central star mass is 1.2 M {sub sun} and the disk inclination is i {approx} 30{sup 0}. The inferred disk molecular gas mass is {approx}3 M {sub +}. MP Mus thereby joins TW Hya and V4046 Sgr as the only late-type (low-mass), pre-MS star systems within {approx}100 pc of Earth that are known to retain orbiting, molecular disks. We also report the nondetection (with the Institut de Radio Astronomie Millimetrique 30 m telescope) of CO emission from another 10 nearby (D {approx_lt} 100 pc), dusty, young (age {approx}10-100 Myr) field stars of spectral type A-G. We discuss the implications of these results for the timescales for stellar and Jovian planet accretion from, and dissipation of, molecular disks around young stars.

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

    E-print Network

    Himpsel, Franz J.

    Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x 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

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

    ERIC Educational Resources Information Center

    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…

  20. Counterpoise-corrected interaction energy analysis based on the fragment molecular orbital scheme

    NASA Astrophysics Data System (ADS)

    Okiyama, Yoshio; Fukuzawa, Kaori; Yamada, Haruka; Mochizuki, Yuji; Nakano, Tatsuya; Tanaka, Shigenori

    2011-06-01

    Basis set superposition error (BSSE) correction with counterpoise (CP) procedure under the environmental electrostatic potential is newly introduced to interfragment interaction energy (IFIE), which is important for interaction analysis in the fragment molecular orbital method. The CP correction for IFIE is applied to a stacked dimer of base pair and a protein-ligand complex of estrogen receptor and 17?-estradiol with scaled third-order Møller-Plesset perturbation theory. The BSSEs amount to about quarter of IFIE for hydrogen-bonding and electrostatic interactions and half or even more for dispersion interactions. Estimation of IFIE with the CP correction is therefore preferred for the quantitative discussion.

  1. Incorporation of solvation effects into the fragment molecular orbital calculations with the Poisson-Boltzmann equation

    NASA Astrophysics Data System (ADS)

    Watanabe, Hirofumi; Okiyama, Yoshio; Nakano, Tatsuya; Tanaka, Shigenori

    2010-11-01

    We developed FMO-PB method, which incorporates solvation effects into the Fragment Molecular Orbital calculation with the Poisson-Boltzmann equation. This method retains good accuracy in energy calculations with reduced computational time. We calculated the solvation free energies for polyalanines, Alpha-1 peptide, tryptophan cage, and complex of estrogen receptor and 17 ?-estradiol to show the applicability of this method for practical systems. From the calculated results, it has been confirmed that the FMO-PB method is useful for large biomolecules in solution. We also discussed the electric charges which are used in solving the Poisson-Boltzmann equation.

  2. The role of the exchange in the embedding electrostatic potential for the fragment molecular orbital method.

    PubMed

    Fedorov, Dmitri G; Kitaura, Kazuo

    2009-11-01

    We have examined the role of the exchange in describing the electrostatic potential in the fragment molecular orbital method and showed that it should be included in the total Fock matrix to obtain an accurate one-electron spectrum; however, adding it to the Fock matrices of individual fragments and pairs leads to very large errors. For the error analysis we have used the virial theorem; numerical tests have been performed for solvated phenol at the Hartree-Fock level with the 6-31G( *) and 6-311G( * *) basis sets. PMID:19894991

  3. Massive Star Formation in the Molecular Ring Orbiting the Black Hole at the Galactic Center

    E-print Network

    F. Yusef-Zadeh; J. Braatz; M. Wardle; D. Roberts

    2008-07-10

    A ring of dense molecular gas extending 2-7 pc orbits the supermassive black hole Sgr A* at the center of our Galaxy. Using the Green Bank Telescope, we detected water maser lines and both narrow (0.35 km/s) and broad (30 - 50 km/s) methanol emission from the molecular ring. Two of the strongest methanol lines at 44 GHz are confirmed as masers by interferometric observations. These class I methanol masers are collisionally excited and are signatures of early phases of massive star formation in the disk of the Galaxy, suggesting that star formation in the molecular ring is in its early phase. Close inspection of the kinematics of the associated molecular clumps in the HCN (J=1-0) line reveals broad red-shifted wings indicative of disturbance by protostellar outflows from young (few times 10^4 yr), massive stars embedded in the clumps. The thermal methanol profile has a similar shape, with a narrow maser line superimposed on a broad, red-shifted wing. Additional evidence for the presence of young massive protostars is provided by shocked molecular hydrogen and a number of striking ionized and molecular linear filaments in the vicinity of methanol sources suggestive of 0.5-pc scale protostellar jets. Given that the circumnuclear molecular ring is kinematically unsettled and thus is likely be the result of a recent capture, the presence of both methanol emission and broad, red-shifted HCN emission suggests that star formation in the circumnuclear ring is in its infancy.

  4. Modeling of hydroxyapatite-peptide interaction based on fragment molecular orbital method

    NASA Astrophysics Data System (ADS)

    Kato, Koichiro; Fukuzawa, Kaori; Mochizuki, Yuji

    2015-06-01

    We have applied the four-body corrected fragment molecular orbital (FMO4) calculations to analyze the interaction between a designed peptide motif (Glu1-Ser2-Gln3-Glu4-Ser5) and the hydroxyapatite (HA) solid mimicked by a cluster model consisting of 1408 atoms. To incorporate statistical fluctuations, a total of 30 configurations were generated through classical molecular dynamics simulation with water molecules and were subjected to FMO4 calculations at the MP2 level. It was found that Ser5 plays a leading role in interacting with the phosphate moieties of HA via charge transfer and also that negatively charged Glu1 and Glu4 provide electrostatic stabilizations with the calcium ions.

  5. Liquid Be, Ca and Ba. An orbital-free ab-initio molecular dynamics study

    NASA Astrophysics Data System (ADS)

    del Rio, B. G.; González, L. E.

    2015-08-01

    Several static and dynamic properties of liquid beryllium (l-Be), liquid calcium (l-Ca) and liquid barium (l-Ba) near their triple point have been evaluated by the orbital-free ab initio molecular dynamics method (OF-AIMD), where the interaction between valence electrons and ions is described by means of local pseudopotentials. These local pseudopotentials used were constructed through a force-matching process with those obtained from a Kohn-Sham ab initio molecular dynamics study (KS-AIMD) of a reduced system with non-local pseudopotentials. The calculated static structures show good agreement with the available experimental data, including an asymmetric second peak in the structure factor which has been linked to the existence of a marked icosahedral short-range order in the liquid. As for the dynamic properties, we obtain collective density excitations whose associated dispersion relations exhibit a positive dispersion.

  6. INVESTIGATION OF THE CORRELATION BETWEEN THE ENERGY OF THE HIGHESTOCCUPIED MOLECULAR ORBITAL (HOMO) AND THE LOGARITHM OF THE OH RATECONSTANT OF HYDROFLUOROCARBONS AND HYDROFLUOROETHERS

    EPA Science Inventory

    A regression based model was developed to determine whether highest occupied molecular orbital (HOMO) energies, calculated using Kohn-Sham orbital density functional theory (DFT) could be used to estimate the OH rate constants of hydrofluorocarbons (HFCS) and hydrofluoroethers (H...

  7. MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory

    NASA Astrophysics Data System (ADS)

    Truong, Thanh N.; Lu, Da-hong; Lynch, Gillian C.; Liu, Yi-Ping; Melissas, Vasilios S.; Stewart, James J. P.; Steckler, Rozeanne; Garrett, Bruce C.; Isaacson, Alan D.; Gonzalez-Lafont, Angels; Rai, Sachchida N.; Hancock, Gene C.; Joseph, Tomi; Truhlar, Donald G.

    1993-04-01

    We present a computer program, MORATE (Molecular Orbital RATE calculations), for direct dynamics calculations of unimolecular and bimolecular rate constants of gas-phase chemical reactions involving atoms, diatoms, or polyatomic species. The potential energies, gradients, and higher derivatives of the potential are calculated whenever needed by semiempirical molecular orbital theory without the intermediary of a global or semiglobal fit. The dynamical methods used are conventional or variational transition state theory and multidimensional semiclassical approximations for tunneling and nonclassical reflection. The computer program is conveniently interfaced package consisting of the POLYRATE program, version 4.5.1, for dynamical rate calculations, and the MOPAC program, version 5.03, for semiempirical electronic structure computations. All semiempirical methods available in MOPAC, in particular MINDO/3, MNDO, AM1, and PM3, can be called on to calculate the potential and gradient. Higher derivatives of the potential are obtained by numerical derivatives of the gradient. Variational transition states are found by a one-dimensional search of generalized-transition-state dividing surfaces perpendicular to the minimum-energy path, and tunneling probabilities are evaluated by numerical quadrature.

  8. Orbital alignment at the internal interface of arylthiol functionalized CdSe molecular hybrids

    SciTech Connect

    Li, Zhi; Schlaf, Rudy; Mazzio, Katherine A.; Okamoto, Ken; Luscombe, Christine K.

    2015-04-21

    Organic-inorganic nanoparticle molecular hybrid materials are interesting candidates for improving exciton separation in organic solar cells. The orbital alignment at the internal interface of cadmium selenide (ArS-CdSe) hybrid materials functionalized with covalently attached arylthiolate moieties was investigated through X-ray photoemission spectroscopy (XPS) and ultraviolet photoemission spectroscopy (UPS). A physisorbed interface between arylthiol (ArSH) ligands and CdSe nanoparticles was also investigated for comparison. This interface was created via a multi-step thin film deposition procedure in-vacuo, where the surface was characterized after each experimental step. This enabled the direct comparison of ArSH/CdSe interfaces produced via physisorption and ArS-CdSe covalently attached hybrid materials, which rely on a chemical reaction for their synthesis. All material depositions were performed using an electrospray deposition, which enabled the direct injection of solution-originating molecular species into the vacuum system. This method allows XPS and UPS measurements to be performed immediately after deposition without exposure to the atmosphere. Transmission electron microscopy was used to determine the morphology and particle size of the deposited materials. Ultraviolet-visible spectroscopy was used to estimate the optical band gap of the CdSe nanoparticles and the HOMO-LUMO gap of the ArSH ligands. These experiments showed that hybridization via covalent bonds results in an orbital realignment at the ArSH/CdSe interface in comparison to the physisorbed interface. The orbital alignment within the hybrid caused a favorable electron injection barrier, which likely facilitates exciton-dissociation while preventing charge-recombination.

  9. Orbital alignment at the internal interface of arylthiol functionalized CdSe molecular hybrids

    NASA Astrophysics Data System (ADS)

    Li, Zhi; Mazzio, Katherine A.; Okamoto, Ken; Luscombe, Christine K.; Schlaf, Rudy

    2015-04-01

    Organic-inorganic nanoparticle molecular hybrid materials are interesting candidates for improving exciton separation in organic solar cells. The orbital alignment at the internal interface of cadmium selenide (ArS-CdSe) hybrid materials functionalized with covalently attached arylthiolate moieties was investigated through X-ray photoemission spectroscopy (XPS) and ultraviolet photoemission spectroscopy (UPS). A physisorbed interface between arylthiol (ArSH) ligands and CdSe nanoparticles was also investigated for comparison. This interface was created via a multi-step thin film deposition procedure in-vacuo, where the surface was characterized after each experimental step. This enabled the direct comparison of ArSH/CdSe interfaces produced via physisorption and ArS-CdSe covalently attached hybrid materials, which rely on a chemical reaction for their synthesis. All material depositions were performed using an electrospray deposition, which enabled the direct injection of solution-originating molecular species into the vacuum system. This method allows XPS and UPS measurements to be performed immediately after deposition without exposure to the atmosphere. Transmission electron microscopy was used to determine the morphology and particle size of the deposited materials. Ultraviolet-visible spectroscopy was used to estimate the optical band gap of the CdSe nanoparticles and the HOMO-LUMO gap of the ArSH ligands. These experiments showed that hybridization via covalent bonds results in an orbital realignment at the ArSH/CdSe interface in comparison to the physisorbed interface. The orbital alignment within the hybrid caused a favorable electron injection barrier, which likely facilitates exciton-dissociation while preventing charge-recombination.

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

    SciTech Connect

    Danel, J.-F.; Blottiau, P.; Kazandjian, L.; Piron, R.; Torrent, M.

    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.

  11. Molecular geometry, conformational, vibrational spectroscopic, molecular orbital and Mulliken charge analysis of 2-acetoxybenzoic acid.

    PubMed

    Govindasamy, P; Gunasekaran, S; Srinivasan, S

    2014-09-15

    The Fourier transform infrared (FT-IR) and FT-Raman spectra of 2-acetoxybenzoic acid (2ABA), a painkiller agent were recorded in the region 4000-450 cm(-1) and 5000-50 cm(-1) respectively. Hartree Fock (HF) and Density functional theory (DFT) methods have been used to determine its optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands of the title molecule. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations were done at HF and DFT/B3LYP level with 6-311++G(d,p) basis set. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) analysis. The Mulliken charges, UV-Visible spectral analysis and HOMO-LUMO energy gap have been calculated and reported. The B3LYP method of calculated parameters is a good complement with the experimental findings. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated and discussed. The electrostatic potential (ESP) contour surface and molecular electrostatic potential (MESP) of the molecule were constructed. PMID:24793483

  12. Molecular geometry, conformational, vibrational spectroscopic, molecular orbital and Mulliken charge analysis of 2-acetoxybenzoic acid

    NASA Astrophysics Data System (ADS)

    Govindasamy, P.; Gunasekaran, S.; Srinivasan, S.

    2014-09-01

    The Fourier transform infrared (FT-IR) and FT-Raman spectra of 2-acetoxybenzoic acid (2ABA), a painkiller agent were recorded in the region 4000-450 cm-1 and 5000-50 cm-1 respectively. Hartree Fock (HF) and Density functional theory (DFT) methods have been used to determine its optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands of the title molecule. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations were done at HF and DFT/B3LYP level with 6-311++G(d,p) basis set. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) analysis. The Mulliken charges, UV-Visible spectral analysis and HOMO-LUMO energy gap have been calculated and reported. The B3LYP method of calculated parameters is a good complement with the experimental findings. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated and discussed. The electrostatic potential (ESP) contour surface and molecular electrostatic potential (MESP) of the molecule were constructed.

  13. Investigations into the molecular-level adhesion characteristics of hydroxyapatite-coated and anodized titanium surfaces using the molecular orbital approach.

    PubMed

    Saju, K K; Jayadas, N H; Vidyanand, S; James, J

    2011-03-01

    It has been established that the adhesion of cells on to the surfaces of orthopaedic implants depends on the ability of the surfaces to accommodate protein molecules. Hydroxyapatite coating and anodizing are the most common methods to make TiAl6V4 implants (Ti) more biocompatible. In this paper Spartan 02, a molecular dynamics software, is used to analyze and predict the bonding characteristics of Extra cellular matrix protein sequence arginine-glycine-aspartic acid (RGD) on a Hyrdoxyapatite (HA) coated Ti and an anodized Ti surface based on the property of its constituent atoms, their polarity (net electrostatic charge, Qr), the energies of the molecular orbital E_HOMO (energy of the highest occupied molecular orbital), and E_LUMO (energy of the lowest unoccupied molecular orbital). The results show favourable criterion for formation of bonding between the HOMO orbital of the HA coated and anodized surfaces and LUMO orbital of the glycine strand from the RGD unit. The mechanism of bonding of individual atoms to form primary calcium oxide compounds is likely only in the case of HA coated surfaces . The surface texture of the anodized Ti with inherent porosities appear more responsible for the adsorption of proteins on to them by mechanical interlocking than the formation of any intermediate calcium oxide compounds. PMID:21485326

  14. Defect-induced discriminative modulation of the highest occupied molecular orbital energies of graphene

    NASA Astrophysics Data System (ADS)

    Yuan, Wenjuan; Yang, Hongping; Luo, Jun; Zhu, Jing

    2015-11-01

    Defects are capable of modulating various properties of graphene, and thus controlling defects is useful in the development of graphene-based devices. Here we present first-principles calculations, which reveal a new avenue for defect engineering of graphene: the modulation by defects on the highest occupied molecular orbital (HOMO) energy of a charged monolayer graphene quantum dot (GQD) is discriminative. When the charge of a GQD increases its HOMO energy also increases. Importantly, when the GQD contains one particular class of defects its HOMO energy is sometimes higher and sometimes lower than that of the corresponding GQD without any defects, but when the GQD contains another class of defects its HOMO energy is always higher or lower than that of the corresponding intact GQD as its excess charge reaches a critical value. This discriminative modulation could allow defect engineering to control secondary electron ejection in graphene, leading to a new way to develop graphene-based devices.

  15. Molecular orbital studies in oxidation: Sulfate formation and metal-metal oxide adhesion

    NASA Technical Reports Server (NTRS)

    Anderson, A. B.

    1985-01-01

    The chemical mechanisms for sulfate formation from sodium chloride and sulfur trioxide, which is a product of jet fuel combustion was determined. Molten sodium sulfate leads to hot corrosion of the protective oxide layers on turbine blades. How yttrium dopants in nidkel-aluminum alloys used in turbine blades reduce the spalling rate of protective alumina films and enhance their adhesion was also determined. Two other fulfate mechanisms were deduced and structure of carbon monoxide on a clean chronium and clean platinum-titanium alloys surfaces was determined. All studies were by use of the atom superposition and electron delocalization molecular orbital (ASED-MO) theory. Seven studies were completed. Their titles and abstracts are given.

  16. Oxygen evolution on a SrFeO3 anode - Mechanistic considerations from molecular orbital theory

    NASA Technical Reports Server (NTRS)

    Mehandru, S. P.; Anderson, Alfred B.

    1989-01-01

    Various pathways proposed in the literature for the evolution of O2 in electrochemical oxidations are explored using the atom superposition and electron delocalization molecular orbital (ASED-MO) theory and the cluster models of the SrFeO3 surface as a prototype material. Calculations indicate that oxygen atoms can be easily formed on the (100) surface as well as on the edge cation sites of a SrFeO3 anode by the discharge of OH(-), followed by its deprotonation and electron transfer to the electrode. The O atoms can form O2 on the edge and corner sites, where the Fe(4+) is coordinated to four and three bulk oxygen anions, respectively. The calculations strongly disfavor mechanisms involving coupling of oxygen atoms adsorbed on different cations as well as a mechanism featuring an ozone intermediate.

  17. New methods for accelerating the convergence of molecular electronic integrals over exponential type orbitals

    NASA Astrophysics Data System (ADS)

    Safouhi, Hassan; Hoggan, Philip

    2003-01-01

    This review on molecular integrals for large electronic systems (MILES) places the problem of analytical integration over exponential-type orbitals (ETOs) in a historical context. After reference to the pioneering work, particularly by Barnett, Shavitt and Yoshimine, it focuses on recent progress towards rapid and accurate analytic solutions of MILES over ETOs. Software such as the hydrogenlike wavefunction package Alchemy by Yoshimine and collaborators is described. The review focuses on convergence acceleration of these highly oscillatory integrals and in particular it highlights suitable nonlinear transformations. Work by Levin and Sidi is described and applied to MILES. A step by step description of progress in the use of nonlinear transformation methods to obtain efficient codes is provided. The recent approach developed by Safouhi is also presented. The current state of the art in this field is summarized to show that ab initio analytical work over ETOs is now a viable option.

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

    E-print Network

    Steinmann, Casper; Jensen, Jan H

    2012-01-01

    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 determine the reaction barrier of chorismate mutase to be $18.3\\pm 3.6$ kcal mol$^{-1}$ using ONIOM with MP2/cc-pVDZ and EFMO/6-31G(d) for the high and low layers, respectively.

  19. Fourier transform photoelectron diffraction and its application to molecular orbitals and surface structure

    SciTech Connect

    Zhou, Xin

    1998-11-30

    Photoemission intensities from the molecular orbitals of c(2x2)CO/Pt(111) over a wide photon energy range were measured and analyzed by the same methods developed for structural studies using core levels. The 4{sigma} orbital center of gravity is found to be concentrated between the C and O atoms, while that of the 5{sigma} orbital lies between the C atom and the Pt surface. The C 1s photoelectron diffraction was used to determine the adsorption geometry. The earlier ambiguity that multiple scattering is needed to correctly model a {chi} curve while single scattering is sufficient for understanding major peaks in the ARPEFS-FTS is clarified by studying the clean Ni(111) surface. In the normal emission case, several different combinations of scattering events have similar path length differences (PLDs), and can either cancel each other or enhance the corresponding FT peak. In the off-normal case the degeneracy is greatly reduced due to the lower degree of symmetry. In normal emission AR PEFS, up to third order multiple scattering is needed to describe fully both the {chi} curve and its FT spectrum. To improve the spectral resolution in the ARPEFS-FT analysis, several new spectral analysis methods are introduced. With both autocorrelation autoregression (ACAR) and autocorrelation eigenvector (ACE), we can produce a reliable power spectrum by following the order-closing procedure. The best spectra are usually obtained when the autocorrelation sequence is computed with lags up to half the data range. A simple way of determining surface adsorption sites is proposed as follows: First use a single scattering cluster for possible adsorption sites to construct the geometrical PLDs from the strong backscattering events; then compare these PLDs with those obtained from the ARPEFS-FT analysis of the experimental data. After the preferred adsorption site is determined, fine tune the interlayer distances according to the positional R-factor.

  20. Imaging superatomic molecular orbitals in a C60 molecule through four 800-nm photons

    NASA Astrophysics Data System (ADS)

    Zhang, G. P.; Zhu, H. P.; Bai, Y. H.; Bonacum, J.; Wu, X. S.; George, Thomas F.

    2015-05-01

    Superatomic molecular orbitals (SAMOs) in C60 are ideal building blocks for functional nanostructures. However, imaging them spatially in the gas phase has been unsuccessful. It is found experimentally that if C60 is excited by an 800-nm laser, the photoelectron casts an anisotropic velocity image, but the image becomes isotropic if excited at a 400-nm wavelength. This diffuse image difference has been attributed to electron thermal ionization, but more recent experiments (800 nm) reveal a clear nondiffuse image superimposed on the diffuse image, whose origin remains a mystery. Here we show that the nondiffuse anisotropic image is the precursor of the f SAMOs. We predict that four 800-nm photons can directly access the 1f SAMO, and with one more photon, can image the orbital, with the photoelectron angular distribution having two maxima at 0° and 180° and two humps separated by 56.5°. Since two 400-nm photons only resonantly excite the spherical 1s SAMO and four 800-nm photons excite the anisotropic 1f SAMO, our finding gives a natural explanation of the nondiffuse image difference, complementing the thermal scenario.

  1. Hydrogen Spectra, Molecular Association and Orbital Radii in the Solar System

    E-print Network

    James C. Lombardi Sr.

    2003-07-24

    A relationship between the average orbital radii of the planets and their satellites in the solar system and the spectra of atomic and molecular hydrogen is identified and investigated. In this model, stimulated radiative association resonances develop early on in the disk of the protosun that cause the disk to cool at only certain radii, with each radius depending on a specific photon energy in the atomic hydrogen spectrum. The planets then evolve from the relatively cool rings that are formed. Similar activity occurs in the formation of the satellite systems of the giant planets. The present investigation deals with the mechanism that generates rings from which the planets are formed. It does not deal with the evolution of the rings into planets. Many characteristics of the solar system are explained including the sizes of the orbital radii of the planets and their satellites, the tilt of Uranus's axis, the positions of the asteroid and Kuiper belts, the source of the scattered Kuiper belt objects, the positions of Saturn's main rings and the rings of Uranus, Jupiter, and Neptune. It also shows that a commonality exists in the structures of the solar system and the planetary systems that can be attributed to the common process that initiated their evolution.

  2. Predicting the solid solubility limit in high-entropy alloys using the molecular orbital approach

    NASA Astrophysics Data System (ADS)

    Sheikh, Saad; Klement, Uta; Guo, Sheng

    2015-11-01

    High-entropy alloys (HEAs) are currently at the research frontier of metallic materials. Understanding the solid solubility limit in HEAs, such a highly concentrated multicomponent alloy system, is scientifically intriguing. It is also technically important to achieve desirable mechanical properties by controlling the formation of topologically or geometrically closed packed phases. Previous approaches to describe the solid solubilities in HEAs could not accurately locate the solubility limit and have to utilize at least two parameters. Here, we propose to use a single parameter, the average energy of d-orbital levels, Md, to predict the solid solubility limit in HEAs. It is found that Md can satisfactorily describe the solid solubilities in fcc structured HEAs containing 3 d transition metals, and also in bcc structured HEAs. This finding will greatly simplify the alloys design and lends more flexibility to control the mechanical properties of HEAs. When 4 d transition metals are alloyed, Md alone cannot describe the solid solubility limit in fcc structured HEAs, due to the large increase of the bond strength that can be gauged by the bond order, Bo. The potential opportunities and challenges with applying the molecular orbital approach to HEAs are discussed.

  3. Design principle for increasing charge mobility of ?-conjugated polymers using regularly localized molecular orbitals

    PubMed Central

    Terao, Jun; Wadahama, Akihisa; Matono, Akitoshi; Tada, Tomofumi; Watanabe, Satoshi; Seki, Shu; Fujihara, Tetsuaki; Tsuji, Yasushi

    2013-01-01

    The feasibility of using ?-conjugated polymers as next-generation electronic materials is extensively studied; however, their charge mobilities are lower than those of inorganic materials. Here we demonstrate a new design principle for increasing the intramolecular charge mobility of ?-conjugated polymers by covering the ?-conjugated chain with macrocycles and regularly localizing ?-molecular orbitals to realize an ideal orbital alignment for charge hopping. Based on theoretical predictions, insulated wires containing meta-junctioned poly(phenylene–ethynylene) as the backbone units were designed and synthesized. The zigzag wires exhibited higher intramolecular charge mobility than the corresponding linear wires. When the length of the linear region of the zigzag wires was increased to 10 phenylene–ethynylene units, the intramolecular charge mobility increased to 8.5?cm2?V?1?s?1. Theoretical analysis confirmed that this design principle is suitable for obtaining ideal charge mobilities in ?-conjugated polymer chains and that it provides the most effective pathways for inter-site hopping processes. PMID:23575695

  4. Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

    NASA Astrophysics Data System (ADS)

    Yang, Weitao; Cohen, Aron J.; Mori-Sánchez, Paula

    2012-05-01

    The conventional analysis of Perdew and Levy, and Sham and Schlüter shows that the functional derivative discontinuity of the exchange-correlation density functional plays a critical role in the correct prediction of bandgaps, or the chemical hardness. In a recent work by the present authors, explicit expressions for bandgap prediction with all common types of exchange-correlation functionals have been derived without invoking the concept of exchange-correlation energy functional derivative discontinuity at all. We here analyze the two approaches and establish their connection and difference. The present analysis further leads to several important results: (1) The lowest unoccupied molecular orbital (LUMO) in DFT has as much meaning in describing electron addition as the highest occupied molecular orbital (HOMO) in describing electron removal. (2) Every term in the total energy functional contributes to the energy gap because of the discontinuity of the derivative of the density (or density matrix) with respect to the number of electrons, ((partial ? s({r^' }},{r}))/partial N )_{vs}, at integers. (3) Consistent with the Perdew-Levy-Sham-Schlüter conclusion that the exact Kohn-Sham energy gap differs from the fundamental bandgap by a finite correction due to the functional derivative discontinuity of the exchange-correlation energy, we show that the exchange-correlation functional cannot be an explicit and differentiable functional of the electron density, either local or nonlocal. The last result is further strengthened when we consider Mott insulators. There, the exact exchange-correlation functional needs to have an explicitly discontinuous (nondifferentiable) dependence on the density or the density matrix. (4) We obtain exact conditions on the derivatives of total energy with respect to the spin-up and spin-down number of electrons.

  5. Chapter 5 Multiple, Localized, and Delocalized/Conjugated Bonds in the Orbital Communication Theory of Molecular Systems

    NASA Astrophysics Data System (ADS)

    Nalewajski, Roman F.

    Information theory (IT) probe of the molecular electronic structure, within the communication theory of chemical bonds (CTCB), uses the standard entropy/information descriptors of the Shannon theory of communication to characterize a scattering of the electronic probabilities and their information content throughout the system chemical bonds generated by the occupied molecular orbitals (MO). These "communications" between the basis-set orbitals are determined by the two-orbital conditional probabilities: one- and two-electron in character. They define the molecular information system, in which the electron-allocation "signals" are transmitted between various orbital "inputs" and "outputs". It is argued, using the quantum mechanical superposition principle, that the one-electron conditional probabilities are proportional to the squares of corresponding elements of the charge and bond-order (CBO) matrix of the standard LCAO MO theory. Therefore, the probability of the interorbital connections in the molecular communication system is directly related to Wiberg's quadratic covalency indices of chemical bonds. The conditional-entropy (communication "noise") and mutual-information (information capacity) descriptors of these molecular channels generate the IT-covalent and IT-ionic bond components, respectively. The former reflects the electron delocalization (indeterminacy) due to the orbital mixing, throughout all chemical bonds in the system under consideration. The latter characterizes the localization (determinacy) in the probability scattering in the molecule. These two IT indices, respectively, indicate a fraction of the input information lost in the channel output, due to the communication noise, and its surviving part, due to deterministic elements in probability scattering in the molecular network. Together, these two components generate the system overall bond index. By a straightforward output reduction (condensation) of the molecular channel, the IT indices of molecular fragments, for example, localized bonds, functional groups, and forward and back donations accompanying the bond formation, and so on, can be extracted. The flow of information in such molecular communication networks is investigated in several prototype molecules. These illustrative (model) applications of the orbital communication theory of chemical bonds (CTCB) deal with several classical issues in the electronic structure theory: atom hybridization/promotion, single and multiple chemical bonds, bond conjugation, and so on. The localized bonds in hydrides and delocalized [pi]-bonds in simple hydrocarbons, as well as the multiple bonds in CO and CO2, are diagnosed using the entropy/information descriptors of CTCB. The atom promotion in hydrides and bond conjugation in [pi]-electron systems are investigated in more detail. A major drawback of the previous two-electron approach to molecular channels, namely, two weak bond differentiation in aromatic systems, has been shown to be remedied in the one-electron approach.

  6. Spectroscopic studies and molecular orbital calculations of charge transfer complexation between 3,5-dimethylpyrazole with DDQ in acetonitrile.

    PubMed

    Habeeb, Moustafa M; Al-Attas, Amirah S; Al-Raimi, Doaa S

    2015-05-01

    Charge transfer (CT) interaction between 3,5-dimethylpyrazole (DMP) with the ?-acceptor 2,3-dichloro-5,6-dicyano-p-benzoquinon (DDQ) has been investigated spectrophotometrically in acetonitrile (AN). Simultaneous reddish brown color has been observed upon mixing donor with acceptor solutions attributing to CT complex formation. The electronic spectra of the formed complex exhibited multi-charge transfer bands at 429, 447, 506, 542 and 589nm, respectively. Job(')s method of continuous variations and spectrophotometric titration methods confirmed the formation of the studied complex in 1:2 ratio between DMP and DDQ. Benesi-Hildebrand equation has been applied to calculate the stability constant of the formed complex where it recorded high value supporting formation of stable complex. Molecular orbital calculations using MM2 method and GAMESS (General Atomic and Molecular Electronic Structure System) interface computations as a package of ChemBio3D Ultra12 software were carried out for more analysis of the formed complex in the gas phase. The computational analysis included energy minimisation, stabilisation energy, molecular geometry, Mullikan charges, molecular electrostatic potential (MEP) surfaces of reactants and complex as well as characterization of the higher occupied molecular orbitals (HOMO) and lower unoccupied molecular orbitals (LUMO) surfaces of the complex. A good consistency between experimental and theoretical results has been recorded. PMID:25703364

  7. Spectroscopic studies and molecular orbital calculations of charge transfer complexation between 3,5-dimethylpyrazole with DDQ in acetonitrile

    NASA Astrophysics Data System (ADS)

    Habeeb, Moustafa M.; Al-Attas, Amirah S.; Al-Raimi, Doaa S.

    2015-05-01

    Charge transfer (CT) interaction between 3,5-dimethylpyrazole (DMP) with the ?-acceptor 2,3-dichloro-5,6-dicyano-p-benzoquinon (DDQ) has been investigated spectrophotometrically in acetonitrile (AN). Simultaneous reddish brown color has been observed upon mixing donor with acceptor solutions attributing to CT complex formation. The electronic spectra of the formed complex exhibited multi-charge transfer bands at 429, 447, 506, 542 and 589 nm, respectively. Job's method of continuous variations and spectrophotometric titration methods confirmed the formation of the studied complex in 1:2 ratio between DMP and DDQ. Benesi-Hildebrand equation has been applied to calculate the stability constant of the formed complex where it recorded high value supporting formation of stable complex. Molecular orbital calculations using MM2 method and GAMESS (General Atomic and Molecular Electronic Structure System) interface computations as a package of ChemBio3D Ultra12 software were carried out for more analysis of the formed complex in the gas phase. The computational analysis included energy minimisation, stabilisation energy, molecular geometry, Mullikan charges, molecular electrostatic potential (MEP) surfaces of reactants and complex as well as characterization of the higher occupied molecular orbitals (HOMO) and lower unoccupied molecular orbitals (LUMO) surfaces of the complex. A good consistency between experimental and theoretical results has been recorded.

  8. Hydroxylation of Methane by Non-Heme Diiron Enzymes: Molecular Orbital Analysis of C-H Bond Activation by

    E-print Network

    Gherman, Benjamin F.

    Hydroxylation of Methane by Non-Heme Diiron Enzymes: Molecular Orbital Analysis of C-H Bond, 2002 Abstract: The electronic structures of key species involved in methane hydroxylation performed that govern the details of the hydroxylation. Introduction The selective catalytic hydroxylation of methane

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

    ERIC Educational Resources Information Center

    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…

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

    PubMed Central

    Ewen, Pascal R; Sanning, Jan; Koch, Tobias; Doltsinis, Nikos L

    2014-01-01

    Summary 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. PMID:25551053

  11. Synthesis, Structure, Bridge-Terminal Exchange Kinetics, and Molecular Orbital Calculations of Pyrazolate-Bridged Digallium Complexes Containing

    E-print Network

    Schlegel, H. Bernhard

    Synthesis, Structure, Bridge-Terminal Exchange Kinetics, and Molecular Orbital Calculations of Pyrazolate-Bridged Digallium Complexes Containing Bridging Phenyl Groups Chatu T. Sirimanne, John E. KnoxVersity, Detroit, Michigan 48202 Received May 21, 2003; E-mail: chw@chem.wayne.edu Bridging of monoanionic

  12. Computational study of the vibrational spectroscopic studies, natural bond orbital, frontier molecular orbital and second-order non-linear optical properties of acetophenone thiosemicarbazone molecule

    NASA Astrophysics Data System (ADS)

    Li, Xiao-Hong; Mei, Zheng; Zhang, Xian-Zhou

    2014-01-01

    The vibrational frequencies of acetophenone thiosemicarbazone in the ground state have been calculated using density functional method (B3LYP) with 6-31G(d), 6-31G(d,p) and 6-311++G(d,p) basis sets. The analysis of natural bond orbital was also performed. The IR spectra were obtained and interpreted by means of potential energies distributions (PEDs) using MOLVIB program. In addition, the results show that there exist Nsbnd H…N and Nsbnd H…S hydrogen bonds in the title compound, which play a major role in stabilizing the molecule and are confirmed by the natural bond orbital analysis. The predicted NLO properties show that the title compound is a good candidate as second-order NLO material. In addition, the frontier molecular orbitals were analyzed and the crystal structure obtained by molecular mechanics belongs to the Pbca space group, with lattice parameters Z = 8, a = 16.0735 Å, b = 7.1719 Å, c = 7.8725 Å, ? = 0.808 g/cm3.

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

    PubMed

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

    2015-03-14

    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. PMID:25770496

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

    SciTech Connect

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

    2015-03-14

    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.

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

    NASA Astrophysics Data System (ADS)

    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.

  16. Stimulated Radiative Molecular Association in the Early Solar System: Orbital Radii of Satellites of Uranus, Jupiter, Neptune, and Saturn

    E-print Network

    Lombardi, James C

    2015-01-01

    The present investigation relates the orbital radii of regular satellites of Uranus, Jupiter, Neptune, and Saturn to photon energies in the spectra of atomic and molecular hydrogen. To explain these observations a model is developed involving stimulated radiative molecular association (SRMA) reactions among the photons and atoms in the protosatellite disks of the planets. In this model thermal energy is extracted from each disk due to a resonance at radii where there is a match between the temperature in the disk and a photon energy. Matter accumulates at these radii, and satellites and rings are ultimately formed. Orbital radii of satellites of Uranus, Jupiter, and Neptune are related to photon energies ($E_{PM}$ values) in the spectrum of molecular hydrogen. Orbital radii of satellites of Saturn are related to photon energies ($E_{PA}$ values) in the spectrum of atomic hydrogen. The first hint that such relationships exist is found in the linearity of the graphs of orbital radii of uranian satellites vs. or...

  17. Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method

    PubMed Central

    2011-01-01

    Background The reliable and robust estimation of ligand binding affinity continues to be a challenge in drug design. Many current methods rely on molecular mechanics (MM) calculations which do not fully explain complex molecular interactions. Full quantum mechanical (QM) computation of the electronic state of protein-ligand complexes has recently become possible by the latest advances in the development of linear-scaling QM methods such as the ab initio fragment molecular orbital (FMO) method. This approximate molecular orbital method is sufficiently fast that it can be incorporated into the development cycle during structure-based drug design for the reliable estimation of ligand binding affinity. Additionally, the FMO method can be combined with approximations for entropy and solvation to make it applicable for binding affinity prediction for a broad range of target and chemotypes. Results We applied this method to examine the binding affinity for a series of published cyclin-dependent kinase 2 (CDK2) inhibitors. We calculated the binding affinity for 28 CDK2 inhibitors using the ab initio FMO method based on a number of X-ray crystal structures. The sum of the pair interaction energies (PIE) was calculated and used to explain the gas-phase enthalpic contribution to binding. The correlation of the ligand potencies to the protein-ligand interaction energies gained from FMO was examined and was seen to give a good correlation which outperformed three MM force field based scoring functions used to appoximate the free energy of binding. Although the FMO calculation allows for the enthalpic component of binding interactions to be understood at the quantum level, as it is an in vacuo single point calculation, the entropic component and solvation terms are neglected. For this reason a more accurate and predictive estimate for binding free energy was desired. Therefore, additional terms used to describe the protein-ligand interactions were then calculated to improve the correlation of the FMO derived values to experimental free energies of binding. These terms were used to account for the polar and non-polar solvation of the molecule estimated by the Poisson-Boltzmann equation and the solvent accessible surface area (SASA), respectively, as well as a correction term for ligand entropy. A quantitative structure-activity relationship (QSAR) model obtained by Partial Least Squares projection to latent structures (PLS) analysis of the ligand potencies and the calculated terms showed a strong correlation (r2 = 0.939, q2 = 0.896) for the 14 molecule test set which had a Pearson rank order correlation of 0.97. A training set of a further 14 molecules was well predicted (r2 = 0.842), and could be used to obtain meaningful estimations of the binding free energy. Conclusions Our results show that binding energies calculated with the FMO method correlate well with published data. Analysis of the terms used to derive the FMO energies adds greater understanding to the binding interactions than can be gained by MM methods. Combining this information with additional terms and creating a scaled model to describe the data results in more accurate predictions of ligand potencies than the absolute values obtained by FMO alone. PMID:21219630

  18. Effect of orbital and ionic dynamics coupling in barrier crossing rates for Car-Parrinello molecular dynamics

    NASA Astrophysics Data System (ADS)

    Mohanam, L. N.; Ong, S. W.; Tok, E. S.; Kang, H. C.

    2015-02-01

    Even though the Car-Parrinello molecular dynamics (CPMD) method provides excellent sampling for thermal equilibrium, coupling between ionic motion and the fictitious orbital dynamics leads to an underestimation of ionic vibration frequencies In this letter we examine how this coupling affects calculated rates of energy-barrier crossing. Simulating double-well potentials in 'toy' models based on H3O2- and H5O2+ complexes, we demonstrate that barrier crossing rates can be dramatically affected depending upon how orbitals evolve at the top of the reaction barrier. Thus, it is important that calculated dynamical quantities such as chemical reaction rates be assessed for this coupling effect.

  19. Semi-emprical Molecular Orbital Calculation on XeF2 The bonding in XeF2 can be interpreted in terms the three-center four-electron bond. In linear XeF2 the molecular

    E-print Network

    Rioux, Frank

    Semi-emprical Molecular Orbital Calculation on XeF2 The bonding in XeF2 can be interpreted in terms the three-center four-electron bond. In linear XeF2 the molecular orbital can be considered to be a linear

  20. A rational reduction of CI expansions: combining localized molecular orbitals and selected charge excitations.

    PubMed

    Krah, Tim; Ben Amor, Nadia; Maynau, Daniel; Berger, J A; Robert, Vincent

    2014-07-01

    Based on localized molecular orbitals, the proposed method reduces large configuration interaction (CI) spaces while maintaining agreement with reference values. Our strategy concentrates the numerical effort on physically pertinent CI-contributions and is to be considered as a tool to tackle large systems including numerous open-shells. To show the efficiency of our method we consider two 4-electron parent systems. First, we illustrate our approach by describing the van der Waals interactions in the (H2)2 system. By systematically including local correlation, dispersion and charge transfer mechanisms, we show that 90% of the reference full CI dissociation energy of the H2 dimer is reproduced using only 3% of the full CI space. Second, the conformational cis/trans rotation barrier of the butadiene molecule is remarkably reproduced (97% of the reference value) with less than 1% of the reference space. This work paves the way to numerical strategies which afford the electronic structure determination of large open-shell systems avoiding the exponential limitation. At the same time, a physical analysis of the contents of the wave function is offered. PMID:24935105

  1. Photodimerization of cyclohexene and methane by decatungstate anions: Molecular orbital theory

    SciTech Connect

    Awad, M.K.; Anderson, A.B. )

    1990-02-14

    A molecular orbital study has been made of the photodimerization of cyclohexene by excited W{sub 10}O{sub 32}{sup 4{minus}}, yielding 3,3{prime}-dicyclohexene to explain the observations of Yamase. The overall process is radical monomer coupling. Radical formation by an adiabatic H transfer from cyclohexene to O{sup {minus}} on the O 2p to W 5d charge transfer photoexcited oxyanion is described. This process is highly activated, just as on metal oxide surfaces, because of the stability which comes when an electron from the CH bond reduces the hole in the oxyanion O 2p band during H abstraction. Calculated H abstraction activation energies for olefinic, {alpha}, and {beta} CH bonds in cyclohexene and for a CH bond in CH{sub 4} are higher, but they are low enough that in the case of CH{sub 4} it can be suggested that dimerization could be looked for in future experiments using photoactivated oxyanions. Based on the calculated electronic structures, it is possible to envision a nonadiabatic electron transfer to O{sup {minus}} during mild thermal collisions between a CH bond and the clusters yielding an organic radical cation followed by proton transfer at a later time. Polar solvents would enhance the probability for this mechanism.

  2. A molecular orbital study of the dihedral angle dependencies of vicinal carbon-carbon coupling constants

    NASA Astrophysics Data System (ADS)

    Severson, Mary L.; Maciel, Gary E.

    Theoretical studies are presented for the conformational dependencies of vicinal 13C? 13C coupling constants within a variety of saturated and unsaturated molecular frameworks. Using the MO approach of Blizzard and Santry ( J. Chem. Phys., 55, 950 (1971); 58, 4714 (1973)) , it is shown that three distinct patterns of dihedral angle vs 3JCCcontact coupling are produced, depending upon the degree of double bonding present within the direct coupling path. By means of calculations that involve modifying the various exchange integrals, two of these coupling patterns are found to depend on ?-? exchange. A rationalization of the origin of these coupling patterns is presented. In all systems studied, the orbital and dipolar contributions to the vicinal coupling constant are calculated to be negligible compared to the Fermi contact mechanism except in conjugated systems; in these cases the magnitude of the dipolar term is highly dependent on the dihedral angle and is approximately one-third of the total 3JCC at dihedral angles of 0 and 180°. The effect of substituents on 3JCC is discussed.

  3. On the room-temperature phase diagram of high pressure hydrogen: an ab initio molecular dynamics perspective and a diffusion Monte Carlo study.

    PubMed

    Chen, Ji; Ren, Xinguo; Li, Xin-Zheng; Alfè, Dario; Wang, Enge

    2014-07-14

    The finite-temperature phase diagram of hydrogen in the region of phase IV and its neighborhood was studied using the ab initio molecular dynamics (MD) and the ab initio path-integral molecular dynamics (PIMD). The electronic structures were analyzed using the density-functional theory (DFT), the random-phase approximation, and the diffusion Monte Carlo (DMC) methods. Taking the state-of-the-art DMC results as benchmark, comparisons of the energy differences between structures generated from the MD and PIMD simulations, with molecular and dissociated hydrogens, respectively, in the weak molecular layers of phase IV, indicate that standard functionals in DFT tend to underestimate the dissociation barrier of the weak molecular layers in this mixed phase. Because of this underestimation, inclusion of the quantum nuclear effects (QNEs) in PIMD using electronic structures generated with these functionals leads to artificially dissociated hydrogen layers in phase IV and an error compensation between the neglect of QNEs and the deficiencies of these functionals in standard ab initio MD simulations exists. This analysis partly rationalizes why earlier ab initio MD simulations complement so well the experimental observations. The temperature and pressure dependencies for the stability of phase IV were also studied in the end and compared with earlier results. PMID:25028021

  4. On the room-temperature phase diagram of high pressure hydrogen: An ab initio molecular dynamics perspective and a diffusion Monte Carlo study

    SciTech Connect

    Chen, Ji; Ren, Xinguo; Li, Xin-Zheng; Alfè, Dario; Wang, Enge

    2014-07-14

    The finite-temperature phase diagram of hydrogen in the region of phase IV and its neighborhood was studied using the ab initio molecular dynamics (MD) and the ab initio path-integral molecular dynamics (PIMD). The electronic structures were analyzed using the density-functional theory (DFT), the random-phase approximation, and the diffusion Monte Carlo (DMC) methods. Taking the state-of-the-art DMC results as benchmark, comparisons of the energy differences between structures generated from the MD and PIMD simulations, with molecular and dissociated hydrogens, respectively, in the weak molecular layers of phase IV, indicate that standard functionals in DFT tend to underestimate the dissociation barrier of the weak molecular layers in this mixed phase. Because of this underestimation, inclusion of the quantum nuclear effects (QNEs) in PIMD using electronic structures generated with these functionals leads to artificially dissociated hydrogen layers in phase IV and an error compensation between the neglect of QNEs and the deficiencies of these functionals in standard ab initio MD simulations exists. This analysis partly rationalizes why earlier ab initio MD simulations complement so well the experimental observations. The temperature and pressure dependencies for the stability of phase IV were also studied in the end and compared with earlier results.

  5. Magnetic phase diagram of a five-orbital Hubbard model in the real-space Hartree-Fock approximation varying the electronic density

    SciTech Connect

    Luo, Qinlong; Dagotto, Elbio R

    2014-01-01

    Usingthereal-spaceHartree-Fockapproximation,themagneticphasediagramofa ve-orbitalHubbardmodelfortheiron-basedsuperconductorsisstudiedvaryingtheelectronicdensitynintherangefrom vetosevenelectronspertransitionmetalatom.TheHubbardinteractionUisalsovaried,ata xedHundcouplingJ/U=0.25.Severalqualitativetrendsandavarietyofcompetingmagneticstatesareobserved.Atn=5,arobustG-typeantiferromagneticinsulatorisfound,inagreementwithexperimentalresultsforBaMn2As2.Asnincreasesawayfrom5,magneticstateswithanincreasingnumberofnearest-neighborsferromagneticlinksbecomeenergeticallystable.Thisincludesthewell-knownC-typeantiferromagneticstateatn=6,theE-phaseknowntoexistinFeTe,andalsoavarietyofnovelstatesnotfoundyetexperimentally,someoftheminvolvingblocksofferromagneticallyorientedspins.Regionsofphaseseparation,asinMnoxides,havealsobeendetected.Comparisontoprevioustheoreticalinvestigationsindicatethatthesequalitativetrendsmaybegenericcharacteristicsofphasediagramsofmulti-orbitalHubbardmodels.

  6. Mixed ab initio quantum mechanics/molecular mechanics methods using frozen orbitals with applications to peptides and proteins

    NASA Astrophysics Data System (ADS)

    Philipp, Dean Michael

    Methodology is discussed for mixed ab initio quantum mechanics/molecular mechanics modeling of systems where the quantum mechanics (QM) and molecular mechanics (MM) regions are within the same molecule. The ab initio QM calculations are at the restricted Hartree-Fock level using the pseudospectral method of the Jaguar program while the MM part is treated with the OPLS force fields implemented in the IMPACT program. The interface between the QM and MM regions, in particular, is elaborated upon, as it is dealt with by ``breaking'' bonds at the boundaries and using Boys-localized orbitals found from model molecules in place of the bonds. These orbitals are kept frozen during QM calculations. The mixed modeling presented here can be used for single point energy calculations and geometry optimizations. Results from tests of the method to find relative conformational energies and geometries of alanine tetrapeptides are presented along with comparisons to pure QM and pure MM calculations.

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

    NASA Astrophysics Data System (ADS)

    Roemelt, Michael

    2015-07-01

    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.

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

    PubMed

    Roemelt, Michael

    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. PMID:26233112

  9. Conformational analysis, spectroscopic study (FT-IR, FT-Raman, UV, 1H and 13C NMR), molecular orbital energy and NLO properties of 5-iodosalicylic acid

    NASA Astrophysics Data System (ADS)

    Karaca, Caglar; Atac, Ahmet; Karabacak, Mehmet

    2015-02-01

    In this study, 5-iodosalicylic acid (5-ISA, C7H5IO3) is structurally characterized by FT-IR, FT-Raman, NMR and UV spectroscopies. There are eight conformers, Cn, n = 1-8 for this molecule therefore the molecular geometry for these eight conformers in the ground state are calculated by using the ab-initio density functional theory (DFT) B3LYP method approach with the aug-cc-pVDZ-PP basis set for iodine and the aug-cc-pVDZ basis set for the other elements. The computational results identified that the most stable conformer of 5-ISA is the C1 form. The vibrational spectra are calculated DFT method invoking the same basis sets and fundamental vibrations are assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method with PQS program. Total density of state (TDOS) and partial density of state (PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis for C1 conformer were calculated using the same method. The energy and oscillator strength are calculated by time-dependent density functional theory (TD-DFT) results complement with the experimental findings. Besides, charge transfer occurring in the molecule between HOMO and LUMO energies, frontier energy gap, molecular electrostatic potential (MEP) are calculated and presented. The NMR chemical shifts (1H and 13C) spectra are recorded and calculated using the gauge independent atomic orbital (GIAO) method. Mulliken atomic charges of the title molecule are also calculated, interpreted and compared with salicylic acid. The optimized bond lengths, bond angles and calculated NMR and UV, vibrational wavenumbers showed the best agreement with the experimental results.

  10. Conformational analysis, spectroscopic study (FT-IR, FT-Raman, UV, 1H and 13C NMR), molecular orbital energy and NLO properties of 5-iodosalicylic acid.

    PubMed

    Karaca, Caglar; Atac, Ahmet; Karabacak, Mehmet

    2015-02-01

    In this study, 5-iodosalicylic acid (5-ISA, C7H5IO3) is structurally characterized by FT-IR, FT-Raman, NMR and UV spectroscopies. There are eight conformers, Cn, n=1-8 for this molecule therefore the molecular geometry for these eight conformers in the ground state are calculated by using the ab-initio density functional theory (DFT) B3LYP method approach with the aug-cc-pVDZ-PP basis set for iodine and the aug-cc-pVDZ basis set for the other elements. The computational results identified that the most stable conformer of 5-ISA is the C1 form. The vibrational spectra are calculated DFT method invoking the same basis sets and fundamental vibrations are assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method with PQS program. Total density of state (TDOS) and partial density of state (PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis for C1 conformer were calculated using the same method. The energy and oscillator strength are calculated by time-dependent density functional theory (TD-DFT) results complement with the experimental findings. Besides, charge transfer occurring in the molecule between HOMO and LUMO energies, frontier energy gap, molecular electrostatic potential (MEP) are calculated and presented. The NMR chemical shifts ((1)H and (13)C) spectra are recorded and calculated using the gauge independent atomic orbital (GIAO) method. Mulliken atomic charges of the title molecule are also calculated, interpreted and compared with salicylic acid. The optimized bond lengths, bond angles and calculated NMR and UV, vibrational wavenumbers showed the best agreement with the experimental results. PMID:25448933

  11. Using Atomic Orbitals and Kinesthetic Learning to Authentically Derive Molecular Stretching Vibrations

    ERIC Educational Resources Information Center

    Bridgeman, Adam J.; Schmidt, Timothy W.; Young, Nigel A.

    2013-01-01

    The stretching modes of ML[subscript "x"] complexes have the same symmetry as the atomic orbitals on M that are used to form its s bonds. In the exercise suggested here, the atomic orbitals are used to derive the form of the stretching modes without the need for formal group theory. The analogy allows students to help understand many…

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

    NASA Astrophysics Data System (ADS)

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

    2014-09-01

    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 (3d5) model systems with well-known electronic structure, viz., atomic Fe3+, 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.

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

    SciTech Connect

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

    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{sup 5}) model systems with well-known electronic structure, viz., atomic Fe{sup 3+}, high-spin [FeCl{sub 6}]{sup 3?} with ligand donor bonding, and low-spin [Fe(CN){sub 6}]{sup 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.

  14. Periodic orbit analysis of molecular vibrational spectra: 1:1 resonant coupled modes

    E-print Network

    the spectroscopy of clumps ,5 bifurcation analysis and catastrophe maps,6 hierarchical tree analysis,7 periodic of the local-to-normal transition, and of resonant bifurcations of periodic orbits. © 1995 American Institute

  15. Molecular-orbital-free algorithm for the excited-state force in time-dependent density functional theory.

    PubMed

    Liu, Jie; Liang, Wan Zhen

    2011-01-28

    Starting from the equation of motion in the density matrix formulation, we reformulate the analytical gradient of the excited-state energy at the time-dependent density functional theory level in the nonorthogonal Gaussian atom-centered orbital (AO) basis. Analogous to the analytical first derivative in molecular-orbital (MO) basis, a Z-vector equation has been derived with respect to the reduced one-electronic density matrix in AO basis, which provides a potential possibility to exploit quantum locality of the density matrix and avoids the matrix transformation between the AO and the MO basis. Numerical tests are finished for the excited-state geometry optimization and adiabatic excitation energy calculation of a series of small molecules. The results demonstrate the computational efficiency and accuracy of the current AO-based energy gradient expression in comparison with the MO-based scheme. PMID:21280694

  16. Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Chen, Mohan; Xia, Junchao; Huang, Chen; Dieterich, Johannes M.; Hung, Linda; Shin, Ilgyou; Carter, Emily A.

    2015-05-01

    Orbital-free density functional theory (OFDFT) is a linear-scaling first-principles quantum mechanics method used to calculate the ground-state energy of a given system. Here we present a new version of PRinceton Orbital-Free Electronic Structure Software (PROFESS) with new features. First, PROFESS 3.0 provides a set of new kinetic energy density functionals (KEDFs) which are designed to model semiconductors or transition metals. Specifically, PROFESS 3.0 includes the Huang-Carter (HC) KEDF [1], a density decomposition method with fixed localized electronic density [2], the Wang-Govind-Carter (WGC) decomposition KEDF [3], and the Enhanced von Weizsäcker (EvW)-WGC KEDF [4]. Other major new functions are included, such as molecular dynamics with different statistical mechanical ensembles and spin-polarized density optimizers.

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

    NASA Technical Reports Server (NTRS)

    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.

  18. Using Molecular Models To Show Steric Clash in Peptides: An Illustration of Two Disallowed Regions in the Ramachandran Diagram

    ERIC Educational Resources Information Center

    Halkides, Christopher J.

    2013-01-01

    In this activity, students manipulate three-dimensional molecular models of the Ala-Ala-Ala tripeptide, where Ala is alanine. They rotate bonds to show that the pairs of dihedral angles phi = 0 degrees, psi = 180 degrees, and phi = 0 degrees, psi = 0 degrees lead to unfavorable interactions among the main chain atoms of the tripeptide. This…

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

    E-print Network

    G. M. Bhuiyan; L. E. González; D. J. González

    2012-10-08

    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.

  20. Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method.

    PubMed

    Nishimoto, Yoshio; Nakata, Hiroya; Fedorov, Dmitri G; Irle, Stephan

    2015-12-17

    The fully analytic gradient is developed for density-functional tight-binding (DFTB) combined with the fragment molecular orbital (FMO) method (FMO-DFTB). The response terms arising from the coupling of the electronic state to the embedding potential are derived, and the gradient accuracy is demonstrated on water clusters and a polypeptide. The radial distribution functions (RDFs) obtained with FMO-DFTB are found to be similar to those from conventional DFTB, while the computational cost is greatly reduced; for 256 water molecules one molecular dynamics (MD) step takes 73.26 and 0.68 s with full DFTB and FMO-DFTB, respectively, showing a speed-up factor of 108. FMO-DFTB/MD is applied to 100 ps MD simulations of liquid hydrogen halides and is found to reproduce experimental RDFs reasonably well. PMID:26623658

  1. Length-dependence of electron transfer coupling matrix in polyene wires: Ab initio molecular orbital theory study

    NASA Astrophysics Data System (ADS)

    Mallick, Govind; Karna, Shashi P.; He, Haiying; Pandey, Ravindra

    The electron transfer (ET) properties of ?-electron conjugated quasi-one-dimensional molecular wires, consisting of polyene, [>C=C<]n (n = 1-11), including ?-carotene, is investigated using ab initio molecular orbital theory within Koopmans theorem (KT) approach. The ET coupling matrix element, VDA, for 1,3-trans-butadiene molecule calculated with the KT approach shows excellent agreement with the corresponding results obtained with two-state model. The calculated values of VDA for the polyene oligomers exhibit exponential decrease in magnitude with increasing length of the wire. However, the decay curve exhibits three different regimes. The magnitude of the decay constant, ?, decreases with the increase in length of the wire. A highly delocalized ?-electron cloud in the polyene chain appears to facilitate retention of the electronic coupling at large separations between the donor and acceptor centers. Publishe

  2. Gradient Architecture as Means of Phase Diagram Manipulation in Copolymers: Accessing Both LCOT and UCOT in High Molecular Weight Styrene/n-Butyl Acrylate Systems

    NASA Astrophysics Data System (ADS)

    Mok, Michelle; Burghardt, Wesley; Ellison, Christopher; Torkelson, John

    2009-03-01

    Traditionally, phase transitions of block copolymers could only be tuned through molecular weight and relative block length. Here, we introduce comonomer sequence design through gradient compositions as a means of further manipulating phase diagram boundaries. In such gradient copolymers, the reduced repulsion between chain segments allows access to phase transitions even at high molecular weights (MW). Rheological and x-ray scattering studies were performed to study the impact of comonomer sequence on phase behavior in styrene/n-butyl acrylate (S/nBA) systems. In S/nBA block copolymers, only upper critical ordering behavior was observed. In contrast, by using a gradient architecture of higher MW we observed both upper and lower ordering transitions similar to those seen in very weakly segregating S/n-butyl methacrylate block copolymers, where such dual ordering transitions were first detected by Russell et al. This is the first study to access a miscibility gap in gradient copolymers. Access to such behavior is very rare in blends and block copolymers, limited to low MW and/or very weakly segregating systems.

  3. Molecular structure, vibrational spectroscopic, hyperpolarizability, natural bond orbital analysis, frontier molecular orbital analysis and thermodynamic properties of 2,3,4,5,6-pentafluorophenylacetic acid

    NASA Astrophysics Data System (ADS)

    Balachandran, V.; Karunakaran, V.

    2014-06-01

    The FT-IR (4000-400 cm-1) and FT-Raman spectra (3500-100 cm-1) of 2,3,4,5,6-pentafluorophenylacetic acid (PAA) have been recorded. Density functional theory calculation with LSDA/6-31+G(d,p) and B3LYP/6-31+G(d,p) basis sets have been used to determine ground state molecular geometries (bond lengths and bond angles), harmonic vibrational frequencies, infrared intensities, Raman intensities and bonding features of the title compound. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The first order hyperpolarizability (?0) and related properties (?, ?0 and ??) of PAA are calculated using B3LYP/6-31+G(d,p) method on the finite-field approach. The calculated first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. The stability of molecule has been analyzed by using NBO analysis. The calculated HOMO and LUMO energies show that charge transfer occurs within this molecule. Mulliken population analysis on atomic charges is also calculated. Thermodynamic properties (heat capacity, enthalpy, Gibb's free energy and entropy) of the title compound at different temperatures were calculated.

  4. Demystifying Introductory Chemistry. Part 2: Bonding and Molecular Geometry Without Orbitals--the Electron Domain Model.

    ERIC Educational Resources Information Center

    Gillespie, Ronald J.; And Others

    1996-01-01

    Presents an alternative approach to bonding and geometry--the electron domain model--which avoids some of the problems with the conventional approach. Discusses difficulties with the orbital model at the introductory level, electron spin and the Pauli exclusion principle, electron pair domains, nonequivalent domains, multiple bonds, and origins…

  5. Molecular orbital (SCF-X?-SW) theory of metal-metal charge transfer processes in minerals

    USGS Publications Warehouse

    Sherman, David M.

    1987-01-01

    Electronic transitions between the Fe-Fe bonding and Fe-Fe antibonding orbitals results in the optically-induced intervalence charge transfer bands observed in the electronic spectra of mixed valence minerals. Such transitions are predicted to be polarized along the metal-metal bond direction, in agreement with experimental observations.

  6. Understanding the On-Off Switching Mechanism in Cationic Tetravalent Group-V-Based Fluoride Molecular Sensors Using Orbital Analysis.

    PubMed

    Usui, Kosuke; Ando, Mikinori; Yokogawa, Daisuke; Irle, Stephan

    2015-12-24

    The precise control of on-off switching is essential to the design of ideal molecular sensors. To understand the switching mechanism theoretically, we selected as representative example a 9-anthryltriphenylstibonium cation, which was reported as a fluoride ion sensor. In this molecule, the first excited singlet state exhibits two minimum geometries, where one of them is emissive and the other one dark. The excited state at the geometry with bright emission is of ?-?* character, whereas it is of ?-?* character at the "dark" geometry. Geometry changes in the excited state were identified by geometry optimization and partial potential energy surface (PES) mapping. We also studied Group V homologues of this molecule. A barrierless relaxation pathway after vertical excitation to the "dark" geometry was found for the Sb-containing compound on the excited-states PES, whereas barriers appear in the case of P and As. Molecular orbital analysis suggests that the ?* orbital of the antimony compound is stabilized along such relaxation and that the excited state changes its nature correspondingly. Our results indicate that the size of the central atom is crucial for the design of fluoride sensors with this ligand framework. PMID:26647787

  7. TES buffer-induced phase separation of aqueous solutions of several water-miscible organic solvents at 298.15 K: Phase diagrams and molecular dynamic simulations

    NASA Astrophysics Data System (ADS)

    Taha, Mohamed; Lee, Ming-Jer

    2013-06-01

    Water and the organic solvents tetrahydrofuran, 1,3-dioxolane, 1,4-dioxane, 1-propanol, 2-propanol, tert-butanol, acetonitrile, or acetone are completely miscible in all proportions at room temperature. Here, we present new buffering-out phase separation systems that the above mentioned organic aqueous solutions can be induced to form two liquid phases in the presence of a biological buffer 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonic acid (TES). The lower liquid phase is rich in water and buffer, and the upper phase is organic rich. This observation has both practical and mechanistic interests. The phase diagrams of these systems were constructed by experimental measurements at ambient conditions. Molecular dynamic (MD) simulations were performed for TES + water + THF system to understand the interactions between TES, water, and organic solvent at molecular level. Several composition-sets for this system, beyond and inside the liquid-liquid phase-splitting region, have been simulated. Interestingly, the MD simulation for compositions inside the phase separation region showed that THF molecules are forced out from the water network to start forming a new liquid phase. The hydrogen-bonds, hydrogen-bonds lifetimes, hydrogen-bond energies, radial distribution functions, coordination numbers, the electrostatic interactions, and the van der Waals interactions between the different pairs have been calculated. Additionally, MD simulations for TES + water + tert-butanol/acetonitrile/acetone phase separation systems were simulated. The results from MD simulations provide an explanation for the buffering-out phenomena observed in [TES + water + organic solvent] systems by a mechanism controlled by the competitive interactions of the buffer and the organic solvent with water. The molecular mechanism reported here is helpful for designing new benign separation materials.

  8. Localized and Spectroscopic Orbitals: Squirrel Ears on Water.

    ERIC Educational Resources Information Center

    Martin, R. Bruce

    1988-01-01

    Reexamines the electronic structure of water considering divergent views. Discusses several aspects of molecular orbital theory using spectroscopic molecular orbitals and localized molecular orbitals. Gives examples for determining lowest energy spectroscopic orbitals. (ML)

  9. Kinetic effects on double hysteresis in spin crossover molecular magnets analyzed with first order reversal curve diagram technique

    SciTech Connect

    Stan, Raluca-Maria; Gaina, Roxana; Enachescu, Cristian E-mail: radu.tanasa@uaic.ro; Stancu, Alexandru; Tanasa, Radu E-mail: radu.tanasa@uaic.ro; Bronisz, Robert

    2015-05-07

    In this paper, we analyze two types of hysteresis in spin crossover molecular magnets compounds in the framework of the First Order Reversal Curve (FORC) method. The switching between the two stable states in these compounds is accompanied by hysteresis phenomena if the intermolecular interactions are higher than a threshold. We have measured the static thermal hysteresis (TH) and the kinetic light induced thermal hysteresis (LITH) major loops and FORCs for the polycrystalline Fe(II) spin crossover compound [Fe{sub 1?x}Zn{sub x}(bbtr){sub 3}](ClO{sub 4}){sub 2} (bbtr?=?1,4-di(1,2,3-triazol-1-yl)butane), either in a pure state (x?=?0) or doped with Zn ions (x?=?0.33) considering different sweeping rates. Here, we use this method not only to infer the domains distribution but also to disentangle between kinetic and static components of the LITH and to estimate the changes in the intermolecular interactions introduced by dopants. We also determined the qualitative relationship between FORC distributions measured for TH and LITH.

  10. Specific interactions between lactose repressor protein and DNA affected by ligand binding: ab initio molecular orbital calculations.

    PubMed

    Ohyama, Tatsuya; Hayakawa, Masato; Nishikawa, Shin; Kurita, Noriyuki

    2011-06-01

    Transcription mechanisms of gene information from DNA to mRNA are essentially controlled by regulatory proteins such as a lactose repressor (LacR) protein and ligand molecules. Biochemical experiments elucidated that a ligand binding to LacR drastically changes the mechanism controlled by LacR, although the effect of ligand binding has not been clarified at atomic and electronic levels. We here investigated the effect of ligand binding on the specific interactions between LacR and operator DNA by the molecular simulations combined with classical molecular mechanics and ab initio fragment molecular orbital methods. The results indicate that the binding of anti-inducer ligand strengthens the interaction between LacR and DNA, which is consistent with the fact that the binding of anti-inducer enhances the repression of gene transcription by LacR. It was also elucidated that hydrating water molecules existing between LacR and DNA contribute to the specific interactions between LacR and DNA. PMID:21328406

  11. Direct observation of collective modes coupled to molecular orbital-driven charge transfer.

    PubMed

    Ishikawa, Tadahiko; Hayes, Stuart A; Keskin, Sercan; Corthey, Gastón; Hada, Masaki; Pichugin, Kostyantyn; Marx, Alexander; Hirscht, Julian; Shionuma, Kenta; Onda, Ken; Okimoto, Yoichi; Koshihara, Shin-ya; Yamamoto, Takashi; Cui, Hengbo; Nomura, Mitsushiro; Oshima, Yugo; Abdel-Jawad, Majed; Kato, Reizo; Miller, R J Dwayne

    2015-12-18

    Correlated electron systems can undergo ultrafast photoinduced phase transitions involving concerted transformations of electronic and lattice structure. Understanding these phenomena requires identifying the key structural modes that couple to the electronic states. We report the ultrafast photoresponse of the molecular crystal Me4P[Pt(dmit)2]2, which exhibits a photoinduced charge transfer similar to transitions between thermally accessible states, and demonstrate how femtosecond electron diffraction can be applied to directly observe the associated molecular motions. Even for such a complex system, the key large-amplitude modes can be identified by eye and involve a dimer expansion and a librational mode. The dynamics are consistent with the time-resolved optical study, revealing how the electronic, molecular, and lattice structures together facilitate ultrafast switching of the state. PMID:26680192

  12. Ab initio molecular orbital studies of low-energy, metastable isomers of the ubiquitous cyclopropenylidene. [in interstellar space

    NASA Technical Reports Server (NTRS)

    Defrees, D. J.; Mclean, A. D.

    1986-01-01

    The discovery of cyclopropenylidene in space suggests that other C3H2 isomers may be present, and a tentative detection of one such isomer, propargylene (HCCCH), has been reported. Ab initio molecular orbital theory has been used to characterize five low-lying, metastable isomers of cyclopropenylidene. Extended calculations including the electron correlation energy, show that the lowest in energy is singlet propadienylidene, followed by propargylene; the singlet and triplet of the latter are too close in energy to allow an assignment of the ground state; triplet propadienylidene is at a significantly higher energy. Rotational frequencies computed to an expected accuracy of + or - 1 -2 percent do not confirm the tentative detection of propargylene in space, although the discrepancy between theory and the observation is not so great as to unequivocally rule out this possibility.

  13. Vibrational investigation, molecular orbital studies and molecular electrostatic potential map analysis on 3-chlorobenzoic acid using hybrid computational calculations.

    PubMed

    Ramalingam, S; Babu, P David Suresh; Periandy, S; Fereyduni, E

    2011-12-15

    The FT-IR and FT-Raman spectra of 3-chlorobenzoic acid (3CBA) are recorded in the liquid state. The fundamental vibrational frequencies, intensity of vibrational bands and the optimized geometrical parameters of the compound are evaluated using HF and DFT (LSDA/B3LYP/B3PW91/MPW1PW91) methods with 6-311+G(d,p) basis set. The theoretical wave numbers are scaled down and compared with the experimental values which showed very good agreement. Comparison of stimulated spectra with the experimental spectra provides important information about the ability of the hybrid computational method to describe the vibrational modes. The HOMO, LUMO, chemical hardness (?), chemical potential (?), electrophilicity values (?) and maximum amount of electronic charge transfer (?N(max)) are calculated. The molecular electrostatic potential (MESP) is calculated and the corresponding graphs are drawn. Some thermodynamic parameters and physico-chemical properties are calculated and discussed. PMID:21993254

  14. Length-dependence of intramolecular electron transfer in ?-bonded rigid molecular rods: an ab initio molecular orbital study

    NASA Astrophysics Data System (ADS)

    Pati, Ranjit; Karna, Shashi P.

    2002-01-01

    The dependence of electron transfer (ET) coupling element, VAB, on the length of rigid-rod-like systems consisting of bicyclo[1.1.1]pentane (BCP), cubane (CUB), and bicyclo[2.2.2]octane (BCO) monomers, has been investigated with the use of ab initio Hartree-Fock (HF) method employing Marcus-Hush two-state (TS) model. The value of VAB decreases exponentially with increase in the number of the cage units of the ?-bonded molecules. The calculated decay constant, ?, shows good agreement with previously reported data. For molecular length?15 Å, the value of VAB becomes negligibly small, suggesting complete suppression of the through bond direct tunneling contribution to ET process.

  15. An energy decomposition analysis for second-order Møller-Plesset perturbation theory based on absolutely localized molecular orbitals

    NASA Astrophysics Data System (ADS)

    Thirman, Jonathan; Head-Gordon, Martin

    2015-08-01

    An energy decomposition analysis (EDA) of intermolecular interactions is proposed for second-order Møller-Plesset perturbation theory (MP2) based on absolutely localized molecular orbitals (ALMOs), as an extension to a previous ALMO-based EDA for self-consistent field methods. It decomposes the canonical MP2 binding energy by dividing the double excitations that contribute to the MP2 wave function into classes based on how the excitations involve different molecules. The MP2 contribution to the binding energy is decomposed into four components: frozen interaction, polarization, charge transfer, and dispersion. Charge transfer is defined by excitations that change the number of electrons on a molecule, dispersion by intermolecular excitations that do not transfer charge, and polarization and frozen interactions by intra-molecular excitations. The final two are separated by evaluations of the frozen, isolated wave functions in the presence of the other molecules, with adjustments for orbital response. Unlike previous EDAs for electron correlation methods, this one includes components for the electrostatics, which is vital as adjustment to the electrostatic behavior of the system is in some cases the dominant effect of the treatment of electron correlation. The proposed EDA is then applied to a variety of different systems to demonstrate that all proposed components behave correctly. This includes systems with one molecule and an external electric perturbation to test the separation between polarization and frozen interactions and various bimolecular systems in the equilibrium range and beyond to test the rest of the EDA. We find that it performs well on these tests. We then apply the EDA to a halogen bonded system to investigate the nature of the halogen bond.

  16. Efficient implementation of the three-dimensional reference interaction site model method in the fragment molecular orbital method

    SciTech Connect

    Yoshida, Norio

    2014-06-07

    The three-dimensional reference interaction site model (3D-RISM) method was efficiently implemented in the fragment molecular orbital (FMO) method. The method is referred to as the FMO/3D-RISM method, and allows us to treat electronic structure of the whole of a macromolecule, such as a protein, as well as the solvent distribution around a solute macromolecule. The formalism of the FMO/3D-RISM method, for the computationally available form and variational expressions, are proposed in detail. A major concern leading to the implementation of the method was decreasing the computational costs involved in calculating the electrostatic potential, because the electrostatic potential is calculated on numerous grid points in three-dimensional real space in the 3D-RISM method. In this article, we propose a procedure for decreasing the computational costs involved in calculating the electrostatic potential in the FMO method framework. The strategy involved in this procedure is to evaluate the electrostatic potential and the solvated Fock matrix in different manners, depending on the distance between the solute and the solvent. The electrostatic potential is evaluated directly in the vicinity of the solute molecule by integrating the molecular orbitals of monomer fragments of the solute molecule, whereas the electrostatic potential is described as the sum of multipole interactions when an analog of the fast multipole method is used. The efficiency of our method was demonstrated by applying it to a water trimer system and three biomolecular systems. The FMO/3D-RISM calculation can be performed within a reasonable computational time, retaining the accuracy of some physical properties.

  17. Comparison of the local structural stabilities of mammalian prion protein (PrP) by fragment molecular orbital calculations

    PubMed Central

    Hasegawa, Koji; Mohri, Shirou; Yokoyama, Takashi

    2013-01-01

    Bovine spongiform encephalopathy (BSE), a member of the prion diseases, is a fatal neurodegenerative disorder suspected to be caused by a malfunction of prion protein (PrP). Although BSE prions have been reported to be transmitted to a wide range of animal species, dogs and hamsters are known to be BSE-resistant animals. Analysis of canine and hamster PrP could elucidate the molecular mechanisms supporting the species barriers to BSE prion transmission. The structural stability of 6 mammalian PrPs, including human, cattle, mouse, hamster, dog and cat, was analyzed. We then evaluated intramolecular interactions in PrP by fragment molecular orbital (FMO) calculations. Despite similar backbone structures, the PrP side-chain orientations differed among the animal species examined. The pair interaction energies between secondary structural elements in the PrPs varied considerably, indicating that the local structural stabilities of PrP varied among the different animal species. Principal component analysis (PCA) demonstrated that different local structural stability exists in bovine PrP compared with the PrP of other animal species examined. The results of the present study suggest that differences in local structural stabilities between canine and bovine PrP link diversity in susceptibility to BSE prion infection. PMID:23232497

  18. Thermochemistry and Thermal Decomposition of the Chlorinated Disilanes (Si2HnCl6-n, n ) 0-6) Studied by ab Initio Molecular Orbital Methods

    E-print Network

    Swihart, Mark T.

    in the molecule. In addition to the expected insertion reactions, direct reaction paths for SiHCl + SiHnCl4-n h Si decomposition reactions of the chlorinated disilanes have been characterized using ab initio molecular orbital techniques. Silylene, chlorosilylene, dichlorosilylene, and hydrogen elimination reactions and their reverse

  19. A New Class of Mixed-Valence Systems with Orbitally Degenerate Organic Redox Centers. Examples Based on Hexa-Rhenium Molecular Prisms

    E-print Network

    Dinolfo, Peter H.

    Based on Hexa-Rhenium Molecular Prisms Peter H. Dinolfo,, Veaceslav Coropceanu,§ Jean-Luc Bre.2 Here, we report the MV properties of two supramolecular com- plexes: triangular prisms of the form by direct overlap of donor and acceptor orbitals.3 Surprisingly, the prisms display significant differences

  20. Synthesis, Structure, and Molecular Orbital Studies of Yttrium, Erbium, and Lutetium Complexes Bearing 2-Pyrazolato Ligands: Development of a New Class of Precursors for

    E-print Network

    Schlegel, H. Bernhard

    Synthesis, Structure, and Molecular Orbital Studies of Yttrium, Erbium, and Lutetium Complexes, Wisconsin 53706 ReceiVed March 23, 1999 Treatment of yttrium metal with bis(pentafluorophenyl)mercury (1 for 120 h afforded tris(3,5-di-tert-butylpyrazolato)bis- (pyridine)yttrium(III) (33%). In an analogous

  1. Exploring the Nature of the H[subscript 2] Bond. 1. Using Spreadsheet Calculations to Examine the Valence Bond and Molecular Orbital Methods

    ERIC Educational Resources Information Center

    Halpern, Arthur M.; Glendening, Eric D.

    2013-01-01

    A three-part project for students in physical chemistry, computational chemistry, or independent study is described in which they explore applications of valence bond (VB) and molecular orbital-configuration interaction (MO-CI) treatments of H[subscript 2]. Using a scientific spreadsheet, students construct potential-energy (PE) curves for several…

  2. 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

    NASA Astrophysics Data System (ADS)

    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.

  3. Development of Prediction Models for the Reactivity of Organic Compounds with Ozone in Aqueous Solution by Quantum Chemical Calculations: The Role of Delocalized and Localized Molecular Orbitals.

    PubMed

    Lee, Minju; Zimmermann-Steffens, Saskia G; Arey, J Samuel; Fenner, Kathrin; von Gunten, Urs

    2015-08-18

    Second-order rate constants (kO3) for the reaction of ozone with micropollutants are essential parameters for the assessment of micropollutant elimination efficiency during ozonation in water and wastewater treatment. Prediction models for kO3 were developed for aromatic compounds, olefins, and amines by quantum chemical molecular orbital calculations employing ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods. The kO3 values for aromatic compounds correlated well with the energy of a delocalized molecular orbital first appearing on an aromatic ring (i.e., the highest occupied molecular orbital (HOMO) or HOMO-n (n ? 0) when the HOMO is not located on the aromatic ring); the number of compounds tested (N) was 112, and the correlation coefficient (R(2)) values were 0.82-1.00. The kO3 values for olefins and amines correlated well with the energy of a localized molecular orbital (i.e., the natural bond orbital (NBO)) energy of the carbon-carbon ? bond of olefins (N = 45, R(2) values of 0.82-0.85) and the NBO energy of the nitrogen lone-pair electrons of amines (N = 59, R(2) values of 0.81-0.83), respectively. Considering the performance of the kO3 prediction model and the computational costs, the HF/6-31G method is recommended for all aromatic groups and olefins investigated herein, whereas the HF/MIDI!, HF/6-31G*, or HF/6-311++G** methods are recommended for amines. Based on their mean absolute errors, the above models could predict kO3 within a factor of 4, on average, relative to the experimentally determined values. Overall, good correlations were also observed (R(2) values of 0.77-0.96) between kO3 predictions by quantum molecular orbital descriptors in this study and by the Hammett (?) and Taft (?*) constants from previously developed quantitative structure-activity relationship (QSAR) models. Hence, the quantum molecular orbital descriptors are an alternative to ? and ?*-values in QSAR applications and can also be utilized to estimate unknown ? or ?*-values. ?. PMID:26121114

  4. Molecular orbital calculations of /sup 13/C-/sup 13/C and /sup 1/H-/sup 1/H nuclear spin-spin coupling constants

    SciTech Connect

    Severson, M.L.

    1984-01-01

    Theoretical studies are presented for the conformational dependencies of vicinal /sup 13/C-/sup 13/C coupling constants within a variety of saturated and unsaturated molecular frameworks. Using the molecular orbital approach of Blizzard and Santry, it is shown that three distinct patterns of dihedral angle versus /sup 3/H/sub CC/sup contract/ coupling are produced, depending upon the degree of double bonding present within the direct coupling path. By means of calculations that involve modifying the various exchange integrals, two of these coupling patterns are found to depend on sigma-..pi.. exchange. A rationalization of the origin of these coupling patterns is presented. In all systems studied, the orbital and dipolar contributions to the vicinal coupling constant are calculated to be negligible compared to the Fermi contact mechanism except in conjugated systems. The FP/INDO molecular orbital method is employed in the investigation of substitutent effects on /sup 1/H-/sup 1/H coupling constants in substituted ethanes, ethylenes, and benzenes. Substituent effects are simulated by varying the (1/2)(I + A) INDO parameters on two different types of pseudoatoms, one essentially a pseudo-hydrogen and the other involving 2s and 2p orbitals on two centers. A review of the theory of nuclear spin-spin coupling is presented.

  5. Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method.

    PubMed

    Otsuka, Takao; Okimoto, Noriaki; Taiji, Makoto

    2015-11-15

    In the field of drug discovery, it is important to accurately predict the binding affinities between target proteins and drug applicant molecules. Many of the computational methods available for evaluating binding affinities have adopted molecular mechanics-based force fields, although they cannot fully describe protein-ligand interactions. A noteworthy computational method in development involves large-scale electronic structure calculations. Fragment molecular orbital (FMO) method, which is one of such large-scale calculation techniques, is applied in this study for calculating the binding energies between proteins and ligands. By testing the effects of specific FMO calculation conditions (including fragmentation size, basis sets, electron correlation, exchange-correlation functionals, and solvation effects) on the binding energies of the FK506-binding protein and 10 ligand complex molecule, we have found that the standard FMO calculation condition, FMO2-MP2/6-31G(d), is suitable for evaluating the protein-ligand interactions. The correlation coefficient between the binding energies calculated with this FMO calculation condition and experimental values is determined to be R?=?0.77. Based on these results, we also propose a practical scheme for predicting binding affinities by combining the FMO method with the quantitative structure-activity relationship (QSAR) model. The results of this combined method can be directly compared with experimental binding affinities. The FMO and QSAR combined scheme shows a higher correlation with experimental data (R?=?0.91). Furthermore, we propose an acceleration scheme for the binding energy calculations using a multilayer FMO method focusing on the protein-ligand interaction distance. Our acceleration scheme, which uses FMO2-HF/STO-3G:MP2/6-31G(d) at Rint ?=?7.0 Å, reduces computational costs, while maintaining accuracy in the evaluation of binding energy. © 2015 Wiley Periodicals, Inc. PMID:26400829

  6. Molecular orbital calculations of proton transfer involving amines as models for the clastic binding of opiates with their receptor

    SciTech Connect

    Bennett, L.K.; Beamer, R.L.

    1986-08-01

    Semi-empirical (CNDO) molecular orbital calculations, based on a previously reported ammonia-amine model system, were performed on an extended series of methyl-, ethyl-, and propylamines as models for the analgesic receptor. Methyl-, dimethyl-, and trimethylamines were chosen to represent the opiate molecules. Interatomic distances were varied within normally expected biological values. The results for the larger systems are similar to more elaborate calculations previously reported using smaller molecules. At internuclear distances of greater than 0.275 nm, the potential energy curves had two minima. At 0.2731 nm, the optimized N-N distance, the depth of the minima in the potential energy curve were not as great. Energy differences as well as population differences suggest deviation from the currently stated clastic binding theories mechanism for the analgesic response of the tertiary amines. The dimethylamine energy profile and population data indicate that the hypothesis of N-demethylated opiate as the active molecule needs further consideration and investigation. Investigation of larger systems is also indicated to develop increasingly realistic models for the analgesic response.

  7. Theoretical investigation on the non-linear optical properties, vibrational spectroscopy and frontier molecular orbital of (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide molecule.

    PubMed

    Xiao-Hong, Li; Hong-Ling, Cui; Rui-Zhou, Zhang; Xian-Zhou, Zhang

    2015-02-25

    The vibrational frequencies of (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide (HB-CA) in the ground state have been calculated using density functional method (B3LYP) with B3LYP/6-311++G(d,p) basis set. The analysis of natural bond orbital was also performed. The IR spectra were obtained and interpreted by means of potential energies distributions (PEDs) using MOLVIB program. In addition, the results show that there exists C-H?O hydrogen bond in the title compound, which is confirmed by the natural bond orbital analysis. The predicted NLO properties show that the title compound is a good candidate as nonlinear optical material. The analysis of frontier molecular orbitals shows that HB-CA has high excitation energies, good stability and high chemical hardness. The analysis of MEP map shows the negative and the positive potential sites. PMID:25228040

  8. Theoretical investigation on the non-linear optical properties, vibrational spectroscopy and frontier molecular orbital of (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide molecule

    NASA Astrophysics Data System (ADS)

    Xiao-Hong, Li; Hong-Ling, Cui; Rui-Zhou, Zhang; Xian-Zhou, Zhang

    2015-02-01

    The vibrational frequencies of (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide (HB-CA) in the ground state have been calculated using density functional method (B3LYP) with B3LYP/6-311++G(d,p) basis set. The analysis of natural bond orbital was also performed. The IR spectra were obtained and interpreted by means of potential energies distributions (PEDs) using MOLVIB program. In addition, the results show that there exists Csbnd H⋯O hydrogen bond in the title compound, which is confirmed by the natural bond orbital analysis. The predicted NLO properties show that the title compound is a good candidate as nonlinear optical material. The analysis of frontier molecular orbitals shows that HB-CA has high excitation energies, good stability and high chemical hardness. The analysis of MEP map shows the negative and the positive potential sites.

  9. Stimulated Radiative Molecular Association in the Early Solar System. II. Orbital Radii of the Planets and Other Satellites of the Sun

    E-print Network

    Lombardi, James C

    2015-01-01

    In a previous investigation, the orbital radii of regular satellites of Uranus, Jupiter, Neptune, and Saturn are shown to be directly related to photon energies in the spectra of atomic and molecular hydrogen. To explain these observations a model was developed involving stimulated radiative molecular association (SRMA) reactions among photons and atoms in the protosatellite disks of the planets. In the present investigation, the previously developed model is applied to the planets and important satellites of the Sun. A key component of the model involves resonance associated with SRMA. Through this resonance, thermal energy is extracted from the protosun's protoplanetary disk at specific distances from the protosun wherever there is a match between the local thermal energy of the disk and the energy of photons impinging on the disk. Orbital radii of the planets and satellites are related to photon energies ($E_P$ values) in the spectrum of atomic hydrogen. An expression determined previously is used to relat...

  10. A molecular orbital study of a model of the Mg2+ coordination complex of the self splicing reaction of ribosomal RNA

    NASA Technical Reports Server (NTRS)

    McCourt, M.; Shibata, M.; McIver, J. W.; Rein, R.

    1988-01-01

    Recent discoveries have established the fact that RNA is capable of acting as an enzyme. In this study two different types of molecular orbital calculations, INDO and ab initio, were used in an attempt to assess the structural/functional role of the Mg2+ hydrated complex in ribozyme reactions. Preliminary studies indicate that the reaction is multistep and that the Mg2+ complex exerts a stabilizing effect on the intermediate or midpoint of the reaction.

  11. Phase diagram of MgO from density-functional theory and molecular-dynamics simulations Alejandro Strachan, Tahir C agin, and William A. Goddard III

    E-print Network

    Çagin, Tahir

    , there remain significant questions about its phase diagram. Most notably the pressure at which the B1 sodium chloride, six coordinated structure transforms to the B2 cesium chloride, eight coordinated structure short times ns the cell might not attain the equilibrium density of defects in solid phase. Both effects

  12. On the separability of the extended molecule: Constructing the best localized molecular orbitals for an organic molecule bridging two model electrodes

    SciTech Connect

    Moreira, Rodrigo A.; Melo, Celso P. de

    2014-09-28

    Based on a quantum chemical valence formalism that allows the rigorous construction of best-localized molecular orbitals on specific parts of an extended system, we examined the separability of individual components of model systems relevant to the description of electron transport in molecular devices. We started by examining how to construct the maximally localized electronic density at the tip of a realistic model of a gold electrode. By varying the number of gold atoms included in the local region where to project the total electronic density, we quantitatively assess how many molecular orbitals are entirely localized in that region. We then considered a 1,4-benzene-di-thiol molecule connected to two model gold electrodes and examined how to localize the electronic density of the total system in the extended molecule, a fractional entity comprising the organic molecule plus an increasing number of the closest metal atoms. We were able to identify in a rigorous manner the existence of three physically different electronic populations, each one corresponding to a distinct set of molecular orbitals. First, there are those entirely localized in the extended molecule, then there is a second group of those completely distributed in the gold atoms external to that region, and, finally, there are those delocalized over the entire system. This latter group can be associated to the shared electronic population between the extended molecule and the rest of the system. We suggest that the treatment here presented could be useful in the theoretical analysis of the electronic transport in nanodevices whenever the use of localized molecular states are required by the physics of the specific problem, such as in cases of weak coupling and super-exchange limits.

  13. Curvature in orbital dynamics

    NASA Astrophysics Data System (ADS)

    Nauenberg, Michael

    2005-04-01

    The physical basis and the geometrical significance of the equation for the orbit of a particle moving under the action of external forces is exhibited by deriving this equation in a coordinate-independent representation in terms of the radius of curvature of the orbit. Although this formulation appeared in Newton's Principia, it has been ignored in contemporary classical mechanics textbooks. For small eccentricities, the orbit equation is used to obtain approximate solutions that illustrate the role of curvature. It is shown that this approach leads to a simple graphical method for determining the orbits for central forces. This method is similar to one attributed to Newton, who applied it to a constant central force, and sent a diagram of the orbit to Hooke in 1679. The result is compared to the corresponding orbit of a ball revolving inside an inverted cone which Hooke described in his response to Newton.

  14. Effect of Intermolecular Hydrogen Bonding on the Nuclear Quadrupole Interaction in Imidazole and its Derivatives as Studied by ab initio Molecular Orbital Calculations

    NASA Astrophysics Data System (ADS)

    Nakamura, Nobuo; Masui, Hirotsugo; Ueda, Takahiro

    2000-02-01

    Ab initio Hartree-Fock molecular orbital calculations were applied to the crystalline imidazole and its derivatives in order to examine systematically the effect of possible N-H---N type hydrogen bond-ing on the nuclear quadrupole interaction parameters in these materials. The nitrogen quadrupole coupling constant (QCC) and the asymmetry parameter (?) of the electric field gradient (EFG) were found to depend strongly on the size of the molecular clusters, from single molecule, to dimer, trimer and to the infinite molecular chain, i.e., crystalline state, implying that the intermolecular N-H -N hydrogen bond affects significantly the electronic structure of imidazole molecule. A certain correla-tion between the QCC of 14N and the N-H bond distance R was also found and interpreted on the basis of the molecular orbital theory. However, we found that the value of the calculated EFG at the hy-drogen position of the N-H group, or the corresponding QCC value of 2 H, increases drastically as R-3 when R is shorter than about 0.1 nm, due probably to the inapplicability of the Gaussian basis sets to the very short chemical bond as revealed in the actual imidazole derivatives. We suggested that the ob-served N-H distances in imidazole derivatives should be re-examined.

  15. Oxygen Radical Scavenger Activity, EPR, NMR, Molecular Mechanics and Extended-Hückel Molecular Orbital Investigation of the Bis(Piroxicam)Copper(II) Complex

    PubMed Central

    Pogni, Rebecca; Basosi, Riccardo; Donati, Alessandro; Rossi, Claudio; Sabadini, Luciano; Rollo, Libertario; Lorenzini, Sauro; Gelli, Renata; Marcolongo, Roberto

    1995-01-01

    The oxygen radical scavenger activity (ORSA) of [CuII(Pir)2] (HPir = Piroxicam = 4-hydroxy -2- methyl -N-2- pyridyl -2H- 1,2-benzothiazine -3- carboxamide 1,1-dioxide) was determined by chemiluminescence of samples obtained by mixing human neutrophils (from healthy subjects) and [CuII(Pir)2(DMF)2] (DMF = N,N -dimethylformammide) in DMSO/GLY/PBS (2:1:2, v/v) solution (DMSO = dimethylsulfoxide, GLY = 1,2,3-propantriol, PBS = Dulbecco’s buffer salt solution). The ratio of the residual radicals, for the HPir (1.02·10?4M) and [CuII(Pir)2(DMF)2] (1.08·10?5M)/HPir (8.01·10??5M) systems was higher than 12 (not stimulated) [excess of piroxicam was added (Cu/Pir molar ratio ?1:10) in order to have most of the metal complexed as bischelate]. In contrast, the ratio of residual radicals for the CuCl2 (1.00·10?5M) and [CuII(Pir)2(DMF)2] (1.08·10?5M)/Hpir (8.01·10?5M)system was 5. The [CuII(Pir)2] compound is therefore a stronger radical scavenger than either HPir or CuCl2. A molecular mechanics (MM) analysis of the gas phase structures of neutral HPir, its zwitterionic (HPir+-) and anionic (Pir-) forms, and some CuII-piroxicam complexes based on X-ray structures allowed calculation of force constants. The most stable structure for HPir has a ZZZ conformation similar to that found in the CuII (and CdII complexes) in the solid state as well as in the gas phase. The structure is stabilized by a strong H bond which involves the N(amide)-H and O(enolic) groups. The MM simulation for the [CuII(Pir)2(DMF)2] complex showed that two high repulsive intramolecular contacts exist between a pyridyl hydrogen atom of one Pir- molecule with the O donor of the other ligand. These interactions activate a transition toward a pseudo-tetrahedral geometry, in the case the apical ligands are removed. On refluxing a suspension of [CuII(Pir)2(DMF)2] in acetone a brown microcystalline solid with the Cu(Pir)2·0.5DMF stoichiometry was in fact prepared. 13C spin-lattice relaxation rates of neutral, zwitterionic and anionic piroxicam, in DMSO solution are explained by the thermal equilibrium between the three most stable structures of the three forms, thus confirming the high quality of the force field. The EPR spectrum of [CuII(Pir)2(DMF)2] (DMSO/GLY, 2:1, v/v, 298 and 110 K) agrees with a N2O2+O2 pseudo-octahedral coordination geometry. The EPR spectrum of [CuII(Pir)2·0.5DMF agrees with a pseudo-tetrahedral coordination geometry. The parameters extracted from the room temperature spectra of the solution phases are in agreement with the data reported for powder and frozen solutions. The extended-Hückel calculations on minimum energy structures of [CuII(Pir)2(DMF)2] and [CuII(Pir)2] (square planar) revealed that the HOMOs have a relevant character of dx2?y2. On the other hand the HOMO of a computer generated structure for [CuII(Pir)2] (pseudo-tetrahedral) has a relevant character of dxy atomic orbital. A dxy orbital is better suited to allow a d?-p? interaction to the O2- anion. Therefore this work shows that the anti-inflammatory activity of piroxicam could be due in part to the formation of [CuII(Pir)2] chelates, which can exert a SOD-like activity. PMID:18472745

  16. Formation of Molecular-Orbital Bands in a Twisted Hubbard Tube: Implications for Unconventional Superconductivity in K2Cr3As3

    NASA Astrophysics Data System (ADS)

    Zhong, Hanting; Feng, Xiao-Yong; Chen, Hua; Dai, Jianhui

    2015-11-01

    We study a twisted Hubbard tube modeling the [CrAs ]? structure of quasi-one-dimensional superconductors A2Cr3 As3 (A =K , Rb, Cs). The molecular-orbital bands emerging from the quasi-degenerate atomic orbitals are exactly solved. An effective Hamiltonian is derived for a region where three partially filled bands intersect the Fermi energy. The deduced local interactions among these active bands show a significant reduction compared to the original atomic interactions. The resulting three-channel Luttinger liquid shows various interaction-induced instabilities including two kinds of spin-triplet superconducting instabilities due to gapless spin excitations, with one of them being superseded by the spin-density-wave phase in the intermediate Hund's coupling regime. The implications of these results for the alkali chromium arsenides are discussed.

  17. Learning with Diagrams.

    ERIC Educational Resources Information Center

    Henderson, Garry

    1999-01-01

    Argues that diagram interpretation is largely text-dependent and is also dependent upon the use of particular diagram-processing skills which may be very difficult to develop. Discusses some interpretation difficulties and advances strategies to help teachers make more effective use of diagrams. (Contains 20 references.) (Author/WRM)

  18. Phase Equilibria Diagrams Database

    National Institute of Standards and Technology Data Gateway

    SRD 31 NIST/ACerS Phase Equilibria Diagrams Database (PC database for purchase)   The Phase Equilibria Diagrams Database contains commentaries and more than 21,000 diagrams for non-organic systems, including those published in all 21 hard-copy volumes produced as part of the ACerS-NIST Phase Equilibria Diagrams Program (formerly titled Phase Diagrams for Ceramists): Volumes I through XIV (blue books); Annuals 91, 92, 93; High Tc Superconductors I & II; Zirconium & Zirconia Systems; and Electronic Ceramics I. Materials covered include oxides as well as non-oxide systems such as chalcogenides and pnictides, phosphates, salt systems, and mixed systems of these classes.

  19. Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems

    NASA Astrophysics Data System (ADS)

    Nakata, Hiroya; Fedorov, Dmitri G.; Yokojima, Satoshi; Kitaura, Kazuo; Sakurai, Minoru; Nakamura, Shinichiro

    2014-04-01

    We extended the fragment molecular orbital (FMO) method interfaced with density functional theory (DFT) into spin unrestricted formalism (UDFT) and developed energy gradients for the ground state and single point excited state energies based on time-dependent DFT. The accuracy of FMO is evaluated in comparison to the full calculations without fragmentation. Electronic excitations in solvated organic radicals and in the blue copper protein, plastocyanin (PDB code: 1BXV), are reported. The contributions of solvent molecules to the electronic excitations are analyzed in terms of the fragment polarization and quantum effects such as interfragment charge transfer.

  20. Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems

    SciTech Connect

    Nakata, Hiroya; RIKEN, Research Cluster for Innovation, Nakamura Lab, 2-1 Hirosawa, Wako, Saitama 351-0198 ; Fedorov, Dmitri G.; Yokojima, Satoshi; Tokyo University of Pharmacy and Life Sciences, 1423-1 Horinouchi, Hachioji-shi, Tokyo 192-0392 ; Kitaura, Kazuo; Sakurai, Minoru; Nakamura, Shinichiro

    2014-04-14

    We extended the fragment molecular orbital (FMO) method interfaced with density functional theory (DFT) into spin unrestricted formalism (UDFT) and developed energy gradients for the ground state and single point excited state energies based on time-dependent DFT. The accuracy of FMO is evaluated in comparison to the full calculations without fragmentation. Electronic excitations in solvated organic radicals and in the blue copper protein, plastocyanin (PDB code: 1BXV), are reported. The contributions of solvent molecules to the electronic excitations are analyzed in terms of the fragment polarization and quantum effects such as interfragment charge transfer.

  1. Analysis of Bonding Patterns in the Valence Isoelectronic series O-3, S-3, SO2 and OS2 in Terms of Oriented Quasi-Atomic Molecular Orbitals

    SciTech Connect

    Glezakou, Vassiliki Alexandra; Elbert, Stephen T.; Xantheas, Sotiris S.; Ruedenberg, Klaus

    2010-08-26

    A novel analysis of the chemical bonding pattern in the valence isoelectronic series of triatomic molecules O3, S3, SO2 and OS2 is reported. The analysis is based on examining the bond order matrix elements between the Oriented Localized Molecular Orbitals (OLMOs) that are localized on the three individual left (L), center (C) and right (R) atoms. The analysis indicates that there is a (L-C) and (C-R) ?-bonding interaction and a (L-R) ??antibonding interaction. This finding supports the previously proposed "partial biradical" interpretation of these triatomic systems, which had recently been challenged.

  2. Ab initio molecular orbital calculations of molten salt vapor complexes using Gaussian-2 theory: LiAlF{sub 4} and NaAlF{sub 4}

    SciTech Connect

    Curtiss, L.A.

    1993-04-01

    The structures and energies of the molten salt vapor complexes LiAlF{sub 4} and NaAlF{sub 4} are studied using new high level ab initio molecular orbital methods. The structures are determined using Moller-Plesset perturbation theory to second-order and the total energies are determined using a recently introduced modification of Gaussian-2 (G2) theory. The total energies are used to determine relative energies of the corner-, edge-, and face-bridged structures and accurate reaction energies. The results are compared to previous theoretical and experimental studies.

  3. Ab initio molecular orbital calculations of molten salt vapor complexes using Gaussian-2 theory: LiAlF[sub 4] and NaAlF[sub 4

    SciTech Connect

    Curtiss, L.A.

    1993-01-01

    The structures and energies of the molten salt vapor complexes LiAlF[sub 4] and NaAlF[sub 4] are studied using new high level ab initio molecular orbital methods. The structures are determined using Moller-Plesset perturbation theory to second-order and the total energies are determined using a recently introduced modification of Gaussian-2 (G2) theory. The total energies are used to determine relative energies of the corner-, edge-, and face-bridged structures and accurate reaction energies. The results are compared to previous theoretical and experimental studies.

  4. Oxygen Radical Scavenger Activity, EPR, NMR, Molecular Mechanics and Extended-Hückel Molecular Orbital Investigation of the Bis(Piroxicam)Copper(II) Complex.

    PubMed

    Cini, R; Pogni, R; Basosi, R; Donati, A; Rossi, C; Sabadini, L; Rollo, L; Lorenzini, S; Gelli, R; Marcolongo, R

    1995-01-01

    The oxygen radical scavenger activity (ORSA) of [Cu(II)(Pir)(2)] (HPir = Piroxicam = 4-hydroxy -2- methyl -N-2- pyridyl -2H- 1,2-benzothiazine -3- carboxamide 1,1-dioxide) was determined by chemiluminescence of samples obtained by mixing human neutrophils (from healthy subjects) and [Cu(II)(Pir)(2)(DMF)(2)] (DMF = N,N -dimethylformammide) in DMSO/GLY/PBS (2:1:2, v/v) solution (DMSO = dimethylsulfoxide, GLY = 1,2,3-propantriol, PBS = Dulbecco's buffer salt solution). The ratio of the residual radicals, for the HPir (1.02.10(-4)M) and [Cu(II)(Pir)(2)(DMF)(2)] (1.08.10(-5)M)/HPir (8.01.10-(-5)M) systems was higher than 12 (not stimulated) [excess of piroxicam was added (Cu/Pir molar ratio approximately 1:10) in order to have most of the metal complexed as bischelate]. In contrast, the ratio of residual radicals for the CuCl(2) (1.00.10(-5)M) and [Cu(II)(Pir)(2)(DMF)(2)] (1.08.10(-5)M)/Hpir (8.01.10(-5)M)system was 5. The [Cu(II)(Pir)(2)] compound is therefore a stronger radical scavenger than either HPir or CuCl(2). A molecular mechanics (MM) analysis of the gas phase structures of neutral HPir, its zwitterionic (HPir(+-)) and anionic (Pir(-)) forms, and some Cu(II)-piroxicam complexes based on X-ray structures allowed calculation of force constants. The most stable structure for HPir has a ZZZ conformation similar to that found in the Cu(II) (and Cd(II) complexes) in the solid state as well as in the gas phase. The structure is stabilized by a strong H bond which involves the N(amide)-H and O(enolic) groups. The MM simulation for the [Cu(II)(Pir)(2)(DMF)(2)] complex showed that two high repulsive intramolecular contacts exist between a pyridyl hydrogen atom of one Pir(-) molecule with the O donor of the other ligand. These interactions activate a transition toward a pseudo-tetrahedral geometry, in the case the apical ligands are removed. On refluxing a suspension of [Cu(II)(Pir)(2)(DMF)(2)] in acetone a brown microcystalline solid with the Cu(Pir)(2).0.5DMF stoichiometry was in fact prepared. (13)C spin-lattice relaxation rates of neutral, zwitterionic and anionic piroxicam, in DMSO solution are explained by the thermal equilibrium between the three most stable structures of the three forms, thus confirming the high quality of the force field. The EPR spectrum of [Cu(II)(Pir)(2)(DMF)(2)] (DMSO/GLY, 2:1, v/v, 298 and 110 K) agrees with a N2O2+O2 pseudo-octahedral coordination geometry. The EPR spectrum of [Cu(II)(Pir)(2).0.5DMF agrees with a pseudo-tetrahedral coordination geometry. The parameters extracted from the room temperature spectra of the solution phases are in agreement with the data reported for powder and frozen solutions. The extended-Hückel calculations on minimum energy structures of [Cu(II)(Pir)(2)(DMF)(2)] and [Cu(II)(Pir)(2)] (square planar) revealed that the HOMOs have a relevant character of d(x) (2)-y(2). On the other hand the HOMO of a computer generated structure for [Cu(II)(Pir)(2)] (pseudo-tetrahedral) has a relevant character of d(xy) atomic orbital. A d(xy) orbital is better suited to allow a dpi-ppi interaction to the O(2) (-) anion. Therefore this work shows that the anti-inflammatory activity of piroxicam could be due in part to the formation of [Cu(II)(Pir)(2)] chelates, which can exert a SOD-like activity. PMID:18472745

  5. Interaction analysis of HIV-1 antibody 2G12 and Man9GlcNAc2 ligand: Theoretical calculations by fragment molecular orbital and MD methods

    NASA Astrophysics Data System (ADS)

    Koyama, Yuka; Ueno-Noto, Kaori; Takano, Keiko

    2013-07-01

    In HIV-1 infection, human antibody 2G12 is capable of recognizing the high-mannose glycans on the HIV-1 surface glycoprotein, gp120. To investigate the ligand binding mechanisms of antibody 2G12 with glycans aiming for the contribution to the medications, we carried out classical molecular dynamics (MD) simulations and ab initio fragment molecular orbital (FMO) calculations on the antibody 2G12 complex with its high-mannose ligand. We found that Mannose D1 of the ligand had the largest binding affinity with the antibody, which was well consistent with experimental reports. Furthermore, significant roles of Mannose 4 and 4? in the ligand binding were theoretically indicated.

  6. Mass Transport Properties of LiD-U Mixtures from Orbital Free Molecular Dynamics Simulations and a Pressure-Matching Mixing Rule

    SciTech Connect

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

    2012-05-31

    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){sub x}U{sub (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, {rho}, 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{sub B}T/V + P{sub e}, is the sum of the ideal gas pressure of the ions plus the electron pressure. The mass self-diffusion coefficient for species {alpha}, D{sub {alpha}}, the mutual diffusion coefficient for species {alpha} and {beta}, D{alpha}{beta}, and the shear viscosity, {eta}, 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.

  7. Energetic studies and phase diagram of thioxanthene.

    PubMed

    Freitas, Vera L S; Monte, Manuel J S; Santos, Luís M N B F; Gomes, José R B; Ribeiro da Silva, Maria D M C

    2009-11-19

    The molecular stability of thioxanthene, a key species from which very important compounds with industrial relevance are derived, has been studied by a combination of several experimental techniques and computational approaches. The standard (p degrees = 0.1 MPa) molar enthalpy of formation of crystalline thioxanthene (117.4 +/- 4.1 kJ x mol(-1)) was determined from the experimental standard molar energy of combustion, in oxygen, measured by rotating-bomb combustion calorimetry at T = 298.15 K. The enthalpy of sublimation was determined by a direct method, using the vacuum drop microcalorimetric technique, and also by an indirect method, using a static apparatus, where the vapor pressures at different temperatures were measured. The latter technique was used for both crystalline and undercooled liquid samples, and the phase diagram of thioxanthene near the triple point was obtained (triple point coordinates T = 402.71 K and p = 144.7 Pa). From the two methods, a mean value for the standard (p degrees = 0.1 MPa) molar enthalpy of sublimation, at T = 298.15 K (101.3 +/- 0.8 kJ x mol(-1)), was derived. From the latter value and from the enthalpy of formation of the solid, the standard (p degrees = 0.1 MPa) enthalpy of formation of gaseous thioxanthene was calculated as 218.7 +/- 4.2 kJ x mol(-1). Standard ab initio molecular orbital calculations were performed using the G3(MP2)//B3LYP composite procedure and several homodesmotic reactions in order to derive the standard molar enthalpy of formation of thioxanthene. The ab initio results are in excellent agreement with the experimental data. PMID:19821598

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

    ERIC Educational Resources Information Center

    Magnasco, Valerio

    2008-01-01

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

  9. Molecular Identification of Rhizomucor pusillus as a Cause of Sinus-Orbital Zygomycosis in a Patient with Acute Myelogenous Leukemia

    PubMed Central

    Iwen, Peter C.; Freifeld, Alison G.; Sigler, Lynne; Tarantolo, Stefano R.

    2005-01-01

    Sinus-orbital zygomycosis caused by Rhizomucor pusillus in a patient with acute myelogenous leukemia is described. Identification was achieved by sequencing of the internal transcribed spacer (ITS) regions of the rRNA gene and by expression of zygospores in mating. This report highlights the value of ITS sequencing as a diagnostic tool for the identification of R. pusillus and expands the understanding of infection types caused by this zygomycete. PMID:16272531

  10. Hertzsprung-Russell Diagram

    NASA Astrophysics Data System (ADS)

    Chiosi, C.; Murdin, P.

    2000-11-01

    The Hertzsprung-Russell diagram (HR-diagram), pioneered independently by EJNAR HERTZSPRUNG and HENRY NORRIS RUSSELL, is a plot of the star luminosity versus the surface temperature. It stems from the basic relation for an object emitting thermal radiation as a black body: ...

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

    USGS Publications Warehouse

    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. 

  12. Predicting the UV-vis spectra of Tetraarylcyclopentadienones: Using DFT molecular orbital energies to model electronic transitions of organic materials.

    PubMed

    Potter, Robert G; Hughes, Thomas S

    2008-04-18

    Tetraphenylcyclopentadienone, due to its intrinsically low HOMO-LUMO gap, has been suggested as a valuable repeat unit in conducting polymers for nanoscale electronics. The HOMO and LUMO of tetraphenylcyclopentadienone appear to be associated with the relevant pi orbitals of unsubstituted cyclopentadienone. Using previously developed carbonylative coupling reactions, a series of tetraarylcyclopentadienones was synthesized, accessing a range of substituents not previously available. The UV-vis spectra of these molecules were compared to their calculated wave functions and predicted transitions. A quantitative structure-activity relationship was discovered that may greatly simplify prediction of band gaps for oligomers and polymers built from these tetraarylcyclopentadienones. PMID:18363406

  13. Using simple molecular orbital calculations to predict disease: fast DFT methods applied to enzymes implicated in PKU, Parkinson's disease and Obsessive Compulsive Disorder

    NASA Astrophysics Data System (ADS)

    Hofto, Laura; Hofto, Meghan; Cross, Jessica; Cafiero, Mauricio

    2007-09-01

    Many diseases can be traced to point mutations in the DNA coding for specific enzymes. These point mutations result in the change of one amino acid residue in the enzyme. We have developed a model using simple molecular orbital calculations which can be used to quantitatively determine the change in interaction between the enzyme's active site and necessary ligands upon mutation. We have applied this model to three hydroxylase proteins: phenylalanine hydroxylase, tyrosine hydroxylase, and tryptophan hydroxylase, and we have obtained excellent correlation between our results and observed disease symptoms. Furthermore, we are able to use this agreement as a baseline to screen other mutations which may also cause onset of disease symptoms. Our focus is on systems where the binding is due largely to dispersion, which is much more difficult to model inexpensively than pure electrostatic interactions. Our calculations are run in parallel on a sixteen processor cluster of 64-bit Athlon processors.

  14. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions

    NASA Astrophysics Data System (ADS)

    Iyengar, Srinivasan S.; Schlegel, H. Bernhard; Millam, John M.; Voth, Gregory A.; Scuseria, Gustavo E.; Frisch, Michael J.

    2001-12-01

    A generalization is presented here for a newly developed approach to ab initio molecular dynamics, where the density matrix is propagated with Gaussian orbitals. Including a tensorial fictitious mass facilitates the use of larger time steps for the dynamics process. A rigorous analysis of energy conservation is presented and used to control the deviation of the fictitious dynamics trajectory from the corresponding Born-Oppenheimer dynamics trajectory. These generalizations are tested for the case of the Cl-(H2O)25 cluster. It is found that, even with hydrogen atoms present in the system, no thermostats are necessary to control the exchange of energy between the nuclear and the fictitious electronic degrees of freedom.

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

    NASA Astrophysics Data System (ADS)

    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 (?D) and the first hyperpolarizability (?tot) 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).

  16. Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TD-DFT calculations and biological activity analysis of antioxidant drug 7-hydroxycoumarin

    NASA Astrophysics Data System (ADS)

    Sebastian, S.; Sylvestre, S.; Jayarajan, D.; Amalanathan, M.; Oudayakumar, K.; Gnanapoongothai, T.; Jayavarthanan, T.

    2013-01-01

    In this work, we report harmonic vibrational frequencies, molecular structure, NBO and HOMO, LUMO analysis of Umbelliferone also known as 7-hydroxycoumarin (7HC). The optimized geometric bond lengths and bond angles obtained by computation (monomer and dimmer) shows good agreement with experimental XRD data. Harmonic frequencies of 7HC were determined and analyzed by DFT utilizing 6-311+G(d,p) as basis set. The assignments of the vibrational spectra have been carried out with the help of Normal Coordinate Analysis (NCA) following the Scaled Quantum Mechanical Force Field Methodology (SQMFF). The change in electron density (ED) in the ?* and ?* antibonding orbitals and stabilization energies E(2) have been calculated by Natural Bond Orbital (NBO) analysis to give clear evidence of stabilization originating in the hyperconjugation of hydrogen-bonded interaction. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincides with the experimental spectra. Microbial activity of studied compounds was tested against Staphylococcus aureus, Streptococcus pyogenes, Bacillus subtilis, Escherichia coli, Psuedomonas aeruginosa, Klebsiella pneumoniae, Proteus mirabilis, Shigella flexneri, Salmonella typhi and Enterococcus faecalis.

  17. Development of a Silicon Carbide Molecular Beam Nozzle for Simulation Planetary Flybys and Low-Earth Orbit

    NASA Technical Reports Server (NTRS)

    Patrick, E. L.; Earle, G. D.; Kasprzak, W. T.; Mahaffy, Paul R.

    2008-01-01

    From commercial origins as a molybdenum molecular beam nozzle, a ceramic nozzle of silicon carbide (SiC) was developed for space environment simulation. The nozzle is mechanically stable under extreme conditions of temperature and pressure. A heated, continuous, supersonically-expanded hydrogen beam with a 1% argon seed produced an argon beam component of nearly 4 km/s, with an argon flux exceeding 1x1014 /cm2.s. This nozzle was part of a molecular beam machine used in the Atmospheric Experiments Branch at NASA Goddard Space Flight Center to characterize the performance of the University of Texas at Dallas Ram Wind Sensor (RWS) aboard the Air Force Communications/Navigation Outage Forecasting System (C/NOFS) launched in the Spring of 2008.

  18. Gradient of molecular Hartree–Fock–Bogoliubov energy with a linear combination of atomic orbital quasiparticle wave functions

    SciTech Connect

    Kobayashi, Masato

    2014-02-28

    The analytical gradient for the atomic-orbital-based Hartree–Fock–Bogoliubov (HFB) energy functional, the modified form of which was proposed by Staroverov and Scuseria to account for the static electron correlation [J. Chem. Phys. 117, 11107 (2002)], is derived. Interestingly, the Pulay force for the HFB energy is expressed with the same formula as that for the Hartree–Fock method. The efficiency of the present HFB energy gradient is demonstrated in the geometry optimizations of conjugated and biradical systems. The geometries optimized by using the HFB method with the appropriate factor ?, which controls the degree of static correlation included, are found to show good agreement with those obtained by using a complete active-space self-consistent field method, although they are significantly dependent on ?.

  19. Square Source Type Diagram

    NASA Astrophysics Data System (ADS)

    Aso, N.; Ohta, K.; Ide, S.

    2014-12-01

    Deformation in a small volume of earth interior is expressed by a symmetric moment tensor located on a point source. The tensor contains information of characteristic directions, source amplitude, and source types such as isotropic, double-couple, or compensated-linear-vector-dipole (CLVD). Although we often assume a double couple as the source type of an earthquake, significant non-double-couple component including isotropic component is often reported for induced earthquakes and volcanic earthquakes. For discussions on source types including double-couple and non-double-couple components, it is helpful to display them using some visual diagrams. Since the information of source type has two degrees of freedom, it can be displayed onto a two-dimensional flat plane. Although the diagram developed by Hudson et al. [1989] is popular, the trace corresponding to the mechanism combined by two mechanisms is not always a smooth line. To overcome this problem, Chapman and Leaney [2012] developed a new diagram. This diagram has an advantage that a straight line passing through the center corresponds to the mechanism obtained by a combination of an arbitrary mechanism and a double-couple [Tape and Tape, 2012], but this diagram has some difficulties in use. First, it is slightly difficult to produce the diagram because of its curved shape. Second, it is also difficult to read out the ratios among isotropic, double-couple, and CLVD components, which we want to obtain from the estimated moment tensors, because they do not appear directly on the horizontal or vertical axes. In the present study, we developed another new square diagram that overcomes the difficulties of previous diagrams. This diagram is an orthogonal system of isotropic and deviatoric axes, so it is easy to get the ratios among isotropic, double-couple, and CLVD components. Our diagram has another advantage that the probability density is obtained simply from the area within the diagram if the probability density function of moment tensor's eigenvalues P(?1, ?2, ?3) depends only on the scalar moment [(?12+?22+?32)/2]0.5. Even if this is not the real case, the easiness of calculating the areal density is useful when we compare the results of analyzing real data with that of analyzing background noise.

  20. Trace element indiscrimination diagrams

    NASA Astrophysics Data System (ADS)

    Li, Chusi; Arndt, Nicholas T.; Tang, Qingyan; Ripley, Edward M.

    2015-09-01

    We tested the accuracy of trace element discrimination diagrams for basalts using new datasets from two petrological databases, PetDB and GEOROC. Both binary and ternary diagrams using Zr, Ti, V, Y, Th, Hf, Nb, Ta, Sm, and Sc do a poor job of discriminating between basalts generated in various tectonic environments (continental flood basalt, mid-ocean ridge basalt, ocean island basalt, oceanic plateau basalt, back-arc basin basalt, and various types of arc basalt). The overlaps between the different types of basalt are too large for the confident application of such diagrams when used in the absence of geological and petrological constraints. None of the diagrams we tested can clearly discriminate between back-arc basin basalt and mid-ocean ridge basalt, between continental flood basalt and oceanic plateau basalt, and between different types of arc basalt (intra-oceanic, island and continental arcs). Only ocean island basalt and some mid-ocean ridge basalt are generally distinguishable in the diagrams, and even in this case, mantle-normalized trace element patterns offer a better solution for discriminating between the two types of basalt.

  1. Weyl card diagrams

    SciTech Connect

    Jones, Gregory; Wang, John E.

    2005-06-15

    To capture important physical properties of a spacetime we construct a new diagram, the card diagram, which accurately draws generalized Weyl spacetimes in arbitrary dimensions by encoding their global spacetime structure, singularities, horizons, and some aspects of causal structure including null infinity. Card diagrams draw only nontrivial directions providing a clearer picture of the geometric features of spacetimes as compared to Penrose diagrams, and can change continuously as a function of the geometric parameters. One of our main results is to describe how Weyl rods are traversable horizons and the entirety of the spacetime can be mapped out. We review Weyl techniques and as examples we systematically discuss properties of a variety of solutions including Kerr-Newman black holes, black rings, expanding bubbles, and recent spacelike-brane solutions. Families of solutions will share qualitatively similar cards. In addition we show how card diagrams not only capture information about a geometry but also its analytic continuations by providing a geometric picture of analytic continuation. Weyl techniques are generalized to higher dimensional charged solutions and applied to generate perturbations of bubble and S-brane solutions by Israel-Khan rods.

  2. Preparation and Characterization of [pi]-Stacking Quinodimethane Oligothiophenes. Predicting Semiconductor Behavior and Bandwidths from Crystal Structures and Molecular Orbital Calculations

    SciTech Connect

    Janzen, Daron E.; Burand, Michael W.; Ewbank, Paul C.; Pappenfus, Ted M.; Higuchi, Hiroyuki; da Silva, Demetrio A.; Young, Victor G.; Bredas, Jean-Luc; Mann, Kent R.

    2010-11-16

    A series of new quinodimethane-substituted terthiophene and quaterthiophene oligomers has been investigated for comparison with a previously studied quinoid oligothiophene that has demonstrated high mobilities and ambipolar transport behavior in thin-film transistor devices. Each new quinoidal thiophene derivative shows a reversible one-electron oxidation between 0.85 and 1.32 V, a quasi-reversible one-electron second oxidation between 1.37 and 1.96 V, and a reversible two-electron reduction between -0.05 and -0.23 V. The solution UV-vis-NIR spectrum of each compound is dominated by an intense epsilon congruent with 100,000 M{sup -1} cm{sup -1} low energy pi-pi transition that has a lambda(max) ranging between 648 and 790 nm. All X-ray crystal structures exhibit very planar quinoidal backbones and short intermolecular pi-stacking distances (3.335-3.492 A). Structures exhibit a single pi-stacking distance with parallel cofacial stacking (sulfur atoms of equivalent rings pointed in the same direction) or with alternating distances and antiparallel cofacial stacking (sulfur atoms of equivalent rings pointed in the opposite direction). Examples of the layered and herringbone-packing motifs are observed for both the parallel and the antiparallel cofacial stacking. Analysis of the X-ray structures and molecular orbital calculations indicates that all of these compounds have one-dimensional electronic band structures as a result of the pi-stacking. For structures with a unique pi-stacking distance, a simple geometric overlap parameter calculated from the shape of the molecule and the slip from perfect registry in the pi-stack correlates well with the transfer integrals (t) calculated using molecular orbital theory. The calculated valence (633 meV) and conduction (834 meV) bandwidths for a quinoid quaterthiophene structure are similar to those calculated for the benchmark pentacene and indicate that both hole and electron mobilities could be significant.

  3. Space Shuttle Orbiter auxiliary power unit status

    NASA Technical Reports Server (NTRS)

    Reck, M.; Loken, G.; Horton, J.; Lukens, W.; Scott, W.; Baughman, J.; Bauch, T.

    1991-01-01

    An overview of the United States Space Shuttle Orbiter APU, which provides power to the Orbiter vehicle hydraulic system, is presented. Three complete APU systems, each with its own separate fuel system, supply power to three dedicated hydraulic systems. These in turn provide power to all Orbiter vehicle critical flight functions including launch, orbit, reentry, and landing. The basic APU logic diagram is presented. The APU includes a hydrazine-powered turbine that drives a hydraulic pump and various accessories through a high-speed gearbox. The APU also features a sophisticated thermal management system designed to ensure safe and reliable operation in the various launch, orbit, reentry, and landing environments.

  4. Space Shuttle Orbiter auxiliary power unit status

    NASA Astrophysics Data System (ADS)

    Reck, M.; Loken, G.; Horton, J.; Lukens, W.; Scott, W.; Baughman, J.; Bauch, T.

    An overview of the United States Space Shuttle Orbiter APU, which provides power to the Orbiter vehicle hydraulic system, is presented. Three complete APU systems, each with its own separate fuel system, supply power to three dedicated hydraulic systems. These in turn provide power to all Orbiter vehicle critical flight functions including launch, orbit, reentry, and landing. The basic APU logic diagram is presented. The APU includes a hydrazine-powered turbine that drives a hydraulic pump and various accessories through a high-speed gearbox. The APU also features a sophisticated thermal management system designed to ensure safe and reliable operation in the various launch, orbit, reentry, and landing environments.

  5. Structure investigation of three hydrazones Schiff's bases by spectroscopic, thermal and molecular orbital calculations and their biological activities

    NASA Astrophysics Data System (ADS)

    Belal, Arafa A. M.; Zayed, M. A.; El-Desawy, M.; Rakha, Sh. M. A. H.

    2015-03-01

    Three Schiff's bases AI (2(1-hydrazonoethyl)phenol), AII (2, 4-dibromo 6-(hydrazonomethyl)phenol) and AIII (2(hydrazonomethyl)phenol) were prepared as new hydrazone compounds via condensation reactions with molar ratio (1:1) of reactants. Firstly by reaction of 2-hydroxy acetophenone solution and hydrazine hydrate; it gives AI. Secondly condensation between 3,5-dibromo-salicylaldehyde and hydrazine hydrate gives AII. Thirdly condensation between salicylaldehyde and hydrazine hydrate gives AIII. The structures of AI-AIII were characterized by elemental analysis (EA), mass (MS), FT-IR and 1H NMR spectra, and thermal analyses (TG, DTG, and DTA). The activation thermodynamic parameters, such as, ?E?, ?H?, ?S? and ?G? were calculated from the TG curves using Coats-Redfern method. It is important to investigate their molecular structures to know the active groups and weak bond responsible for their biological activities. Consequently in the present work, the obtained thermal (TA) and mass (MS) practical results are confirmed by semi-empirical MO-calculations (MOCS) using PM3 procedure. Their biological activities have been tested in vitro against Escherichia coli, Proteus vulgaris, Bacillissubtilies and Staphylococcus aurous bacteria in order to assess their anti-microbial potential.

  6. 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

    NASA Astrophysics Data System (ADS)

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

    2014-11-01

    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 (?) and the first order hyper polarizability (?) 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.

  7. The Orbital Acceleration Research Experiment

    NASA Technical Reports Server (NTRS)

    Blanchard, R. C.; Hendrix, M. K.; Fox, J. C.; Thomas, D. J.; Nicholson, J.

    1986-01-01

    The hardware and software of NASA's proposed Orbital Acceleration Research Experiment (OARE) are described. The OARE is to provide aerodynamic acceleration measurements along the Orbiter's principal axis in the free-molecular flow-flight regime at orbital attitude and in the transition regime during reentry. Models considering the effects of electromagnetic effects, solar radiation pressure, orbiter mass attraction, gravity gradient, orbital centripetal acceleration, out-of-orbital-plane effects, orbiter angular velocity, structural noise, mass expulsion signal sources, crew motion, and bias on acceleration are examined. The experiment contains an electrostatically balanced cylindrical proofmass accelerometer sensor with three orthogonal sensing axis outputs. The components and functions of the experimental calibration system and signal processor and control subsystem are analyzed. The development of the OARE software is discussed. The experimental equipment will be enclosed in a cover assembly that will be mounted in the Orbiter close to the center of gravity.

  8. Quantum mechanical calculations and spectroscopic (FT-IR, FT-Raman and UV) investigations, molecular orbital, NLO, NBO, NLMO and MESP analysis of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzene-1-sulfonamide

    NASA Astrophysics Data System (ADS)

    Govindasamy, P.; Gunasekaran, S.

    2015-02-01

    The molecular structural parameters and vibrational frequencies of the fundamental modes of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzene-1-sulfonamide(abbreviated as 4MPTFM1HPB1SA) have been obtained using Density functional theory (DFT) technique in the B3LYP approximation with 6-311G(d,p) and 6-311++G(d,p) basis sets. Detailed vibrational assignments of the observed FT-IR and FT-Raman bands have been proposed on the basis of potential energy distribution (PED). The difference between the observed and the calculated wavenumbers values are very small. The theoretically predicted FT-IR and FT-Raman spectra of the title molecule have been constructed. The molecular electrostatic potential has been mapped primarily for predicting sites and relative reactivities toward electrophilic and nucleophilic attack. The intramolecular contacts have been interpreted using Natural Bond Orbital (NBO) and Natural Localized Molecular Orbital (NLMO) analysis. Important non-linear properties such as electric dipolemoment and first hyperpolarizability of 4MPTFM1HPB1SA have been computed using B3LYP quantum chemical calculation. The absorption wavelength, energy and oscillator's strength are calculated by TD-DFT and 4MPTFM1HPB1SA is approach complement with the experimental findings. The temperature dependence of thermodynamic properties has been analyzed. The Natural charges, Frontier molecular orbitals (FMOs), chemical hardness (?), chemical potential (?), Electro negativity (?) and electrophilicity values (?) are calculated and reported.

  9. Structure, electronic and magnetic properties of hexagonal boron nitride sheets doped by 5d transition metal atoms: First-principles calculations and molecular orbital analysis

    NASA Astrophysics Data System (ADS)

    Zhang, Zhaofu; Geng, Zhaohui; Cai, Danyun; Pan, Tongxi; Chen, Yixin; Dong, Liyuan; Zhou, Tiege

    2015-01-01

    A first-principles calculation based on density functional theory is carried out to reveal the geometry, electronic structures and magnetic properties of hexagonal boron nitride sheets (h-BNSs) doped by 5d transitional mental atoms (Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au and Hg) at boron-site (B5d) and nitrogen-site (N5d). Results of pure h-BNS, h-BNS with B vacancy (VB) and N vacancy (VN) are also given for comparison. It is shown that all the h-BNSs doped with 5d atoms possess a C3v local symmetry except for NLu and NHg which have a clear deviation. For the same 5d dopant, the binding energy of B5d is larger than that of N5d, which indicates the substitution of a 5d atom for B is preferred. The total densities of states are presented, where impurity energy levels exist. Besides, the total magnetic moments (TMMs) change regularly with the increment of the 5d atomic number. Theoretical analyses by molecular orbital under C3v symmetry explain the impurity energy levels and TMMs.

  10. Structures, molecular orbitals and UV-vis spectra investigations on methyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate: a computational study.

    PubMed

    Wang, Tsang-Hsiu; Chu, Hsing-Yu; Wang, I-Teng

    2014-10-15

    The methyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate (C11H11N3O2) has been studied by theoretically methods. The structure of this compound is optimized by density functional theory (DFT), the second-order Møller-Plesset perturbation theory (MP2) and G3 theory (G3(MP2)) levels. Our calculation results are in very good agreement with experimental values. Compared to a perfect pentagonal structure, the geometrical structures of C11H11N3O2 show a little distortion of 1,2,3-triazole ring due to the highly electronegativity of substitution groups. In addition, dipole moment and frontier molecular orbitals (FMOs) of the C11H11N3O2 are calculated as well. Because of solvent effect, the HOMO-LUMO energy gap in methanol is predicted to be smaller than in gas phase by 0.367eV. The simulated UV-vis spectra are investigated by time-dependent density functional theory (TD-DFT), and two obviously absorption features have been predicted. These two absorption features are located between 170nm and 210nm, which is in ultraviolet C range. Moreover, the UV absorption features in methanol are predicted to be more intense than in gas phase; besides, the red shift is predicted in methanol as well. PMID:24835928

  11. Structures, molecular orbitals and UV-vis spectra investigations on methyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate: A computational study

    NASA Astrophysics Data System (ADS)

    Wang, Tsang-Hsiu; Chu, Hsing-Yu; Wang, I.-Teng

    2014-10-01

    The methyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate (C11H11N3O2) has been studied by theoretically methods. The structure of this compound is optimized by density functional theory (DFT), the second-order Møller-Plesset perturbation theory (MP2) and G3 theory (G3(MP2)) levels. Our calculation results are in very good agreement with experimental values. Compared to a perfect pentagonal structure, the geometrical structures of C11H11N3O2 show a little distortion of 1,2,3-triazole ring due to the highly electronegativity of substitution groups. In addition, dipole moment and frontier molecular orbitals (FMOs) of the C11H11N3O2 are calculated as well. Because of solvent effect, the HOMO-LUMO energy gap in methanol is predicted to be smaller than in gas phase by 0.367 eV. The simulated UV-vis spectra are investigated by time-dependent density functional theory (TD-DFT), and two obviously absorption features have been predicted. These two absorption features are located between 170 nm and 210 nm, which is in ultraviolet C range. Moreover, the UV absorption features in methanol are predicted to be more intense than in gas phase; besides, the red shift is predicted in methanol as well.

  12. Impulse-Momentum Diagrams

    ERIC Educational Resources Information Center

    Rosengrant, David

    2011-01-01

    Multiple representations are a valuable tool to help students learn and understand physics concepts. Furthermore, representations help students learn how to think and act like real scientists. These representations include: pictures, free-body diagrams, energy bar charts, electrical circuits, and, more recently, computer simulations and…

  13. Impulse-Momentum Diagrams

    NASA Astrophysics Data System (ADS)

    Rosengrant, David

    2011-01-01

    Multiple representations are a valuable tool to help students learn and understand physics concepts. Furthermore, representations help students learn how to think and act like real scientists.2 These representations include: pictures, free-body diagrams,3 energy bar charts,4 electrical circuits, and, more recently, computer simulations and animations.5 However, instructors have limited choices when they want to help their students understand impulse and momentum. One of the only available options is the impulse-momentum bar chart.6 The bar charts can effectively show the magnitude of the momentum as well as help students understand conservation of momentum, but they do not easily show the actual direction. This paper highlights a new representation instructors can use to help their students with momentum and impulse—the impulse-momentum diagram (IMD).

  14. The Massive Thermal Basketball Diagram

    E-print Network

    Andersen, J O; Strickland, Michael T; Andersen, Jens O.; Braaten, Eric; Strickland, Michael

    2000-01-01

    The "basketball diagram" is a three-loop vacuum diagram for a scalar fieldtheory that cannot be expressed in terms of one-loop diagrams. We calculatethis diagram for a massive scalar field at nonzero temperature, reducing it toexpressions involving three-dimensional integrals that can be easily evaluatednumerically. We use this result to calculate the free energy for a massivescalar field with a phi^4 interaction to three-loop order.

  15. The Massive Thermal Basketball Diagram

    E-print Network

    Jens O. Andersen; Eric Braaten; Michael Strickland

    2000-04-14

    The "basketball diagram" is a three-loop vacuum diagram for a scalar field theory that cannot be expressed in terms of one-loop diagrams. We calculate this diagram for a massive scalar field at nonzero temperature, reducing it to expressions involving three-dimensional integrals that can be easily evaluated numerically. We use this result to calculate the free energy for a massive scalar field with a phi^4 interaction to three-loop order.

  16. TEP process flow diagram

    SciTech Connect

    Wilms, R Scott; Carlson, Bryan; Coons, James; Kubic, William

    2008-01-01

    This presentation describes the development of the proposed Process Flow Diagram (PFD) for the Tokamak Exhaust Processing System (TEP) of ITER. A brief review of design efforts leading up to the PFD is followed by a description of the hydrogen-like, air-like, and waterlike processes. Two new design values are described; the mostcommon and most-demanding design values. The proposed PFD is shown to meet specifications under the most-common and mostdemanding design values.

  17. Charge-Shift Bonding Emerges as a Distinct Electron-Pair Bonding Family from Both Valence Bond and Molecular Orbital Theories.

    PubMed

    Zhang, Huaiyu; Danovich, David; Wu, Wei; Braïda, Benoît; Hiberty, Philippe C; Shaik, Sason

    2014-06-10

    The charge-shift bonding (CSB) concept was originally discovered through valence bond (VB) calculations. Later, CSB was found to have signatures in atoms-in-molecules and electron-localization-function and in experimental electron density measurements. However, the CSB concept has never been derived from a molecular orbital (MO)-based theory. We now provide a proof of principle that an MO-based approach enables one to derive the CSB family alongside the distinctly different classical family of covalent bonds. In this bridging energy decomposition analysis, the covalent-ionic resonance energy, RECS, of a bond is extracted by cloning an MO-based purely covalent reference state, which is a constrained two-configuration wave function. The energy gap between this reference state and the variational TCSCF ground state yields numerical values for RECS, which correlate with the values obtained at the VBSCF level. This simple MO-based method, which only takes care of static electron correlation, is already sufficient for distinguishing the classical covalent or polar-covalent bonds from charge-shift bonds. The equivalence of the VB and MO-based methods is further demonstrated when both methods are augmented by dynamic correlation. Thus, it is shown from both MO and VB perspectives that the bonding in the CSB family does not arise from electron correlation. Considering that the existence of the CSB family is associated also with quite a few experimental observations that we already reviewed ( Shaik , S. , Danovich , D. , Wu , W. , and Hiberty , P. C. Nat. Chem. , 2009 , 1 , 443 - 449 ), the new bonding concept has passed by now two stringent tests. This derivation, on the one hand, supports the new concept and on the other, it creates bridges between the two main theories of electronic structure. PMID:26580761

  18. Quantum Mhv Diagrams

    NASA Astrophysics Data System (ADS)

    Brandhuber, A.; Travaglini, G.

    2007-03-01

    Over the past two years, the use of on-shell techniques has deepened our understanding of the S-matrix of gauge theories and led to the calculation of many new scattering amplitudes. In these notes we review a particular on-shell technique developed recently, the quantum MHV diagrams, and discuss applications to one-loop amplitudes. Furthermore, we briefly discuss the application of D-dimensional generalised unitarity to the calculation of scattering amplitudes in non-supersymmetric Yang-Mills.

  19. Warped penguin diagrams

    SciTech Connect

    Csaki, Csaba; Grossman, Yuval; Tanedo, Philip; Tsai, Yuhsin

    2011-04-01

    We present an analysis of the loop-induced magnetic dipole operator in the Randall-Sundrum model of a warped extra dimension with anarchic bulk fermions and an IR brane-localized Higgs. These operators are finite at one-loop order and we explicitly calculate the branching ratio for {mu}{yields}e{gamma} using the mixed position/momentum space formalism. The particular bound on the anarchic Yukawa and Kaluza-Klein (KK) scales can depend on the flavor structure of the anarchic matrices. It is possible for a generic model to either be ruled out or unaffected by these bounds without any fine-tuning. We quantify how these models realize this surprising behavior. We also review tree-level lepton flavor bounds in these models and show that these are on the verge of tension with the {mu}{yields}e{gamma} bounds from typical models with a 3 TeV Kaluza-Klein scale. Further, we illuminate the nature of the one-loop finiteness of these diagrams and show how to accurately determine the degree of divergence of a five-dimensional loop diagram using both the five-dimensional and KK formalism. This power counting can be obfuscated in the four-dimensional Kaluza-Klein formalism and we explicitly point out subtleties that ensure that the two formalisms agree. Finally, we remark on the existence of a perturbative regime in which these one-loop results give the dominant contribution.

  20. Orbiter Autoland reliability analysis

    NASA Technical Reports Server (NTRS)

    Welch, D. Phillip

    1993-01-01

    The Space Shuttle Orbiter is the only space reentry vehicle in which the crew is seated upright. This position presents some physiological effects requiring countermeasures to prevent a crewmember from becoming incapacitated. This also introduces a potential need for automated vehicle landing capability. Autoland is a primary procedure that was identified as a requirement for landing following and extended duration orbiter mission. This report documents the results of the reliability analysis performed on the hardware required for an automated landing. A reliability block diagram was used to evaluate system reliability. The analysis considers the manual and automated landing modes currently available on the Orbiter. (Autoland is presently a backup system only.) Results of this study indicate a +/- 36 percent probability of successfully extending a nominal mission to 30 days. Enough variations were evaluated to verify that the reliability could be altered with missions planning and procedures. If the crew is modeled as being fully capable after 30 days, the probability of a successful manual landing is comparable to that of Autoland because much of the hardware is used for both manual and automated landing modes. The analysis indicates that the reliability for the manual mode is limited by the hardware and depends greatly on crew capability. Crew capability for a successful landing after 30 days has not been determined yet.

  1. Program Synthesizes UML Sequence Diagrams

    NASA Technical Reports Server (NTRS)

    Barry, Matthew R.; Osborne, Richard N.

    2006-01-01

    A computer program called "Rational Sequence" generates Universal Modeling Language (UML) sequence diagrams of a target Java program running on a Java virtual machine (JVM). Rational Sequence thereby performs a reverse engineering function that aids in the design documentation of the target Java program. Whereas previously, the construction of sequence diagrams was a tedious manual process, Rational Sequence generates UML sequence diagrams automatically from the running Java code.

  2. Investigation of the resonance-assisted hydrogen bond in model ?-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H···O hydrogen bond.

    PubMed

    Zarycz, M Natalia C; Provasi, Patricio F

    2015-02-01

    The resonance-assisted hydrogen bond (HB) phenomenon has been studied theoretically by a localized molecular orbital (LMO) decomposition of the spin-spin coupling constants between atoms either involved or close to the O-H···O system of some ?-diketones and their saturated counterparts. The analysis, carried out at the level of the second-order polarization propagator approximation, shows that the contributions in terms of LMO to the paramagnetic spin orbital and the spin dipolar Ramsey terms proof the importance of the delocalized ?-electron structure supporting the idea of the existence of the resonance-assisted HB phenomenon phenomenon. The LMO contributions to the Fermi contact term indicate mainly the presence of the HB that may or not be linked to the ?-electrons. PMID:25266873

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

    USGS Publications Warehouse

    Sherman, David M.

    1987-01-01

    A molecular orbital description, based on X?-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.

  4. Vibrational spectra (experimental and theoretical), molecular structure, natural bond orbital, HOMO-LUMO energy, Mulliken charge and thermodynamic analysis of N?-hydroxy-pyrimidine-2-carboximidamide by DFT approach

    NASA Astrophysics Data System (ADS)

    Jeeva Jasmine, N.; Thomas Muthiah, P.; Arunagiri, C.; Subashini, A.

    2015-06-01

    The FT-IR, FT-Raman, 1H, 13C NMR and UV-Visible spectral measurements of N?-hydroxy-pyrimidine-2-carboximidamide (HPCI) and complete analysis of the observed spectra have been proposed. DFT calculation has been performed and the structural parameters of the compound was determined from the optimized geometry with 6-311+G(d,p) basis set and giving energies, harmonic vibrational frequencies and force constants. The results of the optimized molecular structure are presented and compared with the experimental. The geometric parameters, harmonic vibrational frequencies and chemical shifts were compared with the experimental data of the molecule. The title compound, C5H6N4O, is approximately planar, with an angle of 11.04 (15)°. The crystal structure is also stabilized by intermolecular N-H⋯O, N-H⋯N, O-H⋯N, C-H⋯O hydrogen bond and offset ?-? stacking interactions. The influences of hydroxy and carboximidamide groups on the skeletal modes and proton chemical shifts have been investigated. Moreover, we have not only simulated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) but also determined the transition state and band gap. The kinetic, thermodynamic stability and chemical hardness of the molecule have been determined. Complete NBO analysis was also carried out to find out the intermolecular electronic interactions and their stabilization energy. The thermodynamic properties like entropies and their correlations with temperatures were also obtained from the harmonic frequencies of the optimized structure.

  5. Everything in OrbitEverything in Orbit Orbital VelocityOrbital Velocity

    E-print Network

    Herrick, Robert R.

    Everything in OrbitEverything in Orbit #12;Orbital VelocityOrbital Velocity Orbital velocity is the speed at which a planetary body moves in Orbital velocity is the speed at which a planetary body moves in its orbit around another body. its orbit around another body. If orbits were circular, this velocity

  6. Diagonal Slices of 3D Young Diagrams in the Approach of Maya Diagrams

    NASA Astrophysics Data System (ADS)

    Cai, Li-Qiang; Wang, Li-Fang; Wu, Ke; Yang, Jie

    2014-09-01

    According to the correspondence between 2D Young diagrams and Maya diagrams and the relation between 2D and 3D Young diagrams, we construct 3D Young diagrams in the approach of Maya diagrams. Moreover, we formulate the generating function of 3D Young diagrams, which is the MacMahon function in terms of Maya diagrams.

  7. Orbiter's Skeleton

    NASA Technical Reports Server (NTRS)

    2005-01-01

    The structure of NASA's Mars Reconnaissance Orbiter spacecraft is constructed from composite panels of carbon layers over aluminum honeycomb, lightweight yet strong. This forms a basic structure or skeleton on which the instruments, electronics, propulsion and power systems can be mounted. The propellant tank is contained in the center of the orbiter's structure. This photo was taken at Lockheed Martin Space Systems, Denver, during construction of the spacecraft.

  8. Potential-pH Diagrams.

    ERIC Educational Resources Information Center

    Barnum, Dennis W.

    1982-01-01

    Potential-pH diagrams show the domains of redoxpotential and pH in which major species are most stable. Constructing such diagrams provides students with opportunities to decide what species must be considered, search literature for equilibrium constants and free energies of formation, and practice in using the Nernst equation. (Author/JN)

  9. A frontier orbital study with ab initio molecular dynamics of the effects of solvation on chemical reactivity: solvent-induced orbital control in FeO-activated hydroxylation reactions.

    PubMed

    Bernasconi, Leonardo; Baerends, Evert Jan

    2013-06-19

    Solvation effects on chemical reactivity are often rationalized using electrostatic considerations: the reduced stabilization of the transition state results in higher reaction barriers and lower reactivity in solution. We demonstrate that the effect of solvation on the relative energies of the frontier orbitals is equally important and may even reverse the trend expected from purely electrostatic arguments. We consider the H abstraction reaction from methane by quintet [EDTAH(n)·FeO]((n-2)+), (n = 0-4) complexes in the gas phase and in aqueous solution, which we examine using ab initio thermodynamic integration. The variation of the charge of the complex with the protonation of the EDTA ligand reveals that the free energy barrier in gas phase increases with the negative charge, varying from 16 kJ mol(-1) for [EDTAH4·FeO](2+) to 57 kJ mol(-1) for [EDTAHn·FeO](2-). In aqueous solution, the barrier for the +2 complex (38 kJ mol(-1)) is higher than in gas phase, as predicted by purely electrostatic arguments. For the negative complexes, however, the barrier is lower than in gas phase (e.g., 45 kJ mol(-1) for the -2 complex). We explain this increase in reactivity in terms of a stabilization of the virtual 3?* orbital of FeO(2+), which acts as the dominant electron acceptor in the H-atom transfer from CH4. This stabilization originates from the dielectric screening caused by the reorientation of the water dipoles in the first solvation shell of the charged solute, which stabilizes the acceptor orbital energy for the -2 complex sufficiently to outweigh the unfavorable electrostatic destabilization of the transition-state relative to the reactants in solution. PMID:23634772

  10. W-reps, nilp orbits, orbit method

    E-print Network

    Vogan, David

    W-reps, nilp orbits, orbit method David Vogan Representation theory irr reps nilp orbits irr reps W reps nilp orbits W reps Explaining the arrows Remembrance of things past Weyl group representations, nilpotent orbits, and the orbit method David Vogan Department of Mathematics Massachusetts

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

    PubMed

    Szostak, Roman; Aubé, Jeffrey; Szostak, Michal

    2015-08-21

    Twisted amides containing nitrogen at the bridgehead position are attractive practical prototypes for the investigation of the electronic and structural properties of nonplanar amide linkages. Changes that occur during rotation around the N-C(O) axis in one-carbon-bridged twisted amides have been studied using ab initio molecular orbital methods. Calculations at the MP2/6-311++G(d,p) level performed on a set of one-carbon-bridged lactams, including 20 distinct scaffolds ranging from [2.2.1] to [6.3.1] ring systems, with the C?O bond on the shortest bridge indicate significant variations in structures, resonance energies, proton affinities, core ionization energies, frontier molecular orbitals, atomic charges, and infrared frequencies that reflect structural changes corresponding to the extent of resonance stabilization during rotation along the N-C(O) axis. The results are discussed in the context of resonance theory and activation of amides toward N-protonation (N-activation) by distortion. This study demonstrates that one-carbon-bridged lactams-a class of readily available, hydrolytically robust twisted amides-are ideally suited to span the whole spectrum of the amide bond distortion energy surface. Notably, this study provides a blueprint for the rational design and application of nonplanar amides in organic synthesis. The presented findings strongly support the classical amide bond resonance model in predicting the properties of nonplanar amides. PMID:26154179

  12. Orbital Debris

    NASA Technical Reports Server (NTRS)

    Kessler, D. J. (compiler); Su, S. Y. (compiler)

    1985-01-01

    Earth orbital debris issues and recommended future activities are discussed. The workshop addressed the areas of environment definition, hazards to spacecraft, and space object management. It concluded that orbital debris is a potential problem for future space operations. However, before recommending any major efforts to control the environment, more data are required. The most significant required data are on the population of debris smaller than 4 cm in diameter. New damage criteria are also required. When these data are obtained, they can be combined with hypervelocity data to evaluate the hazards to future spacecraft. After these hazards are understood, then techniques to control the environment can be evaluated.

  13. Section 3 Electronic Configurations, Term Symbols, and Introductory Remarks-The Orbital, Configuration, and State Pictures of Electronic

    E-print Network

    Simons, Jack

    Section 3 Electronic Configurations, Term Symbols, and States Introductory Remarks- The Orbital, and reactivities) of larger molecules. In the preceding Section, orbital correlation diagrams were introduced to connect the orbitals of the fragments along a 'reaction path' leading to the orbitals of the products

  14. Scattering equations and Feynman diagrams

    NASA Astrophysics Data System (ADS)

    Baadsgaard, Christian; Bjerrum-Bohr, N. E. J.; Bourjaily, Jacob L.; Damgaard, Poul H.

    2015-09-01

    We show a direct matching between individual Feynman diagrams and integration measures in the scattering equation formalism of Cachazo, He and Yuan. The connection is most easily explained in terms of triangular graphs associated with planar Feynman diagrams in ? 3-theory. We also discuss the generalization to general scalar field theories with ? p interactions, corresponding to polygonal graphs involving vertices of order p. Finally, we describe how the same graph-theoretic language can be used to provide the precise link between individual Feynman diagrams and string theory integrands.

  15. The Hertzsprung-Russell Diagram.

    ERIC Educational Resources Information Center

    Woodrow, Janice

    1991-01-01

    Describes a classroom use of the Hertzsprung-Russell diagram to infer not only the properties of a star but also the star's probable stage in evolution, life span, and age of the cluster in which it is located. (ZWH)

  16. History of constant life diagrams

    SciTech Connect

    Sendeckyj, G.P.

    1997-12-31

    A historical review of the early development of constant life diagrams (variously referred to as Goodman, Smith, Haigh, etc. diagrams) is presented. It is shown that neither Gerber nor Goodman published the first constant life diagram. Goodman never drew what is now called the Goodman diagram and the so-called Goodman law was in general engineering use before Goodman`s book first appeared. Johnson derived an equation that is equivalent to the so-called Goodman law, published it two years before Goodman`s book appeared, and pointed out that it was consistent with an equation in common engineering use. The first books on fatigue of metals introduced citation inaccuracies, which were propagated by subsequent authors. 40 refs., 5 figs.

  17. Formulae and Flow-Diagrams

    ERIC Educational Resources Information Center

    Willson, William Wynne

    1977-01-01

    The author recommends the use of flow charting to help students understand the manipulation of algebraic formulae. He identifies some problems with flow charts and suggests an alternative method of constructing flow diagrams. (SD)

  18. Phase diagrams of decomposing nanoalloys

    NASA Astrophysics Data System (ADS)

    Shirinyan, A. S.; Gusak, A. M.

    2004-02-01

    The thermodynamics of nucleation and decomposition in small isolated particles are considered. There exist three possibilities: phase separation, prohibition of decomposition and a metastable state. We investigate the peculiarities of phase diagrams related to depletion of the nanosize parent phase even at the nucleation stage. For small particles the equilibrium diagram becomes split (and shifted and size dependent). Concentration, size and temperature hystereses take place. Size-dependent 'critical supersaturation', increasing with decreasing size, has been analysed.

  19. Eye and orbit ultrasound

    MedlinePLUS

    Echography - eye orbit; Ultrasound - eye orbit; Ocular ultrasonography; Orbital ultrasonography ... ophthalmology department of a hospital or clinic. Your eye is numbed with medicine (anesthetic drops). The ultrasound ...

  20. Orbitals with intermediate localization and low coupling: Spanning the gap between canonical and localized orbitals

    NASA Astrophysics Data System (ADS)

    Zimmerman, Paul M.; Molina, Andrew R.; Smereka, Peter

    2015-07-01

    Localized orbitals are representations of electronic structure, which are easier to interpret than delocalized, canonical orbitals. While unitary transformations from canonical orbitals into localized orbitals have long been known, existing techniques maximize localization without regard to coupling between orbitals. Especially in conjugated ? spaces, orbitals are collapsed by unitary localization procedures into nonintuitive, strongly interacting units. Over-localization decreases interpretability, results in large values of interorbital coupling, and gives unmeaningful diagonal Fock energies. Herein, we introduce orbitals of intermediate localization that span between canonical and fully localized orbitals. To within a specified error, these orbitals preserve the diagonal nature of the Fock matrix while still introducing significant locality. In systems composed of molecular fragments, ? spaces can be localized into weakly coupled units. Importantly, as the weakly coupled orbitals separate, highly coupled orbitals maintain their expected structure. The resulting orbitals therefore correspond well to chemical intuition and maintain accurate orbital energies, making this procedure unique among existing orbital localization techniques. This article focuses on the formation and physical analysis of orbitals that smoothly connect the known fully delocalized and fully localized limits.

  1. Automatically Assessing Graph-Based Diagrams

    ERIC Educational Resources Information Center

    Thomas, Pete; Smith, Neil; Waugh, Kevin

    2008-01-01

    To date there has been very little work on the machine understanding of imprecise diagrams, such as diagrams drawn by students in response to assessment questions. Imprecise diagrams exhibit faults such as missing, extraneous and incorrectly formed elements. The semantics of imprecise diagrams are difficult to determine. While there have been…

  2. Speedith: a diagrammatic reasoner for spider diagrams

    E-print Network

    Jamnik, Mateja

    Speedith: a diagrammatic reasoner for spider diagrams Matej Urbas1 , Mateja Jamnik1 , Gem Stapleton for the language of spider diagrams. Spider diagrams are a well-known logic for which there is a sound and complete prover Speedith. Speedith's domain is the language of spider diagrams. It allows us to apply diagrammatic

  3. Analysis of One-Bond Se-Se Nuclear Couplings in Diselenides and 1,2-Diselenoles on the Basis of Molecular Orbital Theory: Torsional Angular Dependence, Electron Density Influence, and Origin in 1J(Se, Se)

    PubMed Central

    Tanioku, Akito; Hayashi, Satoko; Nakanishi, Waro

    2009-01-01

    Nuclear couplings for the Se-Se bonds, 1J(Se, Se), are analyzed on the basis of the molecular orbital (MO) theory. The values are calculated by employing the triple ? basis sets of the Slater type at the DFT level. 1J(Se, Se) are calculated modeled by MeSeSeMe (1a), which shows the typical torsional angular dependence on ?(CMeSeSeCMe). The dependence explains well the observed 1Jobsd (Se, Se) of small values (? 64 Hz) for RSeSeR? (1) (simple derivatives of 1a) and large values (330–380 Hz) observed for 4-substituted naphto[1,8-c, d]-1,2-diselenoles (2) which correspond to symperiplanar diselenides. 1J (Se, Se: 2) becomes larger as the electron density on Se increases. The paramagnetic spin-orbit terms contribute predominantly. The contributions are evaluated separately from each MO (?i) and each ?i ? ?a transition, where ?i and ?a are occupied and unoccupied MO's, respectively. The separate evaluation enables us to recognize and visualize the origin and the mechanism of the couplings. PMID:19680451

  4. Orbit analysis

    SciTech Connect

    Michelotti, L.

    1995-01-01

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

  5. The Phase Diagram of Superionic Ice

    NASA Astrophysics Data System (ADS)

    Sun, Jiming; Clark, Bryan; Car, Roberto

    2014-03-01

    Using the variable cell Car-Parrinello molecular dynamics method, we study the phase diagram of superionic ice from 200GPa to 2.5TPa. We present evidence that at very high pressure the FCC structure of the oxygen sublattice may become unstable allowing for a new superionic ice phase, in which the oxygen sublattice takes the P21 structure found in zero-temperature total energy calculations. We also report on how the melting temperature of the hydrogen sublattice is affected by this new crystalline structure of the oxygen sublattice. This work was supported by the NSF under grant DMS-1065894(J.S. and R.C.) and PHY11-25915(B.C.).

  6. Phase diagram of water in carbon nanotubes.

    PubMed

    Takaiwa, Daisuke; Hatano, Itaru; Koga, Kenichiro; Tanaka, Hideki

    2008-01-01

    A phase diagram of water in single-walled carbon nanotubes at atmospheric pressure is proposed, which summarizes ice structures and their melting points as a function of the tube diameter up to 1.7 nm. The investigation is based on extensive molecular dynamics simulations over numerous thermodynamic states on the temperature-diameter plane. Spontaneous freezing of water in the simulations and the analysis of ice structures at 0 K suggest that there exist at least nine ice phases in the cylindrical space, including those reported by x-ray diffraction studies and those unreported by simulation or experiment. Each ice has a structure that maximizes the number of hydrogen bonds under the cylindrical confinement. The results show that the melting curve has many local maxima, each corresponding to the highest melting point for each ice form. The global maximum in the melting curve is located at approximately 11 A, where water freezes in a square ice nanotube. PMID:18162549

  7. Phase diagram of water between hydrophobic surfaces.

    PubMed

    Koga, Kenichiro; Tanaka, Hideki

    2005-03-01

    Molecular dynamics simulations demonstrate that there are at least two classes of quasi-two-dimensional solid water into which liquid water confined between hydrophobic surfaces freezes spontaneously and whose hydrogen-bond networks are as fully connected as those of bulk ice. One of them is the monolayer ice and the other is the bilayer solid which takes either a crystalline or an amorphous form. Here we present the phase transformations among liquid, bilayer amorphous (or crystalline) ice, and monolayer ice phases at various thermodynamic conditions, then determine curves of melting, freezing, and solid-solid structural change on the isostress planes where temperature and intersurface distance are variable, and finally we propose a phase diagram of the confined water in the temperature-pressure-distance space. PMID:15836349

  8. Rock-Around Orbits 

    E-print Network

    Bourgeois, Scott K.

    2010-07-14

    ; !). Using these parameters, one can create an orbit that will surround the target orbit allowing the satellite in the Rock-Around Orbit (RAO) orbit to have a 360 degree view of RSOs in the target orbit. The RAO orbit can be applied to any circular...

  9. Risk Mitigation for Managing On-Orbit Anomalies

    NASA Technical Reports Server (NTRS)

    La, Jim

    2010-01-01

    This slide presentation reviews strategies for managing risk mitigation that occur with anomalies in on-orbit spacecraft. It reviews the risks associated with mission operations, a diagram of the method used to manage undesirable events that occur which is a closed loop fault analysis and until corrective action is successful. It also reviews the fish bone diagram which is used if greater detail is required and aids in eliminating possible failure factors.

  10. Orbital order of spinless fermions near an optical Feshbach resonance

    SciTech Connect

    Hauke, Philipp; Zhao, Erhai; Goyal, Krittika; Deutsch, Ivan H.; Liu, W. Vincent; Lewenstein, Maciej

    2011-11-15

    We study the quantum phases of a three-color Hubbard model that arises in the dynamics of the p-band orbitals of spinless fermions in an optical lattice. Strong, color-dependent interactions are induced by an optical Feshbach resonance. Starting from the microscopic scattering properties of ultracold atoms, we derive the orbital exchange constants at 1/3 filling on the cubic optical lattice. Using this, we compute the phase diagram in a Gutzwiller ansatz. We find phases with ''axial orbital order'' in which p{sub z} and p{sub x}+ip{sub y} (or p{sub x}-ip{sub y}) orbitals alternate.

  11. Voronoi Diagrams and Spring Rain

    ERIC Educational Resources Information Center

    Perham, Arnold E.; Perham, Faustine L.

    2011-01-01

    The goal of this geometry project is to use Voronoi diagrams, a powerful modeling tool across disciplines, and the integration of technology to analyze spring rainfall from rain gauge data over a region. In their investigation, students use familiar equipment from their mathematical toolbox: triangles and other polygons, circumcenters and…

  12. Telesynergy V3 Wiring Diagram

    Cancer.gov

    Extron 8 port Video/Audio Switch WAVE Camera Telesynergy v3 Wiring Diagram ISDN T1/PRI Module CTRLR 0 Legend: S-Video Audio VGA DVI USB RS-232 Serial Microphone Ethernet Planar C5i AMD Exam Cam Canon Document Camera Olympus BX51 Sony DVD Recorder JVC

  13. Small orbits

    NASA Astrophysics Data System (ADS)

    Borsten, L.; Duff, M. J.; Ferrara, S.; Marrani, A.; Rubens, W.

    2012-04-01

    We study both the large and small U-duality charge orbits of extremal black holes appearing in D=5 and D=4 Maxwell-Einstein supergravity theories with symmetric scalar manifolds. We exploit a formalism based on cubic Jordan algebras and their associated Freudenthal triple systems, in order to derive the minimal charge representatives, their stabilizers and the associated “moduli spaces.” After recalling N=8 maximal supergravity, we consider N=2 and N=4 theories coupled to an arbitrary number of vector multiplets, as well as N=2 magic, STU, ST2 and T3 models. While the STU model may be considered as part of the general N=2 sequence, albeit with an additional triality symmetry, the ST2 and T3 models demand a separate treatment, since their representative Jordan algebras are Euclidean or only admit nonzero elements of rank 3, respectively. Finally, we also consider minimally coupled N=2, matter-coupled N=3, and pure N=5 theories.

  14. Triton clustering in neutron rich nuclei and Ikeda - like diagrams

    E-print Network

    Afsar Abbas

    2003-07-14

    It is shown here that new experiments confirm author's recent prediction of a strong tendency for triton clustering in light neutron rich nuclei. As such the neutron halo phenomena is naturally explained here. Prediction of exotic molecular states rich in tritonic clusters is made here through new Ikeda-like diagram configurations for the nuclei ${^{3Z}_Z} A_{2Z}$ . Hence this model is well confirmed experimentally and makes several new predictions which can be tested experimentally.

  15. Theoretical analysis (NBO, NPA, Mulliken Population Method) and molecular orbital studies (hardness, chemical potential, electrophilicity and Fukui function analysis) of (E)-2-((4-hydroxy-2-methylphenylimino)methyl)-3-methoxyphenol

    NASA Astrophysics Data System (ADS)

    Demircio?lu, Zeynep; Ka?ta?, Çi?dem Albayrak; Büyükgüngör, Orhan

    2015-07-01

    The molecular structure and spectroscopic properties of (E)-2-((4-hydroxy-2-methylphenylimino)methyl)-3-methoxyphenol, were characterized by X-ray diffraction, FT-IR and UV-Vis spectroscopy. All of theoretical calculations and optimized geometric parameters have been calculated by using density functional theory (DFT) with hybrid method B3LYP by 6-31G(d,p) basis set. The title compound of C15H15N1O3 have been analyzed according to electronic and energetics behaviors for enol-imine and keto-amine tautomers. Both these tautomers engender six-membered ring due to intramolecular hydrogen bonded interactions. Two types of intramolecular hydrogen bonds (a) strong O-H⋯N interactions in enol-imine form and (b) N-H⋯O interactions in keto-amine form are compared particularly. The theoretical vibrational frequencies have been found in good agreement with the corresponding experimental data. A study on the electronic and optical properties, absorption wavelengths, excitation energy, dipole moment, molecular electrostatic potential (MEP) and frontier molecular orbital energies are performed using DFT method. Additionally, geometry optimizations in solvent media were performed with the same level of theory by the polarizable continuum model (PCM). The effect of solvents on the tautomeric stability has been investigated. Mulliken Population Method and natural population analysis (NPA) have been studied. NBO analysis is carried out to picture the charge transfer between the localized bonds and lone pairs. The local reactivity of the molecule has been studied using the Fukui function. NLO properties related to polarizability and hyperpolarizability are also discussed.

  16. Handling the Handbag Diagram in Compton Scattering on the Proton

    E-print Network

    Gerald A. Miller

    2004-04-13

    Poincare invariance, gauge invariance, conservation of parity and time reversal invariance are respected in an impulse approximation evaluation of the handbag diagram. Proton wave functions, previously constrained by comparison with measured form factors, that incorporate the influence of quark transverse and orbital angular momentum (and the corresponding violation of proton helicity conservation) are used. Computed cross sections are found to be in reasonably good agreement with early measurements. The helicity correlation between the incident photon and outgoing proton, $K_{LL}$, is both large and positive at back angles. For photon laboratory energies of $\\le$ 6 GeV, we find that $K_{LL}\

  17. Reversible Switching of Redox-Active Molecular Orbitals and Electron Transfer Pathways in Cu(A) Sites of Cytochrome?c Oxidase.

    PubMed

    Zitare, Ulises; Alvarez-Paggi, Damián; Morgada, Marcos N; Abriata, Luciano A; Vila, Alejandro J; Murgida, Daniel H

    2015-08-10

    The Cu(A) site of cytochrome?c oxidase is a redox hub that participates in rapid electron transfer at low driving forces with two redox cofactors in nearly perpendicular orientations. Spectroscopic and electrochemical characterizations performed on first and second-sphere mutants have allowed us to experimentally detect the reversible switching between two alternative electronic states that confer different directionalities to the redox reaction. Specifically, the M160H variant of a native Cu(A) shows a reversible pH transition that allows to functionally probe both states in the same protein species. Alternation between states exerts a dramatic impact on the kinetic redox parameters, thereby suggesting this effect as the mechanism underlying the efficiency and directionality of Cu(A) electron transfer in?vivo. These findings may also prove useful for the development of molecular electronics. PMID:26118421

  18. Mapping the QCD Phase Diagram

    E-print Network

    Krishna Rajagopal

    1999-08-15

    I review recent theoretical developments which show how a key qualitative feature of the QCD phase diagram, namely a critical point which in a sense defines the landscape which heavy ion collision experiments are seeking to map, can be discovered. The map of the phase diagram which I sketch is based on reasonable inference from universality, lattice gauge theory and models; the discovery of the critical point would provide an experimental foundation for the central qualitative feature of the landscape. I also review recent progress in our understanding of cold, dense quark matter, as may occur in the cores of neutron stars. In this regime, quarks form Cooper pairs. The formation of such superconducting phases requires only weak attractive interactions, as provided by one-gluon exchange at asymptotically high density; these phases may nevertheless break chiral symmetry (by locking flavor symmetries to color symmetry) and may have excitations which are indistinguishable from those in a confined phase. Mapping this part of the phase diagram will require a better understanding of how the presence of color superconductivity and color-flavor locking affects neutron star phenomenology.

  19. Causal diagrams in systems epidemiology

    PubMed Central

    2012-01-01

    Methods of diagrammatic modelling have been greatly developed in the past two decades. Outside the context of infectious diseases, systematic use of diagrams in epidemiology has been mainly confined to the analysis of a single link: that between a disease outcome and its proximal determinant(s). Transmitted causes ("causes of causes") tend not to be systematically analysed. The infectious disease epidemiology modelling tradition models the human population in its environment, typically with the exposure-health relationship and the determinants of exposure being considered at individual and group/ecological levels, respectively. Some properties of the resulting systems are quite general, and are seen in unrelated contexts such as biochemical pathways. Confining analysis to a single link misses the opportunity to discover such properties. The structure of a causal diagram is derived from knowledge about how the world works, as well as from statistical evidence. A single diagram can be used to characterise a whole research area, not just a single analysis - although this depends on the degree of consistency of the causal relationships between different populations - and can therefore be used to integrate multiple datasets. Additional advantages of system-wide models include: the use of instrumental variables - now emerging as an important technique in epidemiology in the context of mendelian randomisation, but under-used in the exploitation of "natural experiments"; the explicit use of change models, which have advantages with respect to inferring causation; and in the detection and elucidation of feedback. PMID:22429606

  20. Fat Voronoi Diagrams Gary L. Miller

    E-print Network

    Miller, Gary L.

    Fat Voronoi Diagrams Gary L. Miller Todd Phillips Donald R. Sheehy§ 1 Why Fat Voronoi Diagrams fatness that captures many of the nice properties of the old definition without being sub- ject. In future work we hope to understand fat Voronoi diagrams well enough to design the next gen- eration

  1. Diagram, a Learning Environment for Initiation to Object-Oriented Modeling with UML Class Diagrams

    ERIC Educational Resources Information Center

    Py, Dominique; Auxepaules, Ludovic; Alonso, Mathilde

    2013-01-01

    This paper presents Diagram, a learning environment for object-oriented modelling (OOM) with UML class diagrams. Diagram an open environment, in which the teacher can add new exercises without constraints on the vocabulary or the size of the diagram. The interface includes methodological help, encourages self-correcting and self-monitoring, and…

  2. Spectroscopic (FT-IR, FT-Raman and UV) investigation, NLO, NBO, molecular orbital and MESP analysis of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid

    NASA Astrophysics Data System (ADS)

    Govindasamy, P.; Gunasekaran, S.

    2015-02-01

    In this work, FT-IR and FT-Raman spectra of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid (abbreviated as 2DCPAPAA) have been reported in the regions 4000-450 cm-1 and 4000-50 cm-1, respectively. The molecular structure, geometry optimization, intensities, vibrational frequencies were obtained by the ab initio and DFT levels of theory B3LYP with 6-311++G(d,p) standard basis set and a different scaling of the calculated wave numbers. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using vibrational energy distribution analysis (VEDA 4) program. The harmonic frequencies were calculated and the scaled values were compared with experimental FT-IR and FT-Raman data. The observed and the calculated frequencies are found to be in good agreement. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The thermodynamic properties of the title compound at different temperature reveal the correlations between standard heat capacities (C) standard entropies (S) standard enthalpy changes (?H). The important non-linear optical properties such as electric dipole momentum, polarizability and first hyperpolarizability of 2DCPAPAA have been computed using B3LYP/6-311++G(d,p) quantum chemical calculations. The Natural charges, HOMO, LUMO, chemical hardness (?), chemical potential (?), Electro negativity (?) and electrophilicity values (?) are calculated and reported. The oscillator's strength, wave length, and energy calculated by TD-DFT and 2DCPAPAA is approach complement with the experimental findings. The molecular electrostatic potential (MESP) surfaces of the molecule were constructed.

  3. Origin and use of crystallization phase diagrams.

    PubMed

    Rupp, Bernhard

    2015-03-01

    Crystallization phase diagrams are frequently used to conceptualize the phase relations and also the processes taking place during the crystallization of macromolecules. While a great deal of freedom is given in crystallization phase diagrams owing to a lack of specific knowledge about the actual phase boundaries and phase equilibria, crucial fundamental features of phase diagrams can be derived from thermodynamic first principles. Consequently, there are limits to what can be reasonably displayed in a phase diagram, and imagination may start to conflict with thermodynamic realities. Here, the commonly used `crystallization phase diagrams' are derived from thermodynamic excess properties and their limitations and appropriate use is discussed. PMID:25760697

  4. Shuttle Orbiter Uplink Text and Graphics System

    NASA Technical Reports Server (NTRS)

    Hoover, A. A.; Land, C. K.; Lipoma, P. C.

    1978-01-01

    This paper presents the definition of requirements for and current design of the Shuttle Orbiter Uplink Text and Graphics System (UT&GS). Beginning in early 1981, the UT&GS will support Shuttle flights by providing the capability of transmitting single-frame imagery from the ground to the orbiting Shuttle vehicle. Such imagery is in the form of maps, text, diagrams, or photographs, and is outputted on the Orbiter as a paper hard copy. Four modes of operation will be provided to minimize the time required to transmit less than full-resolution imagery. This paper discusses the considerations and complications leading to the four modes and associated resolution requirements. The paper also presents the design of the CCD array ground scanner and airborne CRT hardcopier.

  5. Vibrational analysis for the nuclearelectronic orbital method Tzvetelin Iordanov and Sharon Hammes-Schiffer

    E-print Network

    Hammes-Schiffer, Sharon

    ARTICLES Vibrational analysis for the nuclear­electronic orbital method Tzvetelin Iordanov within the nuclear­electronic orbital NEO framework is presented. In the NEO approach, specified nuclei functions are calculated variationally with molecular orbital methods. Both electronic and nuclear molecular

  6. Local random phase approximation with projected oscillator orbitals

    E-print Network

    Mussard, Bastien

    2015-01-01

    An approximation to the many-body London dispersion energy in molecular systems is expressed as a functional of the occupied orbitals only. The method is based on the local-RPA theory. The occupied orbitals are localized molecular orbitals and the virtual space is described by projected oscillator orbitals, i.e. functions obtained by multiplying occupied localized orbitals with solid spherical harmonic polynomials having their origin at the orbital centroids. Since we are interested in the long-range part of the correlation energy, responsible for dispersion forces, the electron repulsion is approximated by its multipolar expansion. This procedure leads to a fully non-empirical long-range correlation energy expression. Molecular dispersion coefficients calculated from determinant wave functions obtained by a range-separated hybrid method reproduce experimental values with less than 15% error.

  7. Voronoi Diagrams Without Bounding Boxes

    NASA Astrophysics Data System (ADS)

    Sang, E. T. K.

    2015-10-01

    We present a technique for presenting geographic data in Voronoi diagrams without having to specify a bounding box. The method restricts Voronoi cells to points within a user-defined distance of the data points. The mathematical foundation of the approach is presented as well. The cell clipping method is particularly useful for presenting geographic data that is spread in an irregular way over a map, as for example the Dutch dialect data displayed in Figure 2. The automatic generation of reasonable cell boundaries also makes redundant a frequently used solution to this problem that requires data owners to specify region boundaries, as in Goebl (2010) and Nerbonne et al (2011).

  8. Phase diagram of Janus Particles

    E-print Network

    Francesco Sciortino; Achille Giacometti; Giorgio Pastore

    2009-11-16

    We deeply investigate a simple model representative of the recently synthesized Janus particles, i.e. colloidal spherical particles whose surface is divided into two areas of different chemical composition. When the two surfaces are solvophilic and solvophobic, these particles constitute the simplest example of surfactants. The phase diagram includes a colloidal-poor (gas) colloidal-rich (liquid) de-mixing region, which is progressively suppressed by the insurgence of micelles, providing the first model where micellization and phase-separation are simultaneously observed. The coexistence curve is found to be negatively sloped in the temperature-pressure plane, suggesting that Janus particles can provide a colloidal system with anomalous thermodynamic behavior.

  9. A Hubble Diagram for Quasars

    NASA Astrophysics Data System (ADS)

    Risaliti, Guido; Lusso, Elisabeta

    2015-09-01

    We present a new method to test the cosmological model at high z, and measure the cosmological parameters, based on the non-linear correlation between UV and X-ray luminosity in quasars. While the method can be successfully tested with the data available today, a deep X-ray survey matching the future LSST and Euclid quasar catalogs is needed to achieve a high precision. Athena could provide a Hubble diagram for quasar analogous to that available today for supernovae, but extending up to z>6.

  10. Effectiveness of Using Computer-Assisted Instruction in Teaching the Shapes of Atomic Orbitals.

    ERIC Educational Resources Information Center

    Shubbar, Khalil E.

    2003-01-01

    Investigates the effect of computer-assisted instruction (CAI) when used as a supplement to classroom instruction to improve secondary school students' understanding of orbital shapes. Results indicate that the CAI approach enhanced student learning and helped them figure out cues portrayed in diagrams of atomic orbitals. (Contains 22 references.)…

  11. Lattice QCD study of four-quark components of the isosinglet scalar mesons: Significance of disconnected diagrams

    NASA Astrophysics Data System (ADS)

    Wakayama, Masayuki; Kunihiro, Teiji; Muroya, Shin; Nakamura, Atsushi; Nonaka, Chiho; Sekiguchi, Motoo; Wada, Hiroaki; Scalar Collaboration

    2015-05-01

    We study the possible significance of four-quark states in the isosinglet scalar mesons (JP C=0++ , I =0 ) by performing two-flavor full lattice QCD simulations on an 83×16 lattice using the improved gauge action and the clover-improved Wilson quark action. In particular, we evaluate the propagators of molecular and tetraquark operators together with singly disconnected diagrams. In the computation of the singly disconnected diagrams we employ the Z2-noise method with the truncated eigenmode approach. We show that the quark loops given by the disconnected diagrams play an essential role in propagators of tetraquark and molecular operators.

  12. Magnetized effective QCD phase diagram

    NASA Astrophysics Data System (ADS)

    Ayala, Alejandro; Dominguez, C. A.; Hernández, L. A.; Loewe, M.; Zamora, R.

    2015-11-01

    The QCD phase diagram in the temperature vs quark chemical potential plane is studied in the presence of a magnetic field, using the linear sigma model coupled to quarks. It is shown that the decrease of the couplings with increasing field strength obtained in this model leads to the critical temperature for the phase transition to decrease with increasing field intensity (inverse magnetic catalysis). This happens provided that plasma screening is properly accounted for. It is also found that with increasing field strength the location of the critical end point in the phase diagram moves toward lower values of the critical quark chemical potential and larger values of the critical temperature. In addition, the critical end point approaches the temperature axis for large values of the magnetic field. We argue that a similar behavior is to be expected in QCD, since the physical impact of the magnetic field, regardless of strength, is to produce a spatial dimension reduction, whereby virtual quark-antiquark pairs are closer on average and thus the strength of their interaction decreases due to asymptotic freedom.

  13. Spin-Orbital Order Modified by Orbital Dilution in Transition-Metal Oxides: From Spin Defects to Frustrated Spins Polarizing Host Orbitals

    NASA Astrophysics Data System (ADS)

    Brzezicki, Wojciech; Ole?, Andrzej M.; Cuoco, Mario

    2015-01-01

    We investigate the changes in spin and orbital patterns induced by magnetic transition-metal ions without an orbital degree of freedom doped in a strongly correlated insulator with spin-orbital order. In this context, we study the 3 d ion substitution in 4 d transition-metal oxides in the case of 3 d3 doping at either 3 d2 or 4 d4 sites, which realizes orbital dilution in a Mott insulator. Although we concentrate on this doping case as it is known experimentally and more challenging than other oxides due to finite spin-orbit coupling, the conclusions are more general. We derive the effective 3 d -4 d (or 3 d -3 d ) superexchange in a Mott insulator with different ionic valencies, underlining the emerging structure of the spin-orbital coupling between the impurity and the host sites, and demonstrate that it is qualitatively different from that encountered in the host itself. This derivation shows that the interaction between the host and the impurity depends in a crucial way on the type of doubly occupied t2 g orbital. One finds that in some cases, due to the quench of the orbital degree of freedom at the 3 d impurity, the spin and orbital order within the host is drastically modified by doping. The impurity either acts as a spin defect accompanied by an orbital vacancy in the spin-orbital structure when the host-impurity coupling is weak or favors doubly occupied active orbitals (orbital polarons) along the 3 d -4 d bond leading to antiferromagnetic or ferromagnetic spin coupling. This competition between different magnetic couplings leads to quite different ground states. In particular, for the case of a finite and periodic 3 d atom substitution, it leads to striped patterns either with alternating ferromagnetic or antiferromagnetic domains or with islands of saturated ferromagnetic order. We find that magnetic frustration and spin degeneracy can be lifted by the quantum orbital flips of the host, but they are robust in special regions of the incommensurate phase diagram. Orbital quantum fluctuations modify quantitatively spin-orbital order imposed by superexchange. In contrast, the spin-orbit coupling can lead to anisotropic spin and orbital patterns along the symmetry directions and cause a radical modification of the order imposed by the spin-orbital superexchange. Our findings are expected to be of importance for future theoretical understanding of experimental results for 4 d transition-metal oxides doped with 3 d3 ions. We suggest how the local or global changes of the spin-orbital order induced by such impurities could be detected experimentally.

  14. Lunar Reconnaissance Orbiter Orbit Determination Accuracy Analysis

    NASA Technical Reports Server (NTRS)

    Slojkowski, Steven E.

    2014-01-01

    Results from operational OD produced by the NASA Goddard Flight Dynamics Facility for the LRO nominal and extended mission are presented. During the LRO nominal mission, when LRO flew in a low circular orbit, orbit determination requirements were met nearly 100% of the time. When the extended mission began, LRO returned to a more elliptical frozen orbit where gravity and other modeling errors caused numerous violations of mission accuracy requirements. Prediction accuracy is particularly challenged during periods when LRO is in full-Sun. A series of improvements to LRO orbit determination are presented, including implementation of new lunar gravity models, improved spacecraft solar radiation pressure modeling using a dynamic multi-plate area model, a shorter orbit determination arc length, and a constrained plane method for estimation. The analysis presented in this paper shows that updated lunar gravity models improved accuracy in the frozen orbit, and a multiplate dynamic area model improves prediction accuracy during full-Sun orbit periods. Implementation of a 36-hour tracking data arc and plane constraints during edge-on orbit geometry also provide benefits. A comparison of the operational solutions to precision orbit determination solutions shows agreement on a 100- to 250-meter level in definitive accuracy.

  15. Feynman diagrams and their algebraic lattices

    E-print Network

    Michael Borinsky; Dirk Kreimer

    2015-12-16

    We present the lattice structure of Feynman diagram renormalization in physical QFTs from the viewpoint of Dyson-Schwinger-Equations and the core Hopf algebra of Feynman diagrams. The lattice structure encapsules the nestedness of diagrams. This structure can be used to give explicit expressions for the counterterms in zero-dimensional QFTs using the lattice-Moebius function. Different applications for the tadpole-free quotient, in which all appearing elements correspond to semimodular lattices, are discussed.

  16. Feynman diagrams and their algebraic lattices

    E-print Network

    Borinsky, Michael

    2015-01-01

    We present the lattice structure of Feynman diagram renormalization in physical QFTs from the viewpoint of Dyson-Schwinger-Equations and the core Hopf algebra of Feynman diagrams. The lattice structure encapsules the nestedness of diagrams. This structure can be used to give explicit expressions for the counterterms in zero-dimensional QFTs using the lattice-Moebius function. Different applications for the tadpole-free quotient, in which all appearing elements correspond to semimodular lattices, are discussed.

  17. Satake diagrams of affine Kac Moody algebras

    NASA Astrophysics Data System (ADS)

    Tripathy, L. K.; Pati, K. C.

    2006-02-01

    Satake diagrams of affine Kac-Moody algebras (untwisted and twisted) are obtained from their Dynkin diagrams. These diagrams give a classification of restricted root systems associated with these algebras. In the case of simple Lie algebras, these root systems and Satake diagrams correspond to symmetric spaces which have recently found many physical applications in quantum integrable systems, quantum transport problems, random matrix theories etc. We hope these types of root systems may have similar applications in theoretical physics in future and may correspond to symmetric spaces analogue of affine Kac-Moody algebras if they exist.

  18. Variable stars across the observational HR diagram

    E-print Network

    Laurent Eyer; Nami Mowlavi

    2007-12-21

    An overview of pulsating variable stars across the observational Hertzprung-Russel (HR) diagram is presented, together with a summary of their global properties. The HR diagram is presented with a third colour-coded dimension, visualizing the fraction of variable, the amplitude of variability or the period of variability. The distribution of variable stars in the other observational diagrams, such as the Period-Amplitude diagram, is also presented. Some of the progresses performed in the field of variable stars during the last decade are briefly summarized, and future projects that will improve our knowledge of variable stars are mentioned.

  19. Hofstadter Butterfly Diagram in Noncommutative Space

    E-print Network

    Hidenori Takahashi; Masanori Yamanaka

    2006-06-23

    We study an energy spectrum of electron moving under the constant magnetic field in two dimensional noncommutative space. It take place with the gauge invariant way. The Hofstadter butterfly diagram of the noncommutative space is calculated in terms of the lattice model which is derived by the Bopp's shift for space and by the Peierls substitution for external magnetic field. We also find the fractal structure in new diagram. Although the global features of the new diagram are similar to the diagram of the commutative space, the detail structure is different from it.

  20. Synthesis, spectroscopic, molecular orbital calculation, cytotoxic, molecular docking of DNA binding and DNA cleavage studies of transition metal complexes with N-benzylidene-N'-salicylidene-1,1-diaminopropane

    NASA Astrophysics Data System (ADS)

    Al-Mogren, Muneerah M.; Alaghaz, Abdel-Nasser M. A.; Elbohy, Salwa A. H.

    2013-10-01

    Eight mononuclear chromium(III), manganese(II), iron(III), cobalt(II), nickel(II), copper(II), zinc(II) and cadmium(II) complexes of Schiff's base ligand were synthesized and determined by different physical techniques. The complexes are insoluble in common organic solvents but soluble in DMF and DMSO. The measured molar conductance values in DMSO indicate that the complexes are non-electrolytic in nature. All the eight metal complexes have been fully characterized with the help of elemental analyses, molecular weights, molar conductance values, magnetic moments and spectroscopic data. The analytical data helped to elucidate the structure of the metal complexes. The Schiff base is found to act as tridentate ligand using N2O donor set of atoms leading to an octahedral geometry for the complexes around all the metal ions. Quantum chemical calculations were performed with semi-empirical method to find the optimum geometry of the ligand and its complexes. Additionally in silico, the docking studies and the calculated pharmacokinetic parameters show promising futures for application of the ligand and complexes as high potency agents for DNA binding activity. The interaction of the complexes with calf thymus DNA (CT-DNA) has been investigated by UV absorption method, and the mode of CT-DNA binding to the complexes has been explored. Furthermore, the DNA cleavage activity by the complexes was performed. The Schiff base and their complexes have been screened for their antibacterial activity against bacterial strains [Staphylococcus aureus (RCMB010027), Staphylococcus epidermidis (RCMB010024), Bacillis subtilis (RCMB010063), Proteous vulgaris (RCMB 010085), Klebsiella pneumonia (RCMB 010093) and Shigella flexneri (RCMB 0100542)] and fungi [(Aspergillus fumigates (RCMB 02564), Aspergillus clavatus (RCMB 02593) and Candida albicans (RCMB05035)] by disk diffusion method. All the metal complexes have potent biocidal activity than the free ligand.

  1. Synthesis, spectroscopic, molecular orbital calculation, cytotoxic, molecular docking of DNA binding and DNA cleavage studies of transition metal complexes with N-benzylidene-N'-salicylidene-1,1-diaminopropane.

    PubMed

    Al-Mogren, Muneerah M; Alaghaz, Abdel-Nasser M A; Ebrahem, Ebrahem A

    2013-10-01

    Eight mononuclear chromium(III), manganese(II), iron(III), cobalt(II), nickel(II), copper(II), zinc(II) and cadmium(II) complexes of Schiff's base ligand were synthesized and determined by different physical techniques. The complexes are insoluble in common organic solvents but soluble in DMF and DMSO. The measured molar conductance values in DMSO indicate that the complexes are non-electrolytic in nature. All the eight metal complexes have been fully characterized with the help of elemental analyses, molecular weights, molar conductance values, magnetic moments and spectroscopic data. The analytical data helped to elucidate the structure of the metal complexes. The Schiff base is found to act as tridentate ligand using N2O donor set of atoms leading to an octahedral geometry for the complexes around all the metal ions. Quantum chemical calculations were performed with semi-empirical method to find the optimum geometry of the ligand and its complexes. Additionally in silico, the docking studies and the calculated pharmacokinetic parameters show promising futures for application of the ligand and complexes as high potency agents for DNA binding activity. The interaction of the complexes with calf thymus DNA (CT-DNA) has been investigated by UV absorption method, and the mode of CT-DNA binding to the complexes has been explored. Furthermore, the DNA cleavage activity by the complexes was performed. The Schiff base and their complexes have been screened for their antibacterial activity against bacterial strains [Staphylococcus aureus (RCMB010027), Staphylococcus epidermidis (RCMB010024), Bacillis subtilis (RCMB010063), Proteous vulgaris (RCMB 010085), Klebsiella pneumonia (RCMB 010093) and Shigella flexneri (RCMB 0100542)] and fungi [(Aspergillus fumigates (RCMB 02564), Aspergillus clavatus (RCMB 02593) and Candida albicans (RCMB05035)] by disk diffusion method. All the metal complexes have potent biocidal activity than the free ligand. PMID:23831943

  2. Solving Limited Memory Influence Diagrams

    E-print Network

    Mauá, Denis Deratani; Zaffalon, Marco

    2011-01-01

    We present a new algorithm for exactly solving decision making problems represented as influence diagrams. We do not require the usual assumptions of no forgetting and regularity; this allows us to solve problems with simultaneous decisions and limited information. The algorithm is empirically shown to outperform a state-of-the-art algorithm on randomly generated problems of up to 150 variables and $10^{64}$ solutions. We show that the problem is NP-hard even if the underlying graph structure of the problem has small treewidth and the variables take on a bounded number of states, but that a fully polynomial time approximation scheme exists for these cases. Moreover, we show that the bound on the number of states is a necessary condition for any efficient approximation scheme.

  3. Hubble's diagram and cosmic expansion

    PubMed Central

    Kirshner, Robert P.

    2004-01-01

    Edwin Hubble's classic article on the expanding universe appeared in PNAS in 1929 [Hubble, E. P. (1929) Proc. Natl. Acad. Sci. USA 15, 168–173]. The chief result, that a galaxy's distance is proportional to its redshift, is so well known and so deeply embedded into the language of astronomy through the Hubble diagram, the Hubble constant, Hubble's Law, and the Hubble time, that the article itself is rarely referenced. Even though Hubble's distances have a large systematic error, Hubble's velocities come chiefly from Vesto Melvin Slipher, and the interpretation in terms of the de Sitter effect is out of the mainstream of modern cosmology, this article opened the way to investigation of the expanding, evolving, and accelerating universe that engages today's burgeoning field of cosmology. PMID:14695886

  4. A Regime Diagram for Subduction

    NASA Astrophysics Data System (ADS)

    Stegman, D. R.; Farrington, R.; Capitanio, F. A.; Schellart, W. P.

    2009-12-01

    Regime diagrams and associated scaling relations have profoundly influenced our understanding of planetary dynamics. Previous regime diagrams characterized the regimes of stagnant-lid, small viscosity contrast, transitional, and no-convection for temperature-dependent (Moresi and Solomatov, 1995), and non-linear power law rheologies (Solomatov and Moresi, 1997) as well as stagnant-lid, sluggish-lid, and mobile-lid regimes once the finite strength of rock was considered (Moresi and Solomatov, 1998). Scalings derived from such models have been the cornerstone for parameterized models of thermal evolution of rocky planets and icy moons for the past decade. While such a theory can predict the tectonic state of a planetary body, it is still rather incomplete in regards to predicting tectonics. For example, the mobile-lid regime is unspecific as to how continuous lithospheric recycling should occur on a terrestrial planet. Towards this goal, Gerya et al., (2008) advanced a new regime diagram aiming to characterize when subduction would manifest itself as a one-sided or two-sided downwelling and either symmetric or asymmetric. Here, we present a regime diagram for the case of a single-sided, asymmetric type of subduction (most Earth-like type). Using a 3-D numerical model of a free subduction, we describe a total of 5 different styles of subduction that can possibly occur. Each style is distinguished by its upper mantle slab morphology resulting from the sinking kinematics. We provide movies to illustrate the different styles and their progressive time-evolution. In each regime, subduction is accommodated by a combination of plate advance and slab rollback, with associated motions of forward plate velocity and trench retreat, respectively. We demonstrate that the preferred subduction mode depends upon two essential controlling factors: 1) buoyancy of the downgoing plate and 2) strength of plate in resisting bending at the hinge. We propose that a variety of subduction regimes are generated primarily as a product of two mechanisms. The first mechanism is that of the competition between the weight of the slab and the strength of the plate, which can be understood in terms of the applied bending moment, and this competition results in a particular radius of curvature (for which we provide a simple scaling theory). The second mechanism is the interaction between the slab and the more viscous lower mantle, which produces each regime's distinct slab morphology. Thus, the emergence of five distinct styles of subduction is a direct consequence of the presence of the modest barrier to flow into the lower mantle. Although only 2 of these styles presently operate on Earth, the possibility exists that other modes may have been the predominant mode in the past. Based on these models, we propose that the lithosphere is the primary factor in describing key elements of the plate tectonics system over time, rather than the convecting mantle. We discuss the various factors that may have influenced secular changes in Earth's tectonic behavior, some of which may have interesting consequences for the geochemical evolution of the Earth.

  5. Hubble's diagram and cosmic expansion.

    PubMed

    Kirshner, Robert P

    2004-01-01

    Edwin Hubble's classic article on the expanding universe appeared in PNAS in 1929 [Hubble, E. P. (1929) Proc. Natl. Acad. Sci. USA 15, 168-173]. The chief result, that a galaxy's distance is proportional to its redshift, is so well known and so deeply embedded into the language of astronomy through the Hubble diagram, the Hubble constant, Hubble's Law, and the Hubble time, that the article itself is rarely referenced. Even though Hubble's distances have a large systematic error, Hubble's velocities come chiefly from Vesto Melvin Slipher, and the interpretation in terms of the de Sitter effect is out of the mainstream of modern cosmology, this article opened the way to investigation of the expanding, evolving, and accelerating universe that engages today's burgeoning field of cosmology. PMID:14695886

  6. Pilot-wave hydrodynamics in a rotating frame: Exotic orbits

    NASA Astrophysics Data System (ADS)

    Oza, Anand U.; Wind-Willassen, Øistein; Harris, Daniel M.; Rosales, Rodolfo R.; Bush, John W. M.

    2014-08-01

    We present the results of a numerical investigation of droplets walking on a rotating vibrating fluid bath. The drop's trajectory is described by an integro-differential equation, which is simulated numerically in various parameter regimes. As the forcing acceleration is progressively increased, stable circular orbits give way to wobbling orbits, which are succeeded in turn by instabilities of the orbital center characterized by steady drifting then discrete leaping. In the limit of large vibrational forcing, the walker's trajectory becomes chaotic, but its statistical behavior reflects the influence of the unstable orbital solutions. The study results in a complete regime diagram that summarizes the dependence of the walker's behavior on the system parameters. Our predictions compare favorably to the experimental observations of Harris and Bush ["Droplets walking in a rotating frame: from quantized orbits to multimodal statistics," J. Fluid Mech. 739, 444-464 (2014)].

  7. Pilot-wave hydrodynamics in a rotating frame: Exotic orbits

    SciTech Connect

    Oza, Anand U.; Harris, Daniel M.; Rosales, Rodolfo R.; Bush, John W. M.; Wind-Willassen, Øistein

    2014-08-15

    We present the results of a numerical investigation of droplets walking on a rotating vibrating fluid bath. The drop's trajectory is described by an integro-differential equation, which is simulated numerically in various parameter regimes. As the forcing acceleration is progressively increased, stable circular orbits give way to wobbling orbits, which are succeeded in turn by instabilities of the orbital center characterized by steady drifting then discrete leaping. In the limit of large vibrational forcing, the walker's trajectory becomes chaotic, but its statistical behavior reflects the influence of the unstable orbital solutions. The study results in a complete regime diagram that summarizes the dependence of the walker's behavior on the system parameters. Our predictions compare favorably to the experimental observations of Harris and Bush [“Droplets walking in a rotating frame: from quantized orbits to multimodal statistics,” J. Fluid Mech. 739, 444–464 (2014)].

  8. MSE 3050, Phase Diagrams and Kinetics, Leonid Zhigilei Phase Transitions and Phase Diagrams

    E-print Network

    Zhigilei, Leonid V.

    MSE 3050, Phase Diagrams and Kinetics, Leonid Zhigilei Phase Transitions and Phase Diagrams One equation Understanding phase diagrams for one-component systems Polymorphic phase transitions Driving force for a phase transition First order and second-order phase transitions Reading: 1.2 of Porter and Easterling

  9. Taylor Expansion Diagrams: A Canonical Representation for

    E-print Network

    Kalla, Priyank

    Taylor Expansion Diagrams: A Canonical Representation for Verification of Data Flow Designs Maciej--A Taylor Expansion Diagram (TED) is a compact, word-level, canonical representation for data flow Taylor series expansion that allows one to model word-level signals as algebraic symbols. This power

  10. Chord Diagrams and Coxeter Links Eriko Hironaka

    E-print Network

    Chord Diagrams and Coxeter Links Eriko Hironaka April 23, 2003 Abstract This paper presents a construction of #12;bered links (K; #6;) out of chord diagrams L. Let be the incidence graph of L. Under; S). Lehmer's problem is solved for the monodromy of these Coxeter links. 1 1 Introduction A chord

  11. Chord Diagrams and Coxeter Links Eriko Hironaka

    E-print Network

    Chord Diagrams and Coxeter Links Eriko Hironaka February 28, 2003 Abstract This paper presents a construction of #12;bered links (K; #6;) out of chord diagrams L. Let be the incidence graph of L. Under; S). Lehmer's problem is solved for the monodromy of these Coxeter links. 1 1 Introduction A chord

  12. Resummation of Cactus Diagrams in Lattice QCD

    E-print Network

    H. Panagopoulos; E. Vicari

    1998-06-08

    We show how to perform a resummation, to all orders in perturbation theory, of a certain class of gauge invariant diagrams in Lattice QCD. These diagrams are often largely responsible for lattice artifacts. Our resummation leads to an improved perturbative expansion. Applied to a number of cases of interest, this expansion yields results remarkably close to corresponding nonperturbative estimates.

  13. UPDATED GOODMAN DIAGRAMS FOR FIBERGLASS COMPOSITE MATERIALS

    E-print Network

    UPDATED GOODMAN DIAGRAMS FOR FIBERGLASS COMPOSITE MATERIALS USING THE DOE/MSU FATIGUE DATABASE for the fiberglass composite materials typically used in wind turbine blades are relatively sparse with material presented a detailed Goodman diagram for these fiberglass materials. Their formulation uses the MSU

  14. Zone Diagrams: Existence, Uniqueness and Algorithmic Challenge

    E-print Network

    Matousek, Jiri

    Zone Diagrams: Existence, Uniqueness and Algorithmic Challenge Tetsuo Asano # School of Information University Aramaki Aza Aoba, Aoba­ku, Sendai 980­8579 Japan Abstract A zone diagram is a new variation a nonempty complement, the neutral zone. The defining property is that each R i consists of all x # R 2

  15. Formalizing Spider Diagrams Joseph (Yossi) Gil

    E-print Network

    Kent, University of

    ]. The Swiss mathemati- cian Leonhard Euler (1707-1783) introduced the notation we now call Euler circles (or- lar and intuitive Venn diagrams and Euler circles. The language design emphasized scalability Euler diagrams) [1] to illus- trate relations between sets. This notation uses the topo- logical

  16. NorthTolman Hall, Basement Evacuation Diagram

    E-print Network

    Walker, Matthew P.

    A Mech B50F B50C B50 A Mech NorthTolman Hall, Basement Evacuation Diagram You are here Fire alarm Fire S Education Psychology A AEXIT Loading dock G91 G89 Emergency EXIT Tolman Hall, Ground Floor Evacuation Evacuation Diagram First aid kit A South #12;Library Mezzanine 2219 2217 2215 2211 2205A 2205 2205 B 2201

  17. DECISION DIAGRAMS AND PASS TRANSISTOR LOGIC SYNTHESIS

    E-print Network

    De Micheli, Giovanni

    DECISION DIAGRAMS AND PASS TRANSISTOR LOGIC SYNTHESIS V. Bertacco S. Minato P. Verplaetse L. Benini by ARPA, under grant No. DABT63-95-C-0049. #12;Decision Diagrams and Pass Transistor Logic Synthesis V transistors and domino logic. The synthesis of these cells is based on BDD and ZBDD representations

  18. Building Path Diagrams for Multilevel Models

    ERIC Educational Resources Information Center

    Curran, Patrick J.; Bauer, Daniel J.

    2007-01-01

    Multilevel models have come to play an increasingly important role in many areas of social science research. However, in contrast to other modeling strategies, there is currently no widely used approach for graphically diagramming multilevel models. Ideally, such diagrams would serve two functions: to provide a formal structure for deriving the…

  19. THE QCD PHASE DIAGRAM AT FINITE DENSITY.

    SciTech Connect

    SCHMIDT, C.; FODOR, Z.; KATZ, S.

    2005-07-25

    We study the density of states method to explore the phase diagram of the chiral transition on the temperature and quark chemical potential plane. Four quark flavours are used in the analysis. Though the method is quite expensive small lattices show an indication for a triple-point connecting three different phases on the phase diagram.

  20. Phase diagram of a reentrant gel of patchy particles

    SciTech Connect

    Roldán-Vargas, Sándalo; Smallenburg, Frank; Sciortino, Francesco; Kob, Walter

    2013-12-28

    We study the phase diagram of a binary mixture of patchy particles which has been designed to form a reversible gel. For this we perform Monte Carlo and molecular dynamics simulations to investigate the thermodynamics of such a system and compare our numerical results with predictions based on the analytical parameter-free Wertheim theory. We explore a wide range of the temperature-density-composition space that defines the three-dimensional phase diagram of the system. As a result, we delimit the region of thermodynamic stability of the fluid. We find that for a large region of the phase diagram the Wertheim theory is able to give a quantitative description of the system. For higher densities, our simulations show that the system is crystallizing into a BCC structure. Finally, we study the relaxation dynamics of the system by means of the density and temperature dependences of the diffusion coefficient. We show that there exists a density range where the system passes reversibly from a gel to a fluid upon both heating and cooling, encountering neither demixing nor phase separation.

  1. High pressure phase diagram of MgO

    NASA Astrophysics Data System (ADS)

    French, Martin; Cebulla, Daniel; Redmer, Ronald

    2015-06-01

    In order to improve the understanding of the interior of super-Earths (planets in the range of 1-10 Earth masses) and other exoplanets, ab inito calculations for the planetary materials and the equation of state (EOS) and phase diagram of planetary materials are needed. A typical representative is MgO, which is an abundant material in the Earth's mantle and is also expected to be important for the mantle of exoplanets as well as for the rocky cores of gas giants such as Jupiter. Using ab initio molecular dynamic simulations, we have determined the phase diagram for MgO up to 20000 K and 1.5 TPa. In particular, the transition from the solid to the molten salt has been studied using diffusion analyses and pair distribution functions. The transition from the B1 to the B2 structure in solid MgO is determined by calculating the respective free enthalpies. The phase diagram of MgO is constructed based on accurate EOS data. We compare with results from (decaying) shock and ramp compression experiments and theoretical calculations for the B1-B2 and the liquid-solid transition line.

  2. Traumatic orbital CSF leak

    PubMed Central

    Borumandi, Farzad

    2013-01-01

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

  3. Lunar orbiting prospector

    NASA Technical Reports Server (NTRS)

    1988-01-01

    One of the prime reasons for establishing a manned lunar presence is the possibility of using the potential lunar resources. The Lunar Orbital Prospector (LOP) is a lunar orbiting platform whose mission is to prospect and explore the Moon from orbit in support of early lunar colonization and exploitation efforts. The LOP mission is divided into three primary phases: transport from Earth to low lunar orbit (LLO), operation in lunar orbit, and platform servicing in lunar orbit. The platform alters its orbit to obtain the desired surface viewing, and the orbit can be changed periodically as needed. After completion of the inital remote sensing mission, more ambitious and/or complicated prospecting and exploration missions can be contemplated. A refueled propulsion module, updated instruments, or additional remote sensing packages can be flown up from the lunar base to the platform.

  4. Gray categories with duals and their diagrams

    E-print Network

    John W. Barrett; Catherine Meusburger; Gregor Schaumann

    2013-05-04

    The geometric and algebraic properties of Gray categories with duals are investigated by means of a diagrammatic calculus. The diagrams are three-dimensional stratifications of a cube, with regions, surfaces, lines and vertices labelled by Gray category data. These can be viewed as a generalisation of ribbon diagrams. The Gray categories present two types of duals, which are extended to Gray category functors with natural isomorphisms, and correspond directly to symmetries of the diagrams. It is shown that these functors can be strictified so that the symmetries of a cube are realised exactly. A new condition on Gray categories with duals called the spatial condition is defined. We exhibit a class of diagrams for which the evaluation for spatial Gray categories is invariant under homeomorphisms. This relation between the geometry of the diagrams and structures in the Gray categories proves useful in computations and has potential applications in topological quantum field theory.

  5. Five Equivalent d Orbitals

    ERIC Educational Resources Information Center

    Pauling, Linus; McClure, Vance

    1970-01-01

    Amplifies and clarifies a previous paper on pyramidal d orbitals. Discusses two sets of pyramid d orbitals with respect to their maximum bond strength and their symmetry. Authors described the oblate and prolate pentagonal antiprisms arising from the two sets of five equivalent d orbitals. (RR)

  6. Actinomycosis of the orbit.

    PubMed Central

    Sullivan, T J; Aylward, G W; Wright, J E

    1992-01-01

    Actinomycosis is a very rare cause of orbital abscess usually attributable to direct spread from adjacent structures. A case of actinomycosis of the orbit is presented, which was treated as orbital pseudotumour for 3 months before progression of signs and symptoms, despite high dose steroids, led to the diagnosis being reconsidered. Images PMID:1390538

  7. Introducing Earth's Orbital Eccentricity

    ERIC Educational Resources Information Center

    Oostra, Benjamin

    2015-01-01

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

  8. SEASAT B orbit synthesis

    NASA Technical Reports Server (NTRS)

    Rea, F. G.; Warmke, J. M.

    1976-01-01

    Addition were made to Battelle's Interactive Graphics Orbit Selection (IGOS) program; IGOS was exercised via telephone lines from JPL, and candidate SEASAT orbits were analyzed by Battelle. The additions to the program enable clear understanding of the implications of a specific orbit to the diverse desires of the SEASAT user community.

  9. Environmental dynamics at orbital altitudes

    NASA Technical Reports Server (NTRS)

    Karr, G. R.

    1976-01-01

    The work reported involved the improvement of aerodynamic theory for free molecular and transition flow regimes. The improved theory was applied to interpretation of the dynamic response of objects traveling through the atmosphere. Satellite drag analysis includes analysis methods, atmospheric super rotation effects, and satellite lift effects on orbital dynamics. Transition flow regimes were studied with falling sphere data and errors resulting in inferred atmospheric parameters from falling sphere techniques. Improved drag coefficients reveal considerable error in previous falling sphere data. The drag coefficient has been studied for the entire spectrum of Knudsen Number and speed ratio, with particular emphasis on the theory of the very low-speed ratio regime.

  10. Phase diagram of ammonium nitrate

    SciTech Connect

    Dunuwille, Mihindra; Yoo, Choong-Shik

    2013-12-07

    Ammonium Nitrate (AN) is a fertilizer, yet becomes an explosive upon a small addition of chemical impurities. The origin of enhanced chemical sensitivity in impure AN (or AN mixtures) is not well understood, posing significant safety issues in using AN even today. To remedy the situation, we have carried out an extensive study to investigate the phase stability of AN and its mixtures with hexane (ANFO–AN mixed with fuel oil) and Aluminum (Ammonal) at high pressures and temperatures, using diamond anvil cells (DAC) and micro-Raman spectroscopy. The results indicate that pure AN decomposes to N{sub 2}, N{sub 2}O, and H{sub 2}O at the onset of the melt, whereas the mixtures, ANFO and Ammonal, decompose at substantially lower temperatures. The present results also confirm the recently proposed phase IV-IV{sup ?} transition above 17 GPa and provide new constraints for the melting and phase diagram of AN to 40 GPa and 400°C.

  11. Heterogeneous Proofs: Spider Diagrams meet Higher-Order Provers

    E-print Network

    Jamnik, Mateja

    Heterogeneous Proofs: Spider Diagrams meet Higher-Order Provers Matej Urbas and Mateja Jamnik or spider diagrams. We provide a mechanisation of the theory of abstract spider diagrams and establish diagrammatic reasoning systems ­ for example, spider diagrams [6] and constraint diagrams [3]. Consequently

  12. Phase diagram of step faceting for sticky steps

    E-print Network

    Akutsu, Noriko

    2015-01-01

    A phase diagram for the step faceting phase, the step droplet phase, and the Gruber-Mullins-Pokrovsky-Talapov (GMPT) phase on a crystal surface is obtained by calculating the surface tension with the density matrix renormalization group method. The model based on the calculations is the restricted solid-on-solid (RSOS) model with a point-contact-type step-step attraction (p-RSOS model) on a square lattice. The point-contact-type step-step attraction represents the energy gain obtained by forming a bonding state with orbital overlap at the meeting point of the neighbouring steps. Owing to the sticky character of steps, there are two phase transition temperatures, $T_{f,1}$ and $T_{f,2}$. At temperatures $T running directio...

  13. Handling the Handbag Diagram in Compton Scattering on the Proton

    SciTech Connect

    Miller, Gerald A.

    2004-02-25

    Poincare invariance, gauge invariance, conservation of parity and time reversal invariance are respected in an impulse approximation evaluation of the handbag diagram. Proton wave functions, previously constrained by comparison with measured form factors, that incorporate the influence of quark transverse and orbital angular momentum (and the corresponding violation of proton helicity conservation) are used. Computed cross sections are found to be in reasonably good agreement with early measurements. The helicity correlation between the incident photon and outgoing proton, K{sub LL}, is both large and positive at back angles. For photon laboratory energies of {le} 6 GeV, we find that K{sub LL} {ne} A{sub LL}, D{sub LL} {ne} 1, and that the polarization P can be large.

  14. Orbit Software Suite

    NASA Technical Reports Server (NTRS)

    Osgood, Cathy; Williams, Kevin; Gentry, Philip; Brownfield, Dana; Hallstrom, John; Stuit, Tim

    2012-01-01

    Orbit Software Suite is used to support a variety of NASA/DM (Dependable Multiprocessor) mission planning and analysis activities on the IPS (Intrusion Prevention System) platform. The suite of Orbit software tools (Orbit Design and Orbit Dynamics) resides on IPS/Linux workstations, and is used to perform mission design and analysis tasks corresponding to trajectory/ launch window, rendezvous, and proximity operations flight segments. A list of tools in Orbit Software Suite represents tool versions established during/after the Equipment Rehost-3 Project.

  15. Lunar Reconnaissance Orbiter Orbit Determination Accuracy Analysis

    NASA Technical Reports Server (NTRS)

    Slojkowski, Steven E.

    2014-01-01

    LRO definitive and predictive accuracy requirements were easily met in the nominal mission orbit, using the LP150Q lunar gravity model. center dot Accuracy of the LP150Q model is poorer in the extended mission elliptical orbit. center dot Later lunar gravity models, in particular GSFC-GRAIL-270, improve OD accuracy in the extended mission. center dot Implementation of a constrained plane when the orbit is within 45 degrees of the Earth-Moon line improves cross-track accuracy. center dot Prediction accuracy is still challenged during full-Sun periods due to coarse spacecraft area modeling - Implementation of a multi-plate area model with definitive attitude input can eliminate prediction violations. - The FDF is evaluating using analytic and predicted attitude modeling to improve full-Sun prediction accuracy. center dot Comparison of FDF ephemeris file to high-precision ephemeris files provides gross confirmation that overlap compares properly assess orbit accuracy.

  16. Solar Sail Optimal Orbit Transfers to Synchronous Orbits

    NASA Technical Reports Server (NTRS)

    Powers, Robert B.; Coverstone, Victoria; Prussing, John E.; Lunney, Bryan C. (Technical Monitor)

    1999-01-01

    A constant outward radial thrust acceleration can be used to reduce the radius of a circular orbit of specified period. Heliocentric circular orbits are designed to match the orbital period of Earth or Mars for various radial thrust accelerations and are defined as synchronous orbits. Minimum-time solar sail orbit transfers to these synchronous heliocentric orbits are presented.

  17. The amplituhedron from momentum twistor diagrams

    NASA Astrophysics Data System (ADS)

    Bai, Yuntao; He, Song

    2015-02-01

    We propose a new diagrammatic formulation of the all-loop scattering amplitudes/Wilson loops in planar = 4 SYM, dubbed the "momentum-twistor diagrams". These are on-shell-diagrams obtained by gluing trivalent black and white vertices in momentum twistor space, which, in the reduced diagram case, are known to be related to diagrams in the original twistor space. The new diagrams are manifestly Yangian invariant, and they naturally represent factorization and forward-limit contributions in the all-loop BCFW recursion relations in momentum twistor space, in a fashion that is completely different from those in momentum space. We show how to construct and evaluate momentum-twistor diagrams, and how to use them to obtain tree-level amplitudes and loop-level integrands; in particular the latter involve isolated bubble-structures for loop variables arising from forward limits, or the entangled removal of particles. From each diagram, the generalized "boundary measurement" directly gives the C, D matrices, thus a cell in the amplituhedron associated with the amplitude, and we expect that our diagrammatic representations of the amplitude provide triangulations of the amplituhedron. To demonstrate the computational power of the formalism, we give explicit results for general two-loop integrands, and the cells of the amplituhedron for two-loop MHV amplitudes.

  18. Saddle-node states in the spectra of HCO and DCO: a periodic orbit classication of vibrational levels

    E-print Network

    Farantos, Stavros C.

    Saddle-node states in the spectra of HCO and DCO: a periodic orbit classi®cation of vibrational isotopomer DCO are analyzed in terms of periodic orbits (POs) and continuation/bifurcation diagrams. Both by counting the nodes along the three coordinate axes; therefore, many of the assignments given in Table 1

  19. Orbital Debris Engineering Model (ORDEM) v.3

    NASA Technical Reports Server (NTRS)

    Matney, Mark; Krisko, Paula; Xu, Yu-Lin; Horstman, Matthew

    2013-01-01

    A model of the manmade orbital debris environment is required by spacecraft designers, mission planners, and others in order to understand and mitigate the effects of the environment on their spacecraft or systems. A manmade environment is dynamic, and can be altered significantly by intent (e.g., the Chinese anti-satellite weapon test of January 2007) or accident (e.g., the collision of Iridium 33 and Cosmos 2251 spacecraft in February 2009). Engineering models are used to portray the manmade debris environment in Earth orbit. The availability of new sensor and in situ data, the re-analysis of older data, and the development of new analytical and statistical techniques has enabled the construction of this more comprehensive and sophisticated model. The primary output of this model is the flux [#debris/area/time] as a function of debris size and year. ORDEM may be operated in spacecraft mode or telescope mode. In the former case, an analyst defines an orbit for a spacecraft and "flies" the spacecraft through the orbital debris environment. In the latter case, an analyst defines a ground-based sensor (telescope or radar) in terms of latitude, azimuth, and elevation, and the model provides the number of orbital debris traversing the sensor's field of view. An upgraded graphical user interface (GUI) is integrated with the software. This upgraded GUI uses project-oriented organization and provides the user with graphical representations of numerous output data products. These range from the conventional flux as a function of debris size for chosen analysis orbits (or views), for example, to the more complex color-contoured two-dimensional (2D) directional flux diagrams in local spacecraft elevation and azimuth.

  20. Architecture flow diagrams under teamwork reg sign

    SciTech Connect

    Nicinski, T.

    1992-02-01

    The Teamwork CASE tool allows Data Flow Diagrams (DFDs) to be maintained for structured analysis. Fermilab has extended teamwork under UNIX{trademark} to permit Hatley and Pirbhai Architecture Flow Diagrams (AFDs) to be associated with DFDs and subsequently maintained. This extension, called TWKAFD, allows a user to open an AFD, graphically edit it, and replace it into a TWKAFD maintained library. Other aspects of Hatley and Pirbhai's methodology are supported. This paper presents a quick tutorial on Architecture Diagrams. It then describes the user's view of TWKAFD, the experience incorporating it into teamwork, and the successes with using the Architecture Diagram methodology along with the shortcomings of using the teamwork/TWKAFD tool. 8 refs.

  1. An Improved Mnemonic Diagram for Thermodynamic Relationships.

    ERIC Educational Resources Information Center

    Rodriguez, Joaquin; Brainard, Alan J.

    1989-01-01

    Considers pressure, volume, entropy, temperature, Helmholtz free energy, Gibbs free energy, enthalpy, and internal energy. Suggests the mnemonic diagram is for use with simple systems that are defined as macroscopically homogeneous, isotropic, uncharged, and chemically inert. (MVL)

  2. Innovation through Visualisation Requirements Engineering Diagrams

    E-print Network

    Salustri, Filippo A.

    of performance How can you ensure your new products are as good as they can be? 34 Planetary Gear System Losses Transmit Reaction Forces Withstand Internal Forces Planetary Gear System Which of these diagrams

  3. Interfaces for creating quantitative conceptual diagrams

    E-print Network

    Stewart, Robin S. (Robin Scott)

    2008-01-01

    Modern chart-making, illustration, and mathematical tools poorly support the use of conceptual components in quantitative graphs such as Economics diagrams. The substantial time those tools require to achieve the desired ...

  4. Some Geometric Aspects of the Ternary Diagram.

    ERIC Educational Resources Information Center

    Philip, G. M.; Watson, D. F.

    1989-01-01

    Uses the process of normalization in the Cartesian coordinate system which entails radial projection onto a transect to compare different compositions of minerals. Warns that the ternary diagram should not be used as a framework for calculations. (MVL)

  5. Free energy diagrams for protein function.

    PubMed

    Nussinov, Ruth; Tsai, Chung-Jung

    2014-03-20

    Simplified representations can be powerful. Two common examples are sequence logos and ribbon diagrams. Both have been extraordinarily successful in capturing complex static features of sequences and structures. Capturing function is challenging, since activation involves triggered dynamic shifts between ON and OFF states. Here, we show that simple funnel drawings can capture and usefully portray proteins by their cellular triggering mechanism. The funnel shape around the proteins' native states can describe mechanisms of upstream signal integration and downstream response. "Function diagrams" are important: they can combine diverse biochemical data to visually distinguish among activation (or recruitment) mechanisms and tag proteins in cellular networks, clarifying their mechanism at a glance. We create templates for function classification and suggest that they can extend signaling pathway maps. Of note, the diagrams describe free energy landscapes; thus, they can be quantified. We name our dynamic free-energy diagrams dFEDs. PMID:24508196

  6. Revised Diagnostic Diagrams for Planetary Nebulae

    E-print Network

    H. Riesgo; J. A. López

    2006-02-08

    Diagnostic diagrams of electron density - excitation for a sample of 613 planetary nebulae are presented. The present extensive sample allows the definition of new statistical limits for the distribution of planetary nebulae in the log [Ha/[SII

  7. Massive Feynman diagrams and inverse binomial sums

    E-print Network

    A. I. Davydychev; M. Yu. Kalmykov

    2004-10-12

    When calculating higher terms of the epsilon-expansion of massive Feynman diagrams, one needs to evaluate particular cases of multiple inverse binomial sums. These sums are related to the derivatives of certain hypergeometric functions with respect to their parameters. Exploring this connection and using it together with an approach based on generating functions, we analytically calculate a number of such infinite sums, for an arbitrary value of the argument which corresponds to an arbitrary value of the off-shell external momentum. In such a way, we find a number of new results for physically important Feynman diagrams. Considered examples include two-loop two- and three-point diagrams, as well as three-loop vacuum diagrams with two different masses. The results are presented in terms of generalized polylogarithmic functions. As a physical example, higher-order terms of the epsilon-expansion of the polarization function of the neutral gauge bosons are constructed.

  8. Approximating Minimization Diagrams and Generalized Proximity Search

    E-print Network

    Har-Peled, Sariel

    is a fundamental task used in numerous domains including machine learning, clustering, document retrieval with apex at (pi, 0)). Clearly the NN problem is to eval- uate the minimization diagram of the functions

  9. Phase diagram to design passive nanostructures

    E-print Network

    Lee, Jeng Yi

    2015-01-01

    A phase diagram, defined by the amplitude square and phase of scattering coefficients for absorption cross-section in each individual channel, is introduced as a universal map on the electromagnetic properties for passive scatterers. General physical bounds are naturally revealed based on the intrinsic power conservation in a passive scattering system, entailing power competitions among scattering, absorption, and extinction. Exotic scattering and absorption phenomena, from resonant scattering, invisible cloaking, coherent perfect absorber, and subwavelength superscattering can all be illustrated in this phase diagram. With electrically small core-shell scatterers as an example, we demonstrate a systematic method to design field-controllable structures based on the allowed trajectories in the phase diagram. The proposed phase diagram not only provides a simple tool to design optical devices but also promotes a deep understanding on Mie's scattering theory.

  10. Minimum Energy Diagrams for Multieffect Distillation Arrangements

    E-print Network

    Skogestad, Sigurd

    Minimum Energy Diagrams for Multieffect Distillation Arrangements Hilde K. Engelien and Sigurd distillation arrangements for separating a ternary mixture have been considered. The focus is on a heat-integrated complex distillation configuration, called a multieffect prefractionator arrangement. The comparison

  11. Communicating Phylogeny: Evolutionary Tree Diagrams in Museums

    E-print Network

    MacDonald, Teresa; Wiley, Edward O.

    2012-01-01

    Tree of life diagrams are graphic representations of phylogeny—the evolutionary history and relationships of lineages—and as such these graphics have the potential to convey key evolutionary ideas and principles to a variety ...

  12. High Harmonic Generation from Multiple Orbitals in N2

    SciTech Connect

    McFarland, B.; Farrell, Joseph P.; Bucksbaum, Philip H.; Guehr, Markus; /SLAC, Pulse /Stanford U., Phys. Dept.

    2009-03-05

    Molecular electronic states energetically below the highest occupied molecular orbital (HOMO) should contribute to laser-driven high harmonic generation (HHG), but this behavior has not been observed previously. Our measurements of the HHG spectrum of N{sub 2} molecules aligned perpendicular to the laser polarization showed a maximum at the rotational half-revival. This feature indicates the influence of electrons occupying the orbital just below the N{sub 2} HOMO, referred to as the HOMO-1. Such observations of lower-lying orbitals are essential to understanding subfemtosecond/subangstrom electronic motion in laser-excited molecules.

  13. A Hubble Diagram for Quasars

    NASA Astrophysics Data System (ADS)

    Risaliti, G.; Lusso, E.

    2015-12-01

    We present a new method to test the ?CDM cosmological model and to estimate cosmological parameters based on the nonlinear relation between the ultraviolet and X-ray luminosities of quasars. We built a data set of 1138 quasars by merging several samples from the literature with X-ray measurements at 2 keV and SDSS photometry, which was used to estimate the extinction-corrected 2500 Å flux. We obtained three main results: (1) we checked the nonlinear relation between X-ray and UV luminosities in small redshift bins up to z? 6, confirming that the relation holds at all redshifts with the same slope; (2) we built a Hubble diagram for quasars up to z? 6, which is well matched to that of supernovae in the common z = 0–1.4 redshift interval and extends the test of the cosmological model up to z? 6; and (3) we showed that this nonlinear relation is a powerful tool for estimating cosmological parameters. Using the present data and assuming a ?CDM model, we obtain {{{? }}}M = 0.22{}-0.08+0.10 and {{{? }}}{{? }} = 0.92{}-0.30+0.18 ({{{? }}}M = 0.28 ± 0.04 and {{{? }}}{{? }} = 0.73 +/- 0.08 from a joint quasar-SNe fit). Much more precise measurements will be achieved with future surveys. A few thousand SDSS quasars already have serendipitous X-ray observations from Chandra or XMM-Newton, and at least 100,000 quasars with UV and X-ray data will be made available by the extended ROentgen Survey with an Imaging Telescope Array all-sky survey in a few years. The Euclid, Large Synoptic Survey Telescope, and Advanced Telescope for High ENergy Astrophysics surveys will further increase the sample size to at least several hundred thousand. Our simulations show that these samples will provide tight constraints on the cosmological parameters and will allow us to test for possible deviations from the standard model with higher precision than is possible today.

  14. Penrose Diagram for a Transient Black Hole

    E-print Network

    James Lindesay; Paul Sheldon

    2010-06-18

    A Penrose diagram is constructed for a spatially coherent black hole that smoothly begins an accretion, then excretes symmetrically as measured by a distant observer, with the initial and final states described by a metric of Minkowski form. Coordinate curves on the diagram are computationally derived. Causal relationships between space-time regions are briefly discussed. The life cycle of the black hole demonstrably leaves asymptotic observers in an unaltered Minkowski space-time of uniform conformal scale.

  15. A universal structured-design diagramer

    NASA Technical Reports Server (NTRS)

    1981-01-01

    Program (FLOWCHARTER) generates standardized flowcharts and concordances for development and debugging of programs in any language. User describes programming-language grammar, providing syntax rules in Backus-Naur form (BNF), list of semantic rules, and set of concordance rules. Once grammar is described, user supplies only source code of program to be diagrammed. FLOWCHARTER automatically produces flow diagram and concordance. Source code for program is written for PASCAL Release 2 compiler, as distributed by University of Minnesota.

  16. An analysis of Newton's projectile diagram

    NASA Astrophysics Data System (ADS)

    Topper, D.; Vincent, D. E.

    1999-01-01

    Newton's famous mountain projectile diagram, reproduced in countless science books, is analysed in detail - mathematically, graphically, and historically - perhaps for the first time. A study of the relationship between this diagram from Newton's On the System of the World and the written texts on projectile motion in this book and in the Principia reveals an ambiguity in Newton's presentation. We propose an explanation of the ambiguity based on an exploration of its roots in Newton's thought.

  17. Fluctuations and the QCD phase diagram

    SciTech Connect

    Schaefer, B.-J.

    2012-06-15

    In this contribution the role of quantum fluctuations for the QCD phase diagram is discussed. This concerns in particular the importance of the matter back-reaction to the gluonic sector. The impact of these fluctuations on the location of the confinement/deconfinement and the chiral transition lines as well as their interrelation are investigated. Consequences of our findings for the size of a possible quarkyonic phase and location of a critical endpoint in the phase diagram are drawn.

  18. Preliminary Study of Impulse-Momentum Diagrams

    NASA Astrophysics Data System (ADS)

    Rosengrant, David; Mzoughi, Taha

    2008-10-01

    In this paper we present a new representation to help students learn about momentum, impulse and conservation of momentum which we call an Impulse-Momentum Diagram. We include a description of this diagram as well as examples of how instructors can use them in the classroom. Next we present preliminary quantitative and qualitative data of a study we conducted where students used these representations. Our final analysis shows how students benefited from these representations.

  19. Orbit Determination of the Lunar Reconnaissance Orbiter

    NASA Technical Reports Server (NTRS)

    Mazarico, Erwan; Rowlands, D. D.; Neumann, G. A.; Smith, D. E.; Torrence, M. H.; Lemoine, F. G.; Zuber, M. T.

    2011-01-01

    We present the results on precision orbit determination from the radio science investigation of the Lunar Reconnaissance Orbiter (LRO) spacecraft. We describe the data, modeling and methods used to achieve position knowledge several times better than the required 50-100m (in total position), over the period from 13 July 2009 to 31 January 2011. In addition to the near-continuous radiometric tracking data, we include altimetric data from the Lunar Orbiter Laser Altimeter (LOLA) in the form of crossover measurements, and show that they strongly improve the accuracy of the orbit reconstruction (total position overlap differences decrease from approx.70m to approx.23 m). To refine the spacecraft trajectory further, we develop a lunar gravity field by combining the newly acquired LRO data with the historical data. The reprocessing of the spacecraft trajectory with that model shows significantly increased accuracy (approx.20m with only the radiometric data, and approx.14m with the addition of the altimetric crossovers). LOLA topographic maps and calibration data from the Lunar Reconnaissance Orbiter Camera were used to supplement the results of the overlap analysis and demonstrate the trajectory accuracy.

  20. Pressure-enthalpy diagrams for alternative refrigerants

    SciTech Connect

    Chen, J.; Kruse, H.

    1996-10-01

    Thermodynamic diagrams, particularly log(p)-h diagrams, have become very convenient tools for refrigeration and air-conditioning industries. To promote alternative refrigerants-related development and application, it is urgently required to provide the industries with reliable engineering diagrams for the most promising candidate refrigerants. A computer program has been developed for automatically producing log(p)-h diagrams for alternative refrigerants. The Lee Kesler Ploecker (LKP) equation of state has been used to calculate thermodynamic data. Some modifications have been made to the LKP to improve the calculation convergency. In this paper three sample diagrams for R134a, a binary R410A and a ternary R407B which have been enclosed and analyzed. To investigate the LKP calculation accuracy details, an extensive deviation analysis has been made for R134a. For mixed refrigerants, good calculation accuracy was achieved by optimizing the binary interactive parameters. The system can produce log(p)-h diagrams with reliable accuracy, high quality, and flexibility to meet any size and color requirements.

  1. Introducing Earth's Orbital Eccentricity

    NASA Astrophysics Data System (ADS)

    Oostra, Benjamin

    2015-12-01

    Most students know that planetary orbits, including Earth's, are elliptical; that is Kepler's first law, and it is found in many science textbooks. But quite a few are mistaken about the details, thinking that the orbit is very eccentric, or that this effect is somehow responsible for the seasons. In fact, the Earth's orbital eccentricity is small, and its only effect on the seasons is their unequal durations. Here I show a pleasant way to guide students to the actual value of Earth's orbital eccentricity, starting from the durations of the four seasons. The date of perihelion is also found.

  2. Family of Orbiters

    NASA Technical Reports Server (NTRS)

    2008-01-01

    This image shows the paths of three spacecraft currently in orbit around Mars, as well as the path by which NASA's Phoenix Mars Lander will approach and land on the planet. The t-shaped crosses show where the orbiters will be when Phoenix enters the atmosphere, while the x-shaped crosses show their location at landing time.

    All three orbiters, NASA's Mars Reconnaissance Orbiter, NASA's Mars Odyssey and the European Space Agency's Mars Express, will be monitoring Phoenix during the final steps of its journey to the Red Planet.

    Phoenix will land just south of Mars's north polar ice cap.

  3. Ghost orbit spectroscopy

    SciTech Connect

    Bhullar, A. S.; Bluemel, R.; Koch, P. M.

    2006-01-15

    Direct periodic-orbit expansions of individual spectral eigenvalues is a new direction in quantum mechanics. Using a unitary S-matrix theory, we present exact, convergent, integral-free ghost orbit expansions of spectral eigenvalues for a step potential in the tunneling regime. We suggest an experiment to extract ghost orbit information from measured spectra in the tunneling regime (ghost orbit spectroscopy). We contrast our unitary, convergent theory with a recently published nonunitary, divergent theory [Yu. Dabaghian and R. Jensen, Eur. J. Phys. 26, 423 (2005)].

  4. Orbital Debris: A Chronology

    NASA Technical Reports Server (NTRS)

    Portree, Davis S. F. (Editor); Loftus, Joseph P., Jr. (Editor)

    1999-01-01

    This chronology covers the 37-year history of orbital debris concerns. It tracks orbital debris hazard creation, research, observation, experimentation, management, mitigation, protection, and policy. Included are debris-producing, events; U.N. orbital debris treaties, Space Shuttle and space station orbital debris issues; ASAT tests; milestones in theory and modeling; uncontrolled reentries; detection system development; shielding development; geosynchronous debris issues, including reboost policies: returned surfaces studies, seminar papers reports, conferences, and studies; the increasing effect of space activities on astronomy; and growing international awareness of the near-Earth environment.

  5. PC-402 Pioneer Venus orbiter spacecraft mission operational characteristics document

    NASA Technical Reports Server (NTRS)

    Barker, F. C.; Butterworth, L. W.; Daniel, R. E.; Drean, R. J.; Filetti, K. A.; Fisher, J. N.; Nowak, L. A.; Porzucki, J.; Salvatore, J. O.; Tadler, G. A.

    1978-01-01

    The operational characteristics of the Orbiter spacecraft and its subsystems are described. In extensive detail. Description of the nominal phases, system interfaces, and the capabilities and limitations of system level performance are included along with functional and operational descriptions at the subsystem and unit level the subtleties of nominal operation as well as detailed capabilities and limitations beyond nominal performance are discussed. A command and telemetry logic flow diagram for each subsystem is included. Each diagram encountered along each command signal path into, and each telemetry signal path out of the subsystem. Normal operating modes that correspond to the performance of specific functions at the time of specific events in the mission are also discussed. Principal backup means of performing the normal Orbiter operating modes are included.

  6. Illustrating Concepts in Physical Organic Chemistry with 3D Printed Orbitals

    ERIC Educational Resources Information Center

    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…

  7. Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations

    E-print Network

    Hammes-Schiffer, Sharon

    Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects 26 March 2002; accepted 30 May 2002 The nuclear-electronic orbital NEO method for the calculation of mixed nuclear-electronic wave functions is presented. Both electronic and nuclear molecular orbitals

  8. Weyl group orbits on Kac-Moody root systems

    NASA Astrophysics Data System (ADS)

    Carbone, Lisa; Conway, Alexander; Freyn, Walter; Penta, Diego

    2014-11-01

    Let D be a Dynkin diagram and let \\Pi =\\{{{? }1},...,{{? }\\ell }\\} be the simple roots of the corresponding Kac-Moody root system. Let h denote the Cartan subalgebra, let W denote the Weyl group and let ? denote the set of all roots. The action of W on h, and hence on ?, is the discretization of the action of the Kac-Moody algebra. Understanding the orbit structure of W on ? is crucial for many physical applications. We show that for i\

  9. Moon Lunar Orbiter - Lunar Orbiter III

    NASA Technical Reports Server (NTRS)

    1967-01-01

    The hidden or dark side of the Moon was taken by Lunar Orbiter III During its mission to photograph potential lunar-landing sites for Apollo missions. Photograph published in Winds of Change, 75th Anniversary NASA publication (page 94), by James Schultz.

  10. Orbital Shape Representations.

    ERIC Educational Resources Information Center

    Kikuchi, Osamu; Suzuki, Keizo

    1985-01-01

    Discusses the use of orbital shapes for instructional purposes, emphasizing that differences between polar, contour, and three-dimensional plots must be made clear to students or misconceptions will occur. Also presents three-dimensional contour surfaces for the seven 4f atomic orbitals of hydrogen and discusses their computer generation. (JN)

  11. Analyzing Shuttle Orbiter Trajectories

    NASA Technical Reports Server (NTRS)

    Lear, W. M.

    1986-01-01

    LRBET4 program best-estimated-of-trajectory (BET) calculation for post-flight trajectory analysis of Shuttle orbiter. Produces estimated measurements for comparing predicted and actual trajectory of Earth-orbiting spacecraft. Kalman filter and smoothing filter applied to input data to estimate state vector, reduce noise, and produce BET. LRBET4 written in FORTRAN IV for batch execution.

  12. Layout Metrics for Euler Diagrams Jean Flower1

    E-print Network

    Kent, University of

    the choice of weightings for a useful combination of the metrics. Keywords: Euler diagrams, graph drawing that some diagrams become invalid because they have "disconnected zones". An atomic Euler diagram has for smoothing atomic Euler diagrams, although the principles of the aesthetics and metrics work equally for non-atomic

  13. Science Visual Literacy: Learners' Perceptions and Knowledge of Diagrams

    ERIC Educational Resources Information Center

    McTigue, Erin M.; Flowers, Amanda C.

    2011-01-01

    Constructing meaning from science texts relies not only on comprehending the words but also the diagrams and other graphics. The goal of this study was to explore elementary students' perceptions of science diagrams and their skills related to diagram interpretation. 30 students, ranging from second grade through middle school, completed a diagram

  14. 49 CFR 1152.10 - System diagram map.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ...2010-10-01 false System diagram map. 1152.10 Section 1152.10 Transportation...Diagram § 1152.10 System diagram map. (a) Each carrier shall prepare a diagram of its rail system on a map, designating all lines in its...

  15. Fragments of Spider Diagrams of Order and their Relative Expressiveness

    E-print Network

    Kent, University of

    Fragments of Spider Diagrams of Order and their Relative Expressiveness Aidan Delaney1 , Gem of Euler diagrams to be investigated. We consider the expressiveness of spider diagrams of order (SDoO), which extend spider diagrams by including syntax that provides ordering information between elements

  16. Evolution of HR Diagrams So as a cluster ages, the

    E-print Network

    Barnes, Joshua Edward

    Evolution of HR Diagrams So as a cluster ages, the main sequence `burns down' in order. lifetime Diagram to Determine the Age of a Star Cluster #12;Evolution of HR Diagrams So as a cluster ages, the main of plotting stars, we represent them with a line of constant age. Using the H-R Diagram to Determine the Age

  17. Computation of Voronoi Diagrams and Delaunay Triangulation via Parametric Linear

    E-print Network

    Cambridge, University of

    Computation of Voronoi Diagrams and Delaunay Triangulation via Parametric Linear Programming Sasa V triangulation or the Voronoi Diagram of an arbitrary set of points S in Rn . 1 Introduction It is the purpose], Voronoi diagrams and De- launay triangulations. Voronoi diagrams, Dirichlet tesselations and Delaunay

  18. Fishbone Diagrams: Organize Reading Content with a "Bare Bones" Strategy

    ERIC Educational Resources Information Center

    Clary, Renee; Wandersee, James

    2010-01-01

    Fishbone diagrams, also known as Ishikawa diagrams or cause-and-effect diagrams, are one of the many problem-solving tools created by Dr. Kaoru Ishikawa, a University of Tokyo professor. Part of the brilliance of Ishikawa's idea resides in the simplicity and practicality of the diagram's basic model--a fish's skeleton. This article describes how…

  19. Mars Climate Orbiter

    NASA Technical Reports Server (NTRS)

    1998-01-01

    The purpose of this mission is to study the climate history and the water distribution of Mars. Beautiful panoramic views of the shuttle on the launch pad, engine ignition, Rocket launch, and the separation and burnout of the Solid Rocket Boosters are shown. The footage also includes an animation of the mission. Detailed views of the path that the Orbiter traversed were shown. Once the Orbiter lands on the surface of Mars, it will dig a six to eight inch hole and collect samples from the planets' surface. The animation also included the prospective return of the Orbiter to Earth over the desert of Utah. The remote sensor on the Orbiter helps in finding the exact location of the Orbiter so that scientists may collect the sample and analyze it.

  20. Remote Controlled Orbiter Capability

    NASA Technical Reports Server (NTRS)

    Garske, Michael; delaTorre, Rafael

    2007-01-01

    The Remote Control Orbiter (RCO) capability allows a Space Shuttle Orbiter to perform an unmanned re-entry and landing. This low-cost capability employs existing and newly added functions to perform key activities typically performed by flight crews and controllers during manned re-entries. During an RCO landing attempt, these functions are triggered by automation resident in the on-board computers or uplinked commands from flight controllers on the ground. In order to properly route certain commands to the appropriate hardware, an In-Flight Maintenance (IFM) cable was developed. Currently, the RCO capability is reserved for the scenario where a safe return of the crew from orbit may not be possible. The flight crew would remain in orbit and await a rescue mission. After the crew is rescued, the RCO capability would be used on the unmanned Orbiter in an attempt to salvage this national asset.

  1. Non-planar on-shell diagrams

    NASA Astrophysics Data System (ADS)

    Franco, Sebastián; Galloni, Daniele; Penante, Brenda; Wen, Congkao

    2015-06-01

    We initiate a systematic study of non-planar on-shell diagrams in SYM and develop powerful technology for doing so. We introduce canonical variables generalizing face variables, which make the d log form of the on-shell form explicit. We make significant progress towards a general classification of arbitrary on-shell diagrams by means of two classes of combinatorial objects: generalized matching and matroid polytopes. We propose a boundary measurement that connects general on-shell diagrams to the Grassmannian. Our proposal exhibits two important and non-trivial properties: positivity in the planar case and it matches the combinatorial description of the diagrams in terms of generalized matroid polytopes. Interestingly, non-planar diagrams exhibit novel phenomena, such as the emergence of constraints on Plücker coordinates beyond Plücker relations when deleting edges, which are neatly captured by the generalized matching and matroid polytopes. This behavior is tied to the existence of a new type of poles in the on-shell form at which combinations of Plücker coordinates vanish. Finally, we introduce a prescription, applicable beyond the MHV case, for writing the on-shell form as a function of minors directly from the graph.

  2. On phase diagrams of magnetic reconnection

    SciTech Connect

    Cassak, P. A.; Drake, J. F.

    2013-06-15

    Recently, “phase diagrams” of magnetic reconnection were developed to graphically organize the present knowledge of what type, or phase, of reconnection is dominant in systems with given characteristic plasma parameters. Here, a number of considerations that require caution in using the diagrams are pointed out. First, two known properties of reconnection are omitted from the diagrams: the history dependence of reconnection and the absence of reconnection for small Lundquist number. Second, the phase diagrams mask a number of features. For one, the predicted transition to Hall reconnection should be thought of as an upper bound on the Lundquist number, and it may happen for considerably smaller values. Second, reconnection is never “slow,” it is always “fast” in the sense that the normalized reconnection rate is always at least 0.01. This has important implications for reconnection onset models. Finally, the definition of the relevant Lundquist number is nuanced and may differ greatly from the value based on characteristic scales. These considerations are important for applications of the phase diagrams. This is demonstrated by example for solar flares, where it is argued that it is unlikely that collisional reconnection can occur in the corona.

  3. Students' Understanding of Diagrams for Solving Word Problems: A Framework for Assessing Diagram Proficiency

    ERIC Educational Resources Information Center

    Poch, Apryl L.; van Garderen, Delinda; Scheuermann, Amy M.

    2015-01-01

    A visual representation, such as a diagram, can be a powerful strategy for solving mathematical word problems. However, using a representation to solve mathematical word problems is not as simple as it seems! Many students with learning disabilities struggle to use a diagram effectively and efficiently. This article provides a framework for…

  4. 2. Oracle Designer I: ER-Diagrams 2-1 Part 2: ER-Diagrams

    E-print Network

    Brass, Stefan

    2. Oracle Designer I: ER-Diagrams 2-1 Part 2: ER-Diagrams in Oracle Designer References: · Barker. · Koletzke/Dorsey: Oracle Designer Handbook, 2nd Edition. ORACLE Press, 1998, ISBN 0-07-882417-6, ca. $40. · A. Lulushi: Inside Oracle Designer/2000. Prentice Hall, 1998, ISBN 0-13-849753-2, ca. $50. · Oracle

  5. Orbital Causes of Incomitant Strabismus

    PubMed Central

    Lueder, Gregg T.

    2015-01-01

    Strabismus may result from abnormal innervation, structure, or function of the extraocular muscles. Abnormalities of the orbital bones or masses within the orbit may also cause strabismus due to indirect effects on the extraocular muscles. This paper reviews some disorders of the orbit that are associated with strabismus, including craniofacial malformations, orbital masses, trauma, and anomalous orbital structures. PMID:26180465

  6. Fingerprints of spin-orbital entanglement in transition metal oxides

    E-print Network

    Andrzej M. Ole?

    2012-07-12

    The concept of spin-orbital entanglement on superexchange bonds in transition metal oxides is introduced and explained on several examples. It is shown that spin-orbital entanglement in superexchange models destabilizes the long-range (spin and orbital) order and may lead either to a disordered spin-liquid state or to novel phases at low temperature which arise from strongly frustrated interactions. Such novel ground states cannot be described within the conventionally used mean field theory which separates spin and orbital degrees of freedom. Even in cases where the ground states are disentangled, spin-orbital entanglement occurs in excited states and may become crucial for a correct description of physical properties at finite temperature. As an important example of this behaviour we present spin-orbital entanglement in the $R$VO$_3$ perovskites, with $R$=La,Pr,...,Yb,Lu, where such finite temperature properties of these compounds can be understood only using entangled states: ($i$) thermal evolution of the optical spectral weights, ($ii$) the dependence of transition temperatures for the onset of orbital and magnetic order on the ionic radius in the phase diagram of the $R$VO$_3$ perovskites, and ($iii$) dimerization observed in the magnon spectra for the $C$-type antiferromagnetic phase of YVO$_3$. Finally, it is shown that joint spin-orbital excitations in an ordered phase with coexisting antiferromagnetic and alternating orbital order introduces topological constraints for the hole propagation and will thus radically modify transport properties in doped Mott insulators where hole motion implies simultaneous spin and orbital excitations.

  7. Harmonically excited orbital variations

    SciTech Connect

    Morgan, T.

    1985-08-06

    Rephrasing the equations of motion for orbital maneuvers in terms of Lagrangian generalized coordinates instead of Newtonian rectangular cartesian coordinates can make certain harmonic terms in the orbital angular momentum vector more readily apparent. In this formulation the equations of motion adopt the form of a damped harmonic oscillator when torques are applied to the orbit in a variationally prescribed manner. The frequencies of the oscillator equation are in some ways unexpected but can nonetheless be exploited through resonant forcing functions to achieve large secular variations in the orbital elements. Two cases are discussed using a circular orbit as the control case: (1) large changes in orbital inclination achieved by harmonic excitation rather than one impulsive velocity change, and (2) periodic and secular changes to the longitude of the ascending node using both stable and unstable excitation strategies. The implications of these equations are also discussed for both artificial satellites and natural satellites. For the former, two utilitarian orbits are suggested, each exploiting a form of harmonic excitation. 5 refs.

  8. Orbit Stabilization of Nanosat

    SciTech Connect

    JOHNSON,DAVID J.

    1999-12-01

    An algorithm is developed to control a pulsed {Delta}V thruster on a small satellite to allow it to fly in formation with a host satellite undergoing time dependent atmospheric drag deceleration. The algorithm uses four short thrusts per orbit to correct for differences in the average radii of the satellites due to differences in drag and one thrust to symmetrize the orbits. The radial difference between the orbits is the only input to the algorithm. The algorithm automatically stabilizes the orbits after ejection and includes provisions to allow azimuthal positional changes by modifying the drag compensation pulses. The algorithm gives radial and azimuthal deadbands of 50 cm and 3 m for a radial measurement accuracy of {+-} 5 cm and {+-} 60% period variation in the drag coefficient of the host. Approaches to further reduce the deadbands are described. The methodology of establishing a stable orbit after ejection is illustrated in an appendix. The results show the optimum ejection angle to minimize stabilization thrust is upward at 86{sup o} from the orbital velocity. At this angle the stabilization velocity that must be supplied by the thruster is half the ejection velocity. An ejection velocity of 0.02 m/sat 86{sup o} gives an azimuthal separation after ejection and orbit stabilization of 187 m. A description of liquid based gas thrusters suitable for the satellite control is included in an appendix.

  9. Calculations of penguin diagrams in B decays

    E-print Network

    Cai-Dian Lu; Da-Xin Zhang

    1997-04-07

    We analyze the effects of the space-like penguin diagrams in two body B decays $B^-\\to K^-{\\bar K}^0$ and $B^-\\to \\pi^-{\\bar K}^0$. Special attention is paid to the operator $Q_6$, whose contribution is large in the BSW model, but vanishes in the PQCD method in the approximation of neglecting the masses in the final states. Suppressions of the space-like penguin diagrams are found in the PQCD method, which implies that the contributions of the space-like penguins are small compared to those of the time-like penguins.

  10. Glass and liquid phase diagram of a polyamorphic monatomic system

    NASA Astrophysics Data System (ADS)

    Reisman, Shaina; Giovambattista, Nicolas

    2013-02-01

    We perform out-of-equilibrium molecular dynamics (MD) simulations of a monatomic system with Fermi-Jagla (FJ) pair potential interactions. This model system exhibits polyamorphism both in the liquid and glass state. The two liquids, low-density (LDL) and high-density liquid (HDL), are accessible in equilibrium MD simulations and can form two glasses, low-density (LDA) and high-density amorphous (HDA) solid, upon isobaric cooling. The FJ model exhibits many of the anomalous properties observed in water and other polyamorphic liquids and thus, it is an excellent model system to explore qualitatively the thermodynamic properties of such substances. The liquid phase behavior of the FJ model system has been previously characterized. In this work, we focus on the glass behavior of the FJ system. Specifically, we perform systematic isothermal compression and decompression simulations of LDA and HDA at different temperatures and determine "phase diagrams" for the glass state; these phase diagrams varying with the compression/decompression rate used. We obtain the LDA-to-HDA and HDA-to-LDA transition pressure loci, PLDA-HDA(T) and PHDA-LDA(T), respectively. In addition, the compression-induced amorphization line, at which the low-pressure crystal (LPC) transforms to HDA, PLPC-HDA(T), is determined. As originally proposed by Poole et al. [Phys. Rev. E 48, 4605 (1993)], 10.1103/PhysRevE.48.4605 simulations suggest that the PLDA-HDA(T) and PHDA-LDA(T) loci are extensions of the LDL-to-HDL and HDL-to-LDL spinodal lines into the glass domain. Interestingly, our simulations indicate that the PLPC-HDA(T) locus is an extension, into the glass domain, of the LPC metastability limit relative to the liquid. We discuss the effects of compression/decompression rates on the behavior of the PLDA-HDA(T), PHDA-LDA(T), PLPC-HDA(T) loci. The competition between glass polyamorphism and crystallization is also addressed. At our "fast rate," crystallization can be partially suppressed and the glass phase diagram can be related directly with the liquid phase diagram. However, at our "slow rate," crystallization cannot be prevented at intermediate temperatures, within the glass region. In these cases, multiple crystal-crystal transformations are found upon compression/decompression (polymorphism).

  11. Tracing Planet Orbits with WFIRST

    NASA Astrophysics Data System (ADS)

    Bryden, Geoffrey

    2015-08-01

    The WFIRST mission will directly image planets around nearby stars with a goal of not only detecting planets, but, more importantly, of characterizing their properties. Visible-light spectra will measure molecular abundances in planet atmospheres, while series of images will trace planetary orbits. Independent radial velocity measurements are needed to determine each planet's mass. This study considers the ability of a combined set of data - radial velocity plus direct-imaging astrometry - to constrain both the planet mass and its phase of illumination during each observation. The addition of pre- and post-mission radial velocity measurements in some cases allows for fewer WFIRST observations, maximizing the overall science yield of the mission.

  12. Orbit Determination Issues for Libration Point Orbits

    NASA Technical Reports Server (NTRS)

    Beckman, Mark; Bauer, Frank (Technical Monitor)

    2002-01-01

    Libration point mission designers require knowledge of orbital accuracy for a variety of analyses including station keeping control strategies, transfer trajectory design, and formation and constellation control. Past publications have detailed orbit determination (OD) results from individual libration point missions. This paper collects both published and unpublished results from four previous libration point missions (ISEE (International Sun-Earth Explorer) -3, SOHO (Solar and Heliospheric Observatory), ACE (Advanced Composition Explorer) and MAP (Microwave Anisotropy Probe)) supported by Goddard Space Flight Center's Guidance, Navigation & Control Center. The results of those missions are presented along with OD issues specific to each mission. All past missions have been limited to ground based tracking through NASA ground sites using standard range and Doppler measurement types. Advanced technology is enabling other OD options including onboard navigation using seaboard attitude sensors and the use of the Very Long Baseline Interferometry (VLBI) measurement Delta Differenced One-Way Range (DDOR). Both options potentially enable missions to reduce coherent dedicated tracking passes while maintaining orbital accuracy. With the increased projected loading of the DSN (Deep Space Network), missions must find alternatives to the standard OD scenario.

  13. Orbit Determination Issues for Libration Point Orbits

    NASA Technical Reports Server (NTRS)

    Beckman, Mark; Bauer, Frank (Technical Monitor)

    2002-01-01

    Libration point mission designers require knowledge of orbital accuracy for a variety of analyses including station keeping control strategies, transfer trajectory design, and formation and constellation control. Past publications have detailed orbit determination (OD) results from individual notation point missions. This paper collects both published and unpublished results from four previous notation point missions (ISEE-3, SOHO, ACE and MAP) supported by Goddard Space Flight Center's Guidance, Navigation & Control Center. The results of those missions are presented along with OD issues specific to each mission. All past missions have been limited to ground based tracking through NASA ground sites using standard marine and Doppler measurement types. Advanced technology is enabling other OD options including onboard navigation using onboard attitude sensors and the use of the Very Long Baseline Interferometry (VLBI) measurement Delta Differenced One-Way Range (DDOR). Both options potentially enable missions to reduce coherent dedicated tracking passes while maintaining orbital accuracy. With the increased projected loading of the DSN, missions must find alternatives to the standard OD scenario.

  14. The Orbiting Carbon Observatory mission

    NASA Technical Reports Server (NTRS)

    Crisp, David; Johnson, Christyl

    2003-01-01

    The Orbiting Carbon Observatory (OCO) mission was selected by NASA's Office of Earth Science as the fifth mission in its Earth System Science Pathfinder (ESSP) Program. OCO will make the first global, space-based measurements of atmospheric CO2 with the precision, resolution, and coverage needed to characterize sources and sinks of this important greenhouse gas. These measurements will improve our ability to forecasts CO2-induced climate change. OCO will fly in a 1:15 PM sun-synchronous orbit, sharing its ground track with the Earth Observing System (EOS) Aqua platform. It will carry high-resolution spectrometers to measure reflected sunlight in the molecular oxygen (O2) A-band at 0.76-microns and the CO2 bands at 1.61 and 2.06 microns to retrieve the column-averaged CO2 dry air mole fraction, XCO2. A comprehensive validation and correlative measurement program has been incorporated into this mission to ensure that XCO2 can be retrieved with precisions of 0.3% (1 ppm) on regional scales.

  15. Molecular models for explosives

    SciTech Connect

    Ritchie, J.P.; Bachrach, S.M.

    1987-01-01

    Any fundamental understanding of detonations and explosives' behavior requires as a starting point a knowledge of molecular properties. Indeed, there is a sizable literature concerning observed decomposition kinetics, x-ray crystal structures, heats of formation, etc. for explosives. As a result of this extensive experimental work, a large and ever increasing number of observed properties of explosives are available. Given sufficient data, models for the prediction of molecular properties can be developed and calibrated. Nevertheless, many desirable molecular properties can be obtained with considerable effort and, in many cases, experimental measurements are not possible for practical reasons; e.g., bond dissociation energies are very difficult to obtain for explosives. Consequently, theoretical methods for obtaining these properties are quite desirable. In addition, it is oftentimes desired to estimate the properties of unknown molecules. Consequently, methods for the estimation of molecular properties, which might seem quite crude by other standards, can be of considerable practical value. We present in this paper some of our recent efforts at extending and developing molecular models for explosives. These efforts fall into three main areas: Estimation of crystal densities of organic nitrates and perchlorates by an entirely empirical group additivity method; calculation of molecular heats of formation and bond dissociation energies (BDE's) by a semi-empirical molecular orbital method (AM1); and the electronic structure of nitrobenzene as obtained from non-empirical (sometimes called ab initio molecular orbital calculations. 10 refs.

  16. Management of Orbital Diseases.

    PubMed

    Betbeze, Caroline

    2015-09-01

    Orbital diseases are common in dogs and cats and can present on emergency due to the acute onset of many of these issues. The difficulty with diagnosis and therapy of orbital disease is that the location of the problem is not readily visible. The focus of this article is on recognizing classical clinical presentations of orbital disease, which are typically exophthalmos, strabismus, enophthalmos, proptosis, or intraconal swelling. After the orbital disease is confirmed, certain characteristics such as pain on opening the mouth, acute vs. chronic swelling, and involvement of nearby structures can be helpful in determining the underlying cause. Abscesses, cellulitis, sialoceles, neoplasia (primary or secondary), foreign bodies, and immune-mediated diseases can all lead to exophthalmos, but it can be difficult to determine the cause of disease without advanced diagnostic imaging, such as ultrasound, magnetic resonance imaging, or computed tomography scan. Fine-needle aspirates and biopsies of the retrobulbar space can also be performed. PMID:26494502

  17. Habitability study shuttle orbiter

    NASA Technical Reports Server (NTRS)

    1973-01-01

    Habitability design concepts for the Shuttle Orbiter Program are provided for MSC. A variety of creative solutions for the stated tasks are presented. Sketches, mock-ups, mechanicals and models are included for establishing a foundation for future development.

  18. Altimetry, Orbits and Tides

    NASA Technical Reports Server (NTRS)

    Colombo, O. L.

    1984-01-01

    The nature of the orbit error and its effect on the sea surface heights calculated with satellite altimetry are explained. The elementary concepts of celestial mechanics required to follow a general discussion of the problem are included. Consideration of errors in the orbits of satellites with precisely repeating ground tracks (SEASAT, TOPEX, ERS-1, POSEIDON, amongst past and future altimeter satellites) are detailed. The theoretical conclusions are illustrated with the numerical results of computer simulations. The nature of the errors in this type of orbits is such that this error can be filtered out by using height differences along repeating (overlapping) passes. This makes them particularly valuable for the study and monitoring of changes in the sea surface, such as tides. Elements of tidal theory, showing how these principles can be combined with those pertinent to the orbit error to make direct maps of the tides using altimetry are presented.

  19. Aerobraking orbital transfer vehicle

    NASA Technical Reports Server (NTRS)

    Scott, Carl D. (Inventor); Nagy, Kornel (Inventor); Roberts, Barney B. (Inventor); Ried, Robert C. (Inventor); Kroll, Kenneth R. (Inventor); Gamble, Joe (Inventor)

    1989-01-01

    An aerobraking orbital transfer vehicle which includes an aerobraking device which also serves as a heat shield in the shape of a raked-off elliptic or circular cone with a circular or elliptical base, and with an ellipsoid or other blunt shape nose. The aerobraking device is fitted with a toroid-like skirt and is integral with the support structure of the propulsion system and other systems of the space vehicle. The vehicle is intended to be transported in components to a space station in lower earth orbit where it is assembled for use as a transportation system from low earth orbit to geosynchronous earth orbit and return. Conventional guidance means are included for autonomous flight.

  20. Indian Mars Orbiter Mission

    NASA Astrophysics Data System (ADS)

    Bhardwaj, Anil

    The Mars Orbiter Mission (MOM) is the first interplanetary mission of India launched by Indian Polar Satellite Launch Vehicle (PSLV-XL) on 5 November 2013. It departed from Earth's orbit on Dec. 1, 2013, on its 300-days journey to Mars. MOM will reach Mars on Sept. 24, 2014. The orbit of MOM around Mars is highly elliptical with periapsis ~370 km and apoapsis ~80000 km, inclination 151 degree, and orbital period 3.15 sols. The spacecraft mass is 1350 kg, with dry mass of 500 kg and science payload mass of 14 kg. The spacecraft carries five science payloads, namely: Methane Sensor for Mars (MSM), Mars Colour Camera (MCC), Lyman Alpha Photometer (LAP), Mars Exospheric Neutral Composition Analyzer (MENCA), TIR Imaging Spectrometer (TIS). This paper will present the details of the instruments, observation plan, and expected science.

  1. Habitability study shuttle orbiter

    NASA Technical Reports Server (NTRS)

    1972-01-01

    Studies of the habitability of the space shuttle orbiter are briefly summarized. Selected illustrations and descriptions are presented for: crew compartment, hygiene facilities, food system and galley, and storage systems.

  2. Orbital transfer trajectory optimization

    E-print Network

    Whiting, James K., 1980-

    2004-01-01

    Recent developments in astronautical engineering have led to the adoption of low thrust rocket engines for spacecraft. Optimizing the orbital transfers for low thrust engines is significantly more complicated than optimizing ...

  3. Neonatal orbital abscess

    PubMed Central

    Gogri, Pratik Y.; Misra, Somen L.; Misra, Neeta S.; Gidwani, Hitesh V.; Bhandari, Akshay J.

    2015-01-01

    Orbital abscess generally occurs in older children but it can rarely affect infants and neonates too. We report a case of community acquired methicillin resistant staphylococcus aureus (CA-MRSA) neonatal orbital abscess in a 12-day-old term female neonate with no significant past medical history or risk factor for developing the infection. The case highlights the importance of consideration of CA-MRSA as a causative agent of neonatal orbital cellulitis even in a neonate without any obvious predisposing condition. Prompt initiation of appropriate medical therapy against MRSA and surgical drainage of the abscess prevents life threatening complications of orbital cellulitis which more often tend to be fatal in neonates. PMID:26622145

  4. Report on orbital debris

    NASA Technical Reports Server (NTRS)

    1989-01-01

    The success of space endeavors depends upon a space environment sufficiently free of debris to enable the safe and dependable operation of spacecraft. An environment overly cluttered with debris would threaten the ability to utilize space for a wide variety of scientific, technological, military, and commercial purposes. Man made space debris (orbital debris) differs from natural meteoroids because it remains in earth orbit during its lifetime and is not transient through the space around the Earth. The orbital debris environment is considered. The space environment is described along with sources of orbital debris. The current national space policy is examined, along with ways to minimize debris generation and ways to survive the debris environment. International efforts, legal issues and commercial regulations are also examined.

  5. A tapestry of orbits

    SciTech Connect

    King-Hele, D.

    1992-01-01

    In this book, the author describes how orbital research developed to yield a rich harvest of knowledge about the earth and its atmosphere. King-Hele relates a personal account of this research based on analysis of satellite orbits between 1957 and 1990 conducted from the Royal Aircraft Establishment in Farnborough England. The early research methods used before the launch of Sputnik in 1957 are discussed.

  6. Equation of state and phase diagram of ammonia at high pressures from ab initio simulations.

    PubMed

    Bethkenhagen, Mandy; French, Martin; Redmer, Ronald

    2013-06-21

    We present an equation of state as well as a phase diagram of ammonia at high pressures and high temperatures derived from ab initio molecular dynamics simulations. The predicted phases of ammonia are characterized by analyzing diffusion coefficients and structural properties. Both the phase diagram and the subsequently computed Hugoniot curves are compared to experimental results. Furthermore, we discuss two methods that allow us to take into account nuclear quantum effects, which are of considerable importance in molecular fluids. Our data cover pressures up to 330 GPa and a temperature range from 500 K to 10,000 K. This regime is of great interest for interior models of the giant planets Uranus and Neptune, which contain, besides water and methane, significant amounts of ammonia. PMID:23802968

  7. Drawing conformal diagrams for a fractal landscape

    SciTech Connect

    Winitzki, Sergei

    2005-06-15

    Generic models of cosmological inflation and the recently proposed scenarios of a recycling universe and the string theory landscape predict spacetimes whose global geometry is a stochastic, self-similar fractal. To visualize the complicated causal structure of such a universe, one usually draws a conformal (Carter-Penrose) diagram. I develop a new method for drawing conformal diagrams, applicable to arbitrary 1+1-dimensional spacetimes. This method is based on a qualitative analysis of intersecting lightrays and thus avoids the need for explicit transformations of the spacetime metric. To demonstrate the power and simplicity of this method, I present derivations of diagrams for spacetimes of varying complication. I then apply the lightray method to three different models of an eternally inflating universe (scalar-field inflation, recycling universe, and string theory landscape) involving the nucleation of nested asymptotically flat, de Sitter and/or anti-de Sitter bubbles. I show that the resulting diagrams contain a characteristic fractal arrangement of lines.

  8. Fog Machines, Vapors, and Phase Diagrams

    ERIC Educational Resources Information Center

    Vitz, Ed

    2008-01-01

    A series of demonstrations is described that elucidate the operation of commercial fog machines by using common laboratory equipment and supplies. The formation of fogs, or "mixing clouds", is discussed in terms of the phase diagram for water and other chemical principles. The demonstrations can be adapted for presentation suitable for elementary…

  9. Construction of Lax operators from weight diagrams

    SciTech Connect

    Carbon, S.L.; Piard, E.J.

    1991-05-01

    We show that cyclic weight diagrams corresponding to representations of affine Lie algebras allow one to read-off the associated Lax operator. The resultant Lax pair generates the modified KdV equations, and have been shown in some cases to produce acceptable solutions of the string equation of matrix models.

  10. Weight diagram construction of Lax operators

    SciTech Connect

    Carbon, S.L.; Piard, E.J.

    1991-10-01

    We review and expand methods introduced in our previous paper. It is proved that cyclic weight diagrams corresponding to representations of affine Lie algebras allow one to construct the associated Lax operator. The resultant Lax operator is in the Miura-like form and generates the modified KdV equations. The algorithm is extended to the super-symmetric case.

  11. Complexities of One-Component Phase Diagrams

    ERIC Educational Resources Information Center

    Ciccioli, Andrea; Glasser, Leslie

    2011-01-01

    For most materials, the solid at and near the triple-point temperature is denser than the liquid with which it is in equilibrium. However, for water and certain other materials, the densities of the phases are reversed, with the solid being less dense. The profound consequences for the appearance of the "pVT" diagram of one-component materials…

  12. The Binary Temperature-Composition Phase Diagram

    ERIC Educational Resources Information Center

    Sanders, Philip C.; Reeves, James H.; Messina, Michael

    2006-01-01

    The equations for the liquid and gas lines in the binary temperature-composition phase diagram are derived by approximating that delta(H)[subscript vap] of the two liquids are equal. It is shown that within this approximation, the resulting equations are not too difficult to present in an undergraduate physical chemistry lecture.

  13. Constructing Causal Diagrams to Learn Deliberation

    ERIC Educational Resources Information Center

    Easterday, Matthew W.; Aleven, Vincent; Scheines, Richard; Carver, Sharon M.

    2009-01-01

    Policy problems like "What should we do about global warming?" are ill-defined in large part because we do not agree on a system to represent them the way we agree Algebra problems should be represented by equations. As a first step toward building a policy deliberation tutor, we investigated: (a) whether causal diagrams help students learn to…

  14. Commutation classes of double wiring diagrams

    E-print Network

    Dukes, Patrick

    2010-01-01

    We describe a new method for computing the graph of commutation classes of double wiring diagrams. Using these methods we compute the graph for five strings or less which allows us to confirm a positivity conjecture of Fomin and Zelevinsky when n is less than five .

  15. Penguin diagrams for the HYP staggered fermions

    E-print Network

    Keunsu Choi; Weonjong Lee

    2003-10-22

    We present results of the one-loop corrections originating from the penguin diagrams for the improved staggered fermion operators constructed using various fat links such as Fat7, Fat7+Lepage, $\\bar{\\rm Fat7}$, HYP (I) and HYP (II). The main results include the diagonal/off-diagonal mixing coefficients and the matching formula between the continuum and lattice operators.

  16. Overall view of the Orbiter Servicing Structure within the Orbiter ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    Overall view of the Orbiter Servicing Structure within the Orbiter Processing Facility at Kennedy Space Center. Can you see any hint of the Orbiter Discovery? It is in there. - Space Transportation System, Orbiter Discovery (OV-103), Lyndon B. Johnson Space Center, 2101 NASA Parkway, Houston, Harris County, TX

  17. A Simple Approach for Boundary Improvement of Euler Diagrams.

    PubMed

    Simonetto, Paolo; Archambault, Daniel; Scheidegger, Carlos

    2016-01-01

    General methods for drawing Euler diagrams tend to generate irregular polygons. Yet, empirical evidence indicates that smoother contours make these diagrams easier to read. In this paper, we present a simple method to smooth the boundaries of any Euler diagram drawing. When refining the diagram, the method must ensure that set elements remain inside their appropriate boundaries and that no region is removed or created in the diagram. Our approach uses a force system that improves the diagram while at the same time ensuring its topological structure does not change. We demonstrate the effectiveness of the approach through case studies and quantitative evaluations. PMID:26529723

  18. Schematic displays for the Space Shuttle Orbiter multifunction cathode-ray-tube display system

    NASA Technical Reports Server (NTRS)

    Weiss, W.

    1979-01-01

    A standardized procedure for developing cathode ray tube displayed schematic diagrams. The displaying of Spacelab information on the space shuttle orbiter multifunction cathode ray tube display system is used to illustrate this procedure. Schematic displays with the equivalent tabular displays are compared.

  19. Bifurcation Diagrams and Generalized Bifurcation Diagrams for a rotational model of an oblate satellite

    E-print Network

    Mariusz Tarnopolski

    2013-06-13

    This paper presents bifurcation and generalized bifurcation diagrams for a rotational model of an oblate satellite. Special attention is paid to parameter values describing one of Saturn's moons, Hyperion. For various oblateness the largest Lyapunov Characteristic Exponent (LCE) is plotted. The largest LCE in the initial condition as well as in the mixed parameter-initial condition space exhibits a fractal structure, for which the fractal dimension was calculated. It results from the bifurcation diagrams of which most of the parameter values for preselected initial conditions lead to chaotic rotation. The First Recurrence Time (FRT) diagram provides an explanation of the birth of chaos and the existence of quasi-periodic windows occuring in the bifurcation diagrams.

  20. Mars Geoscience Orbiter and Lunar Geoscience Orbiter

    NASA Technical Reports Server (NTRS)

    Fuldner, W. V.; Kaskiewicz, P. F.

    1983-01-01

    The feasibility of using the AE/DE Earth orbiting spacecraft design for the LGO and/or MGO missions was determined. Configurations were developed and subsystems analysis was carried out to optimize the suitability of the spacecraft to the missions. The primary conclusion is that the basic AE/DE spacecraft can readily be applied to the LGO mission with relatively minor, low risk modifications. The MGO mission poses a somewhat more complex problem, primarily due to the overall maneuvering hydrazine budget and power requirements of the sensors and their desired duty cycle. These considerations dictate a modification (scaling up) of the structure to support mission requirements.

  1. Extended Neutral Cloud around Pluto’s Orbit

    NASA Astrophysics Data System (ADS)

    Sidrow, Evan; Bagenal, F.

    2015-11-01

    Recent studies estimate the approximate escape rate of molecular nitrogen from Pluto as well as its ionization rate. In this study, we focus on the implications of this escaping nitrogen and the resulting extended neutral cloud around Pluto’s orbit by simulating the escaping nitrogen with a numerical model. Several unknown parameters are varied, including the dependence of Pluto’s production rate on orbital distance and the distribution of speeds at which nitrogen is escaping Pluto.

  2. The orbit method for reductive

    E-print Network

    Vogan, David

    The orbit method for reductive groups David Vogan Introduction Commuting algebras Differential operator algebras Hamiltonian G-spaces Coadjoint orbits for reductive groups Conclusion The orbit method and Geometry, May 19­24 2008 #12;The orbit method for reductive groups David Vogan Introduction Commuting

  3. Structure parameters in molecular tunneling ionization theory

    NASA Astrophysics Data System (ADS)

    Wang, Jun-Ping; Li, Wei; Zhao, Song-Feng

    2014-04-01

    We extracted the accurate structure parameters in molecular tunneling ionization theory (so called MO-ADK theory) for 22 selected linear molecules including some inner orbitals. The molecular wave functions with the correct asymptotic behavior are obtained by solving the time-independent Schrödinger equation with B-spline functions and molecular potentials numerically constructed using the modified Leeuwen-Baerends (LB?) model.

  4. Creating high-harmonic beams with controlled orbital angular momentum.

    PubMed

    Gariepy, Genevieve; Leach, Jonathan; Kim, Kyung Taec; Hammond, T J; Frumker, E; Boyd, Robert W; Corkum, P B

    2014-10-10

    A beam with an angular-dependant phase ? = ?? about the beam axis carries an orbital angular momentum of ?? per photon. Such beams are exploited to provide superresolution in microscopy. Creating extreme ultraviolet or soft-x-ray beams with controllable orbital angular momentum is a critical step towards extending superresolution to much higher spatial resolution. We show that orbital angular momentum is conserved during high-harmonic generation. Experimentally, we use a fundamental beam with |?| = 1 and interferometrically determine that the harmonics each have orbital angular momentum equal to their harmonic number. Theoretically, we show how any small value of orbital angular momentum can be coupled to any harmonic in a controlled manner. Our results open a route to microscopy on the molecular, or even submolecular, scale. PMID:25375710

  5. Mars Telecommunications Orbiter, Artist's Concept

    NASA Technical Reports Server (NTRS)

    2005-01-01

    This illustration depicts a concept for NASA's Mars Telecommunications Orbiter in flight around Mars. The orbiter is in development to be the first spacecraft with a primary function of providing communication links while orbiting a foreign planet. The project's plans call for launch in September 2009, arrival at Mars in August 2010 and a mission of six to 10 years while in orbit. Mars Telecommunication Orbiter would serve as the Mars hub for an interplanetery Internet, greatly increasing the information payoff from other future Mars missions. The mission is designed to orbit Mars more than 10 times farther from the planet than orbiters dedicated primarily to science. The high-orbit design minimizes the time that Mars itself blocks the orbiter from communicating with Earth and maximizes the time that the orbiter is above the horizon -- thus capable of communications relay -- for rovers and stationary landers on Mars' surface.

  6. Sedna Orbit Comparisons

    NASA Technical Reports Server (NTRS)

    2004-01-01

    These four panels show the location of the newly discovered planet-like object, dubbed 'Sedna,' which lies in the farthest reaches of our solar system. Each panel, moving counterclockwise from the upper left, successively zooms out to place Sedna in context. The first panel shows the orbits of the inner planets, including Earth, and the asteroid belt that lies between Mars and Jupiter. In the second panel, Sedna is shown well outside the orbits of the outer planets and the more distant Kuiper Belt objects. Sedna's full orbit is illustrated in the third panel along with the object's current location. Sedna is nearing its closest approach to the Sun; its 10,000 year orbit typically takes it to far greater distances. The final panel zooms out much farther, showing that even this large elliptical orbit falls inside what was previously thought to be the inner edge of the Oort cloud. The Oort cloud is a spherical distribution of cold, icy bodies lying at the limits of the Sun's gravitational pull. Sedna's presence suggests that this Oort cloud is much closer than scientists believed.

  7. Ordering molecular energies by moving boxes

    NASA Astrophysics Data System (ADS)

    Restrepo, Guillermo; Bernal, Andrés

    2014-09-01

    Structures such as isoprotonic-isoelectronic molecules can be mathematically represented by Young diagrams (or integer partitions), whose columns correspond to the different nuclear charges in a molecule. We found that these Young diagrams, when ordered by majorization, produce a partially ordered set, which is equivalent to the ordering of ground-state energies of the represented molecules. This result shows that the ordering of such energies can be derived by moving boxes in Young diagrams. The correspondence between majorization order and energy ordering opens the door for obtaining new general expressions for molecular properties.

  8. Quantum entanglement in the one-dimensional spin-orbital SU (2 )?XXZ model

    NASA Astrophysics Data System (ADS)

    You, Wen-Long; Horsch, Peter; Ole?, Andrzej M.

    2015-08-01

    We investigate the phase diagram and the spin-orbital entanglement of a one-dimensional SU (2 )?XXZ model with SU(2) spin exchange and anisotropic XXZ orbital exchange interactions and negative exchange coupling constant. As a unique feature, the spin-orbital entanglement entropy in the entangled ground states increases here linearly with system size. In the case of Ising orbital interactions, we identify an emergent phase with long-range spin-singlet dimer correlations triggered by a quadrupling of correlations in the orbital sector. The peculiar translational-invariant spin-singlet dimer phase has finite von Neumann entanglement entropy and survives when orbital quantum fluctuations are included. It even persists in the isotropic SU (2 )?SU (2) limit. Surprisingly, for finite transverse orbital coupling, the long-range spin-singlet correlations also coexist in the antiferromagnetic spin and alternating orbital phase making this phase also unconventional. Moreover, we also find a complementary orbital singlet phase that exists in the isotropic case but does not extend to the Ising limit. The nature of entanglement appears essentially different from that found in the frequently discussed model with positive coupling. Furthermore, we investigate the collective spin and orbital wave excitations of the disentangled ferromagnetic-spin/ferro-orbital ground state and explore the continuum of spin-orbital excitations. Interestingly, one finds among the latter excitations two modes of exciton bound states. Their spin-orbital correlations differ from the remaining continuum states and exhibit logarithmic scaling of the von Neumann entropy with increasing system size. We demonstrate that spin-orbital excitons can be experimentally explored using resonant inelastic x-ray scattering, where the strongly entangled exciton states can be easily distinguished from the spin-orbital continuum.

  9. Systematics of Rydberg Series of Diatomic Molecules and Correlation Diagrams

    NASA Astrophysics Data System (ADS)

    Lee, Chun-Woo

    2015-06-01

    Rydberg states are studied for H2, Li2, HeH, LiH and BeH using the multi-reference configuration interaction (MRCI) method. The systematics and regularities of the physical properties such as potential energies curves (PECs), quantum defect curves, permanent dipole moment and transition dipole moment curves of the Rydberg series are studied. They are explained using united atom perturbation theory by Bingel and Byers-Brown, Fermi model, Stark theory, and Mulliken's theory. Interesting mirror relationships of the dipole moments are observed between l-mixed Rydberg series, indicating that the members of the l-mixed Rydberg series have dipole moments with opposite directions, which are related to the reversal of the polarity of a dipole moment at the avoided crossing points. The assignment of highly excited states is difficult because of the usual absence of the knowledge on the behaviors of potential energy curves at small internuclear separation whereby the correlation between the united atom limit and separated atoms limit cannot be given. All electron MRCI calculations of PECs are performed to obtain the correlation diagrams between Rydberg orbitals at the united-atom and separated atoms limits.

  10. Butterfly Diagram and Activity Cycles in HR 1099

    E-print Network

    S. V. Berdyugina; G. W. Henry

    2007-03-20

    We analyze photometric data of the active RS CVn--type star HR 1099 for the years 1975--2006 with an inversion technique and reveal the nature of two activity cycles of 15--16 yr and 5.3$\\pm$0.1 yr duration. The 16 yr cycle is related to variations of the total spot area and is coupled with the differential rotation, while the 5.3 yr cycle is caused by the symmetric redistribution of the spotted area between the opposite stellar hemispheres (flip-flop cycle). We recover long-lived active regions comprising two active longitudes that migrate in the orbital reference frame with a variable rate because of the differential rotation along with changes in the mean spot latitudes. The migration pattern is periodic with the 16 yr cycle. Combining the longitudinal migration of the active regions with a previously measured differential rotation law, we recover the first stellar butterfly diagram without an assumption about spot shapes. We find that mean latitudes of active regions at opposite longitudes change antisymmetrically in the course of the 16 yr cycle: while one active region migrates to the pole, the other approaches the equator. This suggests a precession of the global magnetic field with respect to the stellar rotational axis.

  11. 75 FR 61512 - Outer Continental Shelf Official Protraction Diagrams

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-10-05

    ... Bureau of Ocean Energy Management, Regulation and Enforcement Outer Continental Shelf Official... Outer Continental Shelf Official Protraction Diagrams (OPDs) located within Atlantic Ocean areas, with... informational purposes only. Outer Continental Shelf Official Protraction Diagrams in the North Atlantic,...

  12. Greek Mathematical Diagrams: Their Use and Their Meaning.

    ERIC Educational Resources Information Center

    Netz, Reviel

    1998-01-01

    Introduces a project that explores the role of diagrams in mathematical signification. Discusses the central role of diagrams in deductive mathematics at its very inception in Greek mathematical writings. (ASK)

  13. Proof test diagrams for Zerodur glass-ceramic

    NASA Technical Reports Server (NTRS)

    Tucker, D. S.

    1991-01-01

    Proof test diagrams for Zerodur glass-ceramics are calculated from available fracture mechanics data. It is shown that the environment has a large effect on minimum time-to-failure as predicted by proof test diagrams.

  14. Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of a biomolecule: 5-Hydroxymethyluracil

    NASA Astrophysics Data System (ADS)

    Ç?rak, Ça?r?; Sert, Yusuf; Ucun, Fatih

    2014-06-01

    In the present work, the experimental and theoretical vibrational spectra of 5-hydroxymethyluracil were investigated. The FT-IR (4000-400 cm-1) spectrum of the molecule in the solid phase was recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared intensities of the title molecule in the ground state were calculated using density functional B3LYP and M06-2X methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data, and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 5-hydroxymethyluracil molecule was also simulated to evaluate the effect of intermolecular hydrogen bonding on its vibrational frequencies. It was observed that the Nsbnd H stretching modes shifted to lower frequencies, while its in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular Nsbnd H⋯O hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented.

  15. Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of 4-chlorobenzothioamide

    NASA Astrophysics Data System (ADS)

    Ç?rak, Ça?r?; Sert, Yusuf; Ucun, Fatih

    2013-09-01

    In the present work, the experimental and theoretical vibrational spectra of 4-chlorobenzothioamide were investigated. The FT-IR (400-4000 cm-1) and ?-Raman spectra (100-4000 cm-1) of 4-chlorobenzothioamide in the solid phase were recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared and Raman intensities of the title molecule in the ground state were calculated using ab initio Hartree-Fock and density functional theory (B3LYP) methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and the theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 4-chlorobenzothioamide was also simulated to evaluate the effect of intermolecular hydrogen bonding on the vibrational frequencies. It was observed that the Nsbnd H stretching modes shifted to lower frequencies, while the in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular Nsbnd H⋯S hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented.

  16. Onset of quantum chaos in molecular systems and the zeros of the Husimi function.

    PubMed

    Arranz, F J; Seidel, L; Giralda, C G; Benito, R M; Borondo, F

    2013-06-01

    The distribution of zeros of the Husimi function has proven a useful tool in the characterization of regular and chaotic quantum states of dynamical systems. In a previous paper [Phys. Rev. E 82, 026201 (2010)], we showed how the quantum transition from order to chaos in three different molecular systems (LiCN, HCN, and HO(2)) can be understood by means of the correlation diagram of eigenenergies versus the Planck's constant. An order-chaos frontier of scars (eigenstates localized over unstable and stable complementary, in the sense of the Poincaré-Birkhoff theorem, periodic orbits) was observed. In this paper, we show how the distribution of zeros of the Husimi function can be related to the onset of chaos in these molecular systems, showing a very interesting feature at the frontier of scars; namely, some zeros of the Husimi function localize over the stable and unstable fixed points corresponding to the two complementary periodic orbits, this representing the quantum equivalent to the Poincaré-Birkhoff theorem. PMID:23848742

  17. Mars Reconnaissance Orbiter Navigation

    NASA Technical Reports Server (NTRS)

    You, Tung-Han; Halsell, Allen; Highsmith, Dolan; Moriba, Jah; Demcak, Stuart; Higa, Earl; Long, Stacia; Bhaskaran, Shyam

    2004-01-01

    Mars Reconnaissance Orbiter will launch in August 2005 at Cape Canaveral Air Force Station. The heavyweight spacecraft will use a Lockheed-Martin Atlas V-401 launch vehicle. It will be the first mission in a low Mars Orbit to characterize the surface, subsurface, and atmospheric properties. The intensive science operation imposes a great challenge for Navigation to satisfy the stringent requirements. This paper describes navigation key requirements, major challenges, and the sophisticated dynamic modeling. It also details navigation strategy and processes for various mission phases. Mars Reconnaissance Orbiter will return significant amount of scientific data in support of the objectives set by the Mars Exploration Program. A robust and precise navigation is the key to the success of this mission.

  18. Phase Coexistence in a Dynamic Phase Diagram.

    PubMed

    Gentile, Luigi; Coppola, Luigi; Balog, Sandor; Mortensen, Kell; Ranieri, Giuseppe A; Olsson, Ulf

    2015-08-01

    Metastability and phase coexistence are important concepts in colloidal science. Typically, the phase diagram of colloidal systems is considered at the equilibrium without the presence of an external field. However, several studies have reported phase transition under mechanical deformation. The reason behind phase coexistence under shear flow is not fully understood. Here, multilamellar vesicle (MLV)-to-sponge (L3 ) and MLV-to-L? transitions upon increasing temperature are detected using flow small-angle neutron scattering techniques. Coexistence of L? and MLV phases at 40?°C under shear flow is detected by using flow NMR spectroscopy. The unusual rheological behavior observed by studying the lamellar phase of a non-ionic surfactant is explained using (2) H NMR and diffusion flow NMR spectroscopy with the coexistence of planar lamellar-multilamellar vesicles. Moreover, a dynamic phase diagram over a wide range of temperatures is proposed. PMID:26083451

  19. The geometry of on-shell diagrams

    NASA Astrophysics Data System (ADS)

    Franco, Sebastián; Galloni, Daniele; Mariotti, Alberto

    2014-08-01

    The fundamental role of on-shell diagrams in quantum field theory has been recently recognized. On-shell diagrams, or equivalently bipartite graphs, provide a natural bridge connecting gauge theory to powerful mathematical structures such as the Grassmannian. We perform a detailed investigation of the combinatorial and geometric objects associated to these graphs. We mainly focus on their relation to polytopes and toric geometry, the Grassmannian and its stratification. Our work extends the current understanding of these connections along several important fronts, most notably eliminating restrictions imposed by planarity, positivity, reducibility and edge removability. We illustrate our ideas with several explicit examples and introduce concrete methods that considerably simplify computations. We consider it highly likely that the structures unveiled in this article will arise in the on-shell study of scattering amplitudes beyond the planar limit. Our results can be conversely regarded as an expansion in the understanding of the Grassmannian in terms of bipartite graphs.

  20. Penguin diagrams for improved staggered fermions

    E-print Network

    Weonjong Lee

    2005-01-13

    We calculate, at the one loop level, penguin diagrams for improved staggered fermion operators constructed using various fat links. The main result is that diagonal mixing coefficients with penguin operators are identical between the unimproved operators and the improved operators using such fat links as Fat7, Fat7+Lepage, $\\bar{\\rm Fat7}$, HYP (I) and HYP (II). In addition, it turns out that the off-diagonal mixing vanishes for those constructed using fat links of Fat7, $\\bar{\\rm Fat7}$ and HYP (II). This is a consequence of the the fact that the improvement by various fat links changes only the mixing with higher dimension operators and off-diagonal operators. The results of this paper, combined with those for current-current diagrams, provide the complete matching at the one loop level with all corrections of ${\\cal O}(g^2)$ included.

  1. Penguin diagrams for improved staggered fermions

    SciTech Connect

    Lee, Weonjong

    2005-01-01

    We calculate, at the one-loop level, penguin diagrams for improved staggered fermion operators constructed using various fat links. The main result is that diagonal mixing coefficients with penguin operators are identical between the unimproved operators and the improved operators using such fat links as Fat7, Fat7+Lepage, Fat7, HYP (I) and HYP (II). In addition, it turns out that the off-diagonal mixing vanishes for those constructed using fat links of Fat7, Fat7 and HYP (II). This is a consequence of the fact that the improvement by various fat links changes only the mixing with higher dimension operators and off-diagonal operators. The results of this paper, combined with those for current-current diagrams, provide complete matching at the one-loop level with all corrections of O(g{sup 2}) included.

  2. Massive basketball diagram for a thermal scalar field theory

    NASA Astrophysics Data System (ADS)

    Andersen, Jens O.; Braaten, Eric; Strickland, Michael

    2000-08-01

    The ``basketball diagram'' is a three-loop vacuum diagram for a scalar field theory that cannot be expressed in terms of one-loop diagrams. We calculate this diagram for a massive scalar field at nonzero temperature, reducing it to expressions involving three-dimensional integrals that can be easily evaluated numerically. We use this result to calculate the free energy for a massive scalar field with a ?4 interaction to three-loop order.

  3. Orbital metastases in Italy

    PubMed Central

    Magliozzi, Patrizio; Strianese, Diego; Bonavolontà, Paola; Ferrara, Mariantonia; Ruggiero, Pasquale; Carandente, Raffaella; Bonavolontà, Giulio; Tranfa, Fausto

    2015-01-01

    AIM To describe a series of Italian patients with orbital metastasis focusing on the outcomes in relation to the different primary site of malignancy. METHODS Retrospective chart review of 93 patients with orbital metastasis collected in a tertiary referral centre in a period of 38y and review of literature. RESULTS Out of 93 patients, 52 were females and 41 were males. Median age at diagnosis was 51y (range 1 to 88y). The patients have been divided into four groups on the basis of the year of diagnosis. The frequency of recorded cases had decreased significantly (P<0.05) during the last 9.5y. Primary tumor site was breast in 36 cases (39%), kidney in 10 (11%), lung in 8 (9%), skin in 6 (6%); other sites were less frequent. In 16 case (17%) the primary tumor remained unknown. The most frequent clinical findings were proptosis (73%), limited ocular motility (55%), blepharoptosis (46%) and blurred vision (43%). The diagnosis were established by history, ocular and systemic evaluation, orbital imaging studies and open biopsy or fine needle aspiration biopsy (FNAB). Treatment included surgical excision, irradiation, chemotherapy, hormone therapy, or observation. Ninety-one percent of patients died of metastasis with an overall mean survival time (OMST) after the orbital diagnosis of 13.5mo. CONCLUSION Breast, kidney and lung are the most frequent primary sites of cancer leading to an orbital metastasis. When the primary site is unknown, gastrointestinal tract should be carefully investigated. In the last decade a decrease in the frequency of orbital metastasis has been observed. Surgery provides a local palliation. Prognosis remains poor with a OMST of 13.5mo ranging from the 3mo in the lung cancer to 24mo in the kidney tumor. PMID:26558220

  4. Argand Diagrams and the Polar Form

    E-print Network

    Vickers, James

    complex numbers in polar form #12;1. The Argand Diagram In Section 10.1 we met a complex number z = x + iy-directions respectively. So, using vector addition: p + q = (a + c)i + (b + d)j p q p + q x y vector addition w z z + w coordinates (a, b). z r P 0 x y b a To locate the point

  5. Pore formation phase diagrams for lipid membranes

    NASA Astrophysics Data System (ADS)

    Mukhin, S. I.; Kheyfets, B. B.

    2014-05-01

    Critical lateral pressure for a pore formation and phase diagram of porous membrane are derived analytically as functions of the microscopic parameters of the lipid chains. The derivation exploits path-integral calculation of the free energy of the ensembles of semi-flexible strings and rigid rods that mimic the hydrophobic tails of lipids in the lipid bilayers and bolalipid membranes respectively. Analytical expressions for the area stretch/compressibility moduli of the membranes are derived in both models.

  6. From Hubble diagrams to scale factors

    E-print Network

    Thomas Schucker; Andre Tilquin

    2005-06-20

    We present a lower bound on the radius of the universe today $a_0$ and a monotonicity constraint on the Hubble diagram. Our theoretical input is Einstein's kinematics and maximally symmetric universes. Present supernova data yield $a_0 > 1.2\\cdot 10^{26}$ m. A first attempt to quantify the monotonicity constraint is described. We do not see any indication of non-monotonicity.

  7. The use of a block diagram simulation language for rapid model prototyping

    NASA Technical Reports Server (NTRS)

    Whitlow, Jonathan E.

    1995-01-01

    The research performed this summer focussed on the development of a predictive model for the loading of liquid oxygen (LO2) into the external tank (ET) of the shuttle prior to launch. A predictive model can greatly aid the operational personnel since instrumentation aboard the orbiter and ET is limited due to weight constraints. The model, which focuses primarily on the orbiter section of the system was developed using a block diagram based simulation language known as VisSim. Simulations were run on LO2 loading data for shuttle flights STS50 and STS55 and the model was demonstrated to accurately predict the sensor data recorded for these flights. As a consequence of the simulation results, it can be concluded that the software tool can be very useful for rapid prototyping of complex models.

  8. Interplanetary orbit control

    NASA Astrophysics Data System (ADS)

    Roth, E. A.

    In the context of interplanetary navigation, spacecraft position determination and the necessary correction maneuvers are described mathematically. Position measurements and sources of errors are discussed briefly, leading to a dynamic model of random accelerations which influence spacecraft trajectory. The dynamic system is determined by a stochastic differential equation. A linearized equation of observation is also introduced. The transition matrix is evolved in Jacobi matrix form. Correction maneuvers are then evaluated for the deviation of the observed state vector of the reference orbit at a given time. Both a fixed time of arrival and a variable time of arrival are considered. Finally, computer programming which handles orbit calculation and position determination is treated.

  9. [Mesenchymal orbital tumors].

    PubMed

    Civit, T; Klein, O; Freppel, S; Baylac, F

    2010-01-01

    Mesenchymal tumors grow from pluripotent mesenchymal cells that form the soft orbital tissue. Primary tumors of the orbital walls are discussed in another section. Tumors from muscle and adipose tissue are rare or exceptional, except rhabdomyosarcoma, described in the section dedicated to pediatric tumors. Most frequent tumors are fibrous histiocytomas and solitary fibrous tumors, which often have a retrobulbar location. Fibrous histiocytoma is benign in only 65 % of cases. Fibrous solitary tumor is now better known (Ag CD34): this tumor is generally benign but frequently recurs. PMID:20227093

  10. Satellite orbit predictor

    NASA Technical Reports Server (NTRS)

    Friedman, Morton l.; Garrett, James, Major

    An analog aid to determine satellite coverage of Emergency Locator Transmitters Emergency Position Indicating Radio Beacon (ELT/EPIRB) distress incidence is discussed. The satellite orbit predictor is a graphical aid for determining the relationship between the satellite orbit, antenna coverage of the spacecraft and coverage of the Local User Terminal. The predictor allows the user to quickly visualize if a selected position will probably be detected and is composed of a base map and a satellite track overlay for each satellite.A table of equator crossings for each satellite is included.

  11. The Critical Importance of Russell's Diagram

    NASA Astrophysics Data System (ADS)

    Gingerich, O.

    2013-04-01

    The idea of dwarf and giants stars, but not the nomenclature, was first established by Eijnar Hertzsprung in 1905; his first diagrams in support appeared in 1911. In 1913 Henry Norris Russell could demonstrate the effect far more strikingly because he measured the parallaxes of many stars at Cambridge, and could plot absolute magnitude against spectral type for many points. The general concept of dwarf and giant stars was essential in the galactic structure work of Harlow Shapley, Russell's first graduate student. In order to calibrate the period-luminosity relation of Cepheid variables, he was obliged to fall back on statistical parallax using only 11 Cepheids, a very sparse sample. Here the insight provided by the Russell diagram became critical. The presence of yellow K giant stars in globular clusters credentialed his calibration of the period-luminosity relation by showing that the calibrated luminosity of the Cepheids was comparable to the luminosity of the K giants. It is well known that in 1920 Shapley did not believe in the cosmological distances of Heber Curtis' spiral nebulae. It is not so well known that in 1920 Curtis' plot of the period-luminosity relation suggests that he didn't believe it was a physical relation and also he failed to appreciate the significance of the Russell diagram for understanding the large size of the Milky Way.

  12. Random matrix models for phase diagrams

    E-print Network

    Benoit Vanderheyden; A D Jackson

    2011-10-04

    We describe a random matrix approach that can provide generic and readily soluble mean-field descriptions of the phase diagram for a variety of systems ranging from QCD to high-T_c materials. Instead of working from specific models, phase diagrams are constructed by averaging over the ensemble of theories that possesses the relevant symmetries of the problem. Although approximate in nature, this approach has a number of advantages. First, it can be useful in distinguishing generic features from model-dependent details. Second, it can help in understanding the `minimal' number of symmetry constraints required to reproduce specific phase structures. Third, the robustness of predictions can be checked with respect to variations in the detailed description of the interactions. Finally, near critical points, random matrix models bear strong similarities to Ginsburg-Landau theories with the advantage of additional constraints inherited from the symmetries of the underlying interaction. These constraints can be helpful in ruling out certain topologies in the phase diagram. In this Key Issue, we illustrate the basic structure of random matrix models, discuss their strengths and weaknesses, and consider the kinds of system to which they can be applied.

  13. Refined phase diagram of boron nitride

    SciTech Connect

    Solozhenko, V.; Turkevich, V.Z.; Holzapfel, W.B.

    1999-04-15

    The equilibrium phase diagram of boron nitride thermodynamically calculated by Solozhenko in 1988 has been now refined on the basis of new experimental data on BN melting and extrapolation of heat capacities of BN polymorphs into high-temperature region using the adapted pseudo-Debye model. As compared with the above diagram, the hBN {l_reversible} cBN equilibrium line is displaced by 60 K toward higher temperatures. The hBN-cBN-L triple point has been calculated to be at 3480 {+-} 10 K and 5.9 {+-} 0.1 GPa, while the hBN-L-V triple point is at T = 3400 {+-} 20 K and p = 400 {+-} 20 Pa, which indicates that the region of thermodynamic stability of vapor in the BN phase diagram is extremely small. It has been found that the slope of the cBN melting curve is positive whereas the slope of hBN melting curve varies from positive between ambient pressure and 3.4 GPa to negative at higher pressures.

  14. Nonthermal Radio Emission and the HR Diagram

    NASA Technical Reports Server (NTRS)

    Gibson, D. M.

    1985-01-01

    Perhaps the most reliable indicator of non-radiative heating/momentum in a stellar atmosphere is the presence of nonthermal radio emission. To date, 77 normal stellar objects have been detected and identified as nonthermal sources. These stellar objects are tabulated herein. It is apparent that non-thermal radio emission is not ubiquitous across the HR diagram. This is clearly the case for the single stars; it is not as clear for the binaries unless the radio emission is associated with their late-type components. Choosing to make this association, the single stars and the late-type components are plotted together. The following picture emerges: (1) there are four locations on the HR diagram where non-thermal radio stars are found; (2) the peak incoherent 5 GHz luminosities show a suprisingly small range for stars within each class; (3) the fraction of stellar energy that escapes as radio emission can be estimated by comparing the integrated maximum radio luminosity to the bolometric luminosity; (4) there are no apparent differences in L sub R between binaries with two cool components, binaries with one hot and one cool component, and single stars for classes C and D; and (5) The late-type stars (classes B, C, and D) are located in parts of the HR diagram where there is reason to suspect that the surfaces of the stars are being braked with respect to their interiors.

  15. The Problem of Labels in E-Assessment of Diagrams

    ERIC Educational Resources Information Center

    Jayal, Ambikesh; Shepperd, Martin

    2009-01-01

    In this article we explore a problematic aspect of automated assessment of diagrams. Diagrams have partial and sometimes inconsistent semantics. Typically much of the meaning of a diagram resides in the labels; however, the choice of labeling is largely unrestricted. This means a correct solution may utilize differing yet semantically equivalent…

  16. Density-Enthalpy Phase Diagram 0D Boiler Simulation

    E-print Network

    Vuik, Kees

    Density-Enthalpy Phase Diagram 0D Boiler Simulation Finite Element Method Further Research Finite Transitions #12;Density-Enthalpy Phase Diagram 0D Boiler Simulation Finite Element Method Further Research;Density-Enthalpy Phase Diagram 0D Boiler Simulation Finite Element Method Further Research Goal

  17. AIAA-2005-0196 OPTIMIZED GOODMAN DIAGRAM FOR THE

    E-print Network

    AIAA-2005-0196 OPTIMIZED GOODMAN DIAGRAM FOR THE ANALYSIS OF FIBERGLASS COMPOSITES USED IN WIND Goodman diagram for a fiberglass composite that is a typical wind turbine blade material presented an updated Goodman diagram for a fiberglass composite that is a typical wind turbine blade

  18. Oak Ridge National Laboratory Technology Logic Diagram. Executive Summary

    SciTech Connect

    Not Available

    1993-06-30

    This executive summary contains a description of the logic diagram format; some examples from the diagram (Vol. 2) and associated technology evaluation data sheets (Vol. 3); a complete (albeit condensed) listing of the RA, D&D, and WM problems at ORNL; and a complete listing of the technology rankings for all the areas covered by the diagram.

  19. 30 CFR 256.8 - Leasing maps and diagrams.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...2010-07-01 2010-07-01 false Leasing maps and diagrams. 256.8 Section 256...Management, General § 256.8 Leasing maps and diagrams. (a) Any area... (b) The MMS shall prepare leasing maps and official protraction diagrams of...

  20. The Classroom as Rhizome: New Strategies for Diagramming Knotted Interactions

    ERIC Educational Resources Information Center

    de Freitas, Elizabeth

    2012-01-01

    This article calls attention to the unexamined role of diagrams in educational research and offers examples of alternative diagramming practices or tools that shed light on classroom interaction as a rhizomatic process. Drawing extensively on the work of Latour, Deleuze and Guattari, and Chatelet, this article explores the power of diagramming as…

  1. Reasoning with Spider Diagrams John Howse, Fernando Molina, John Taylor

    E-print Network

    Kent, University of

    Reasoning with Spider Diagrams John Howse, Fernando Molina, John Taylor School of Computing Computing Laboratory University of Kent, Canterbury, UK S.J.H.Kent@ukc.ac.uk Abstract Spider diagrams such as the Unified Modelling Language. This paper summarises the main syntax and semantics of spider diagrams

  2. MAGNETIC FIELDS IN THE HR DIAGRAM Jeffrey L. Linsky

    E-print Network

    Linsky, Jeffrey L.

    MAGNETIC FIELDS IN THE HR DIAGRAM Jeffrey L. Linsky JILA/University of Colorado and NIST Solar. What are the consequences of this behavior in a dynamic atmosphere? 1 A Tour Through the HR Diagram of the HR Diagram. Questions to ask during our tour: ffl What direct or indirect techniques can measure

  3. The HR Diagram of Globular Clusters: Theorist' view(s)

    E-print Network

    D'Antona, Francesca

    The HR Diagram of Globular Clusters: Theorist' view(s) F. D'Antona Osservatorio Astronomico di Roma, Italy Abstract: I list the characteristic features of Globular Cluster (GC) HR diagrams which provide by looking at the composite HR diagram of the GC NGC 6397 shown in figure 1, and illustrated in figure 2

  4. Students' Learning Activities While Studying Biological Process Diagrams

    ERIC Educational Resources Information Center

    Kragten, Marco; Admiraal, Wilfried; Rijlaarsdam, Gert

    2015-01-01

    Process diagrams describe how a system functions (e.g. photosynthesis) and are an important type of representation in Biology education. In the present study, we examined students' learning activities while studying process diagrams, related to their resulting comprehension of these diagrams. Each student completed three learning tasks. Verbal…

  5. Automating the Layout of Network Diagrams with Specified Visual Organization

    E-print Network

    Shieber, Stuart

    Automating the Layout of Network Diagrams with Specified Visual Organization Corey Kosak, Joe Marks was previously available under the title ``New Approaches to Automating Network­Diagram Layout''. #12; #12; Automating the Layout of Network Diagrams with Specified Visual Organization Corey Kosak Joe Marks Stuart

  6. Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster

    E-print Network

    Krylov, Anna I.

    optimized orbital coupled-cluster doubles model Anna I. Krylov,a) C. David Sherrill, Edward F. C. Byrd as the difference between full configuration interaction within the space of all valence orbitals and a single determinant of molecular orbitals Hartree­Fock theory . In order to describe bond breaking, diradicals

  7. ARTEMIS Lunar Orbit Insertion and Science Orbit Design Through 2013

    NASA Technical Reports Server (NTRS)

    Broschart, Stephen B.; Sweetser, Theodore H.; Angelopoulos, Vassilis; Folta, David; Woodard, Mark

    2015-01-01

    As of late-July 2011, the ARTEMIS mission is transferring two spacecraft from Lissajous orbits around Earth-Moon Lagrange Point #1 into highly-eccentric lunar science orbits. This paper presents the trajectory design for the transfer from Lissajous orbit to lunar orbit insertion, the period reduction maneuvers, and the science orbits through 2013. The design accommodates large perturbations from Earth's gravity and restrictive spacecraft capabilities to enable opportunities for a range of heliophysics and planetary science measurements. The process used to design the highly-eccentric ARTEMIS science orbits is outlined. The approach may inform the design of future planetary moon missions.

  8. Application of Time-Dependent Density Functional and Natural Bond Orbital Theories to the UV-vis Absorption Spectra of Some Phenolic Compounds.

    PubMed

    Markovi?, Svetlana; Tošovi?, Jelena

    2015-09-01

    The UV-vis properties of 22 natural phenolic compounds, comprising anthraquinones, neoflavonoids, and flavonoids were systematically examined. The time-dependent density functional theory (TDDFT) approach in combination with the B3LYP, B3LYP-D2, B3P86, and M06-2X functionals was used to simulate the UV-vis spectra of the investigated compounds. It was shown that all methods exhibit very good (B3LYP slightly better) performance in reproducing the examined UV-vis spectra. However, the shapes of the Kohn-Sham molecular orbitals (MOs) involved in electronic transitions were misleading in constructing the MO correlation diagrams. To provide better understanding of redistribution of electron density upon excitation, the natural bond orbital (NBO) analysis was applied. Bearing in mind the spatial and energetic separations, as well as the character of the ? bonding, lone pair, and ?* antibonding natural localized molecular orbitals (NLMOs), the "NLMO clusters" were constructed. NLMO cluster should be understood as a part of a molecule characterized with distinguished electron density. It was shown that all absorption bands including all electronic transitions need to be inspected to fully understand the UV-vis spectrum of a certain compound, and, thus, to learn more about its UV-vis light absorption. Our investigation showed that the TDDFT and NBO theories are complementary, as the results from the two approaches can be combined to interpret the UV-vis spectra. Agreement between the predictions of the TDDFT approach and those based on the NLMO clusters is excellent in the case of major electronic transitions and long wavelengths. It should be emphasized that the approach for investigation of UV-vis light absorption based on the NLMO clusters is applied for the first time. PMID:26274788

  9. Real weights, bound states and duality orbits

    E-print Network

    Marrani, Alessio; Romano, Luca

    2015-01-01

    We show that the duality orbits of extremal black holes in supergravity theories with symmetric scalar manifolds can be derived by studying the stabilizing subalgebras of suitable representatives, realized as bound states of specific weight vectors of the corresponding representation of the duality symmetry group. The weight vectors always correspond to weights that are real, where the reality properties are derived from the Tits-Satake diagram that identifies the real form of the Lie algebra of the duality symmetry group. Both N=2 magic Maxwell-Einstein supergravities and the semisimple infinite sequences of N=2 and N=4 theories in D=4 and 5 are considered, and various results, obtained over the years in the literature using different methods, are retrieved. In particular, we show that the stratification of the orbits of these theories occurs because of very specific properties of the representations: in the case of the theory based on the real numbers, whose symmetry group is maximally non-compact and there...

  10. Real weights, bound states and duality orbits

    E-print Network

    Alessio Marrani; Fabio Riccioni; Luca Romano

    2015-11-13

    We show that the duality orbits of extremal black holes in supergravity theories with symmetric scalar manifolds can be derived by studying the stabilizing subalgebras of suitable representatives, realized as bound states of specific weight vectors of the corresponding representation of the duality symmetry group. The weight vectors always correspond to weights that are real, where the reality properties are derived from the Tits-Satake diagram that identifies the real form of the Lie algebra of the duality symmetry group. Both N=2 magic Maxwell-Einstein supergravities and the semisimple infinite sequences of N=2 and N=4 theories in D=4 and 5 are considered, and various results, obtained over the years in the literature using different methods, are retrieved. In particular, we show that the stratification of the orbits of these theories occurs because of very specific properties of the representations: in the case of the theory based on the real numbers, whose symmetry group is maximally non-compact and therefore all the weights are real, the stratification is due to the presence of weights of different length, while in the other cases it is due to the presence of complex weights.

  11. A Neptune Orbiter Mission

    NASA Technical Reports Server (NTRS)

    Wallace, R. A.; Spilker, T. R.

    1998-01-01

    This paper describes the results of new analyses and mission/system designs for a low cost Neptune Orbiter mission. Science and measurement objectives, instrumentation, and mission/system design options are described and reflect an aggressive approach to the application of new advanced technologies expected to be available and developed over the next five to ten years.

  12. Global orbit corrections

    SciTech Connect

    Symon, K.

    1987-11-01

    There are various reasons for preferring local (e.g., three bump) orbit correction methods to global corrections. One is the difficulty of solving the mN equations for the required mN correcting bumps, where N is the number of superperiods and m is the number of bumps per superperiod. The latter is not a valid reason for avoiding global corrections, since, we can take advantage of the superperiod symmetry to reduce the mN simultaneous equations to N separate problems, each involving only m simultaneous equations. Previously, I have shown how to solve the general problem when the machine contains unknown magnet errors of known probability distribution; we made measurements of known precision of the orbit displacements at a set of points, and we wish to apply correcting bumps to minimize the weighted rms orbit deviations. In this report, we will consider two simpler problems, using similar methods. We consider the case when we make M beam position measurements per superperiod, and we wish to apply an equal number M of orbit correcting bumps to reduce the measured position errors to zero. We also consider the problem when the number of correcting bumps is less than the number of measurements, and we wish to minimize the weighted rms position errors. We will see that the latter problem involves solving equations of a different form, but involving the same matrices as the former problem.

  13. Lunar Orbit Anomaly

    NASA Astrophysics Data System (ADS)

    Riofrio, L.

    2012-12-01

    Independent experiments show a large anomaly in measurements of lunar orbital evolution, with applications to cosmology and the speed of light. The Moon has long been known to be slowly drifting farther from Earth due to tidal forces. The Lunar Laser Ranging Experiment (LLRE) indicates the Moon's semimajor axis increasing at 3.82 ± .07 cm/yr, anomalously high. If the Moon were today gaining angular momentum at this rate, it would have coincided with Earth less than 2 Gyr ago. Study of tidal rhythmites indicates a rate of 2.9 ± 0.6 cm/yr. Historical eclipse observations independently measure a recession rate of 2.82 ± .08 cm/yr. Detailed numerical simulation of lunar orbital evolution predicts 2.91 cm/yr. LLRE differs from three independent experiments by over12 sigma. A cosmology where speed of light c is related to time t by GM=tc^3 has been suggested to predict the redshifts of Type Ia supernovae, and a 4.507034% proportion of baryonic matter. If c were changing in the amount predicted, lunar orbital distance would appear to increase by an additional 0.935 cm/yr. An anomaly in the lunar orbit may be precisely calculated, shedding light on puzzles of 'dark energy'. In Planck units this cosmology may be summarized as M=R=t.Lunar Recession Rate;

  14. Sedna Orbit Animation

    NASA Technical Reports Server (NTRS)

    2004-01-01

    This animation shows the location of the newly discovered planet-like object, dubbed 'Sedna,' in relation to the rest of the solar system. Starting at the inner solar system, which includes the orbits of Mercury, Venus, Earth, and Mars (all in yellow), the view pulls away through the asteroid belt and the orbits of the outer planets beyond (green). Pluto and the distant Kuiper Belt objects are seen next until finally Sedna comes into view. As the field widens the full orbit of Sedna can be seen along with its current location. Sedna is nearing its closest approach to the Sun; its 10,000 year orbit typically takes it to far greater distances. Moving past Sedna, what was previously thought to be the inner edge of the Oort cloud appears. The Oort cloud is a spherical distribution of cold, icy bodies lying at the limits of the Sun's gravitational pull. Sedna's presence suggests that this Oort cloud is much closer than scientists believed.

  15. Goddard Brouwer Orbit Bulletin

    NASA Technical Reports Server (NTRS)

    Morgan, D. B.; Gordon, R. A.

    1971-01-01

    The bulletin provides operational support for earth space research and technological missions by producing a tape containing pertinent spacecraft orbital information which is provided to a number of cities around the world in support of individual missions. A program description of the main and associated subroutines, and a complete description of the input, output and requirements of the bulletin program are presented.

  16. The 2D surfaces that generate Newtonian and general relativistic orbits with small eccentricities

    E-print Network

    Middleton, Chad A

    2015-01-01

    Embedding diagrams prove to be quite useful when learning general relativity as they offer a way of visualizing spacetime curvature through warped two dimensional (2D) surfaces. In this manuscript we present a different 2D construct that also serves as a useful conceptual tool for gaining insight into gravitation, in particular, orbital dynamics - namely the cylindrically symmetric surfaces that generate Newtonian and general relativistic orbits with small eccentricities. Although we first show that no such surface exists that can exactly reproduce the arbitrary bound orbits of Newtonian gravitation or of general relativity (or, more generally, of any spherically symmetric potential), surfaces do exist that closely approximate the resulting orbital motion for small eccentricities; exactly the regime that describes the motion of the solar system planets. These surfaces help to illustrate the similarities, as well as the differences, between the two theories of gravitation (i.e. stationary elliptical orbits in ...

  17. CO-ORBITAL OLIGARCHY

    SciTech Connect

    Collins, Benjamin F.; Sari, Re'em

    2009-04-15

    We present a systematic examination of the changes in semimajor axis of a protoplanet as it interacts with other protoplanets in the presence of eccentricity dissipation. For parameters relevant to the oligarchic stage of planet formation, dynamical friction keeps the typical eccentricities small and prevents orbit crossing. Interactions at impact parameters greater than several Hill radii cause the protoplanets to repel each other; if the impact parameter is instead much less than the Hill radius, the protoplanets shift slightly in semimajor axis but remain otherwise unperturbed. If the orbits of two or more protoplanets are separated by less than a Hill radius, they are each pushed toward an equilibrium spacing between their neighbors and can exist as a stable co-orbital system. In the shear-dominated oligarchic phase of planet formation, we show that the feeding zones contain several oligarchs instead of only one. Growth of the protoplanets in the oligarchic phase drives the disk to an equilibrium configuration that depends on the mass ratio of protoplanets to planetesimals, {sigma}/{sigma}. Early in the oligarchic phase, when {sigma}/{sigma} is low, the spacing between rows of co-orbital oligarchs are about 5 Hill radii wide, rather than the 10 Hill radii cited in the literature. It is likely that at the end of oligarchy, the average number of co-orbital oligarchs is greater than unity. In the outer solar system, this raises the disk mass required to form the ice giants. In the inner solar system, this lowers the mass of the final oligarchs and requires more giant impacts than previously estimated. This result provides additional evidence that Mars is not an untouched leftover from the oligarchic phase, but must be composed of several oligarchs assembled through giant impacts.

  18. Shuttle on-orbit rendezvous targeting: Circular orbits

    NASA Technical Reports Server (NTRS)

    Bentley, E. L.

    1972-01-01

    The strategy and logic used in a space shuttle on-orbit rendezvous targeting program are described. The program generates ascent targeting conditions for boost to insertion into an intermediate parking orbit, and generates on-orbit targeting and timeline bases for each maneuver to effect rendezvous with a space station. Time of launch is determined so as to eliminate any plane change, and all work was performed for a near-circular space station orbit.

  19. Payload/orbiter contamination control requirement study

    NASA Technical Reports Server (NTRS)

    Bareiss, L. E.; Ress, E. B.

    1975-01-01

    The results of a contamination impact analysis upon the spacelab carrier and the spacelab carrier upon some of its potential payloads are presented. These results are based upon contamination computer modeling techniques developed to predict the induced environment for spacelab and to provide the basis for evaluation of the predicted environment against the current on orbit contamination control criteria as specified for payloads. Those spacelab carrier contamination sources evaluated against the stated contamination control criteria were outgassing/offgassing of the major nonmetallic thermal control coating of the spacelab carriers, spacelab core and experiment module and tunnel cabin atmosphere leakage, avionics bay vent, spacelab condensate vent, random particulate sloughing, and the return flux of the molecular content of these sources from the gas-gas interactions with the ambient orbital environment. It is indicated that the spacelab carrier can meet the intent of the contamination control criteria through incorporating known contamination control practices.

  20. Orbital Motions in Binary Protostellar Systems

    NASA Astrophysics Data System (ADS)

    Rodríguez, L. F.

    2004-08-01

    Using high-resolution ( ˜ 0to z @. hss ''1), multi-epoch Very Large Array observations, we have detected orbital motions in several low-luminosity protobinary systems in the Taurus and ? Ophiuchus molecular complexes. The masses obtained from Kepler's third law are of the order of 0.5 to 2 M?, as expected for such low-mass protostars. The relatively large bolometric luminosities of these young systems corroborates the notion that protostars obtain most of their luminosity from accretion and not from nuclear reactions. In addition, in one of the sources studied (a multiple system in Taurus), a low-mass young star has shown a drastic change in its orbit after a close approach with another component of the system, presumed to be a double star. The large proper motion achieved by this low mass protostar (20 km s-1), suggests an ejection from the system.

  1. Collective sliding states for colloidal molecular crystals

    SciTech Connect

    Reichhardt, Charles; Reichhardt, Cynthia

    2008-01-01

    We study the driving of colloidal molecular crystals over periodic substrates such as those created with optical traps. The n-merization that occurs in the colloidal molecular crystal states produces a remarkably rich variety of distinct dynamical behaviors, including polarization effects within the pinned phase and the formation of both ordered and disordered sliding phases. Using computer simulations, we map the dynamic phase diagrams as a function of substrate strength for dimers and trimers on a triangular substrate, and correlate features on the phase diagram with transport signatures.

  2. Close up view of the Orbiter Discovery in the Orbiter ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    Close up view of the Orbiter Discovery in the Orbiter Processing Facility at Kennedy Space Center. The view is a detail of the aft, starboard landing gear and a general view of the Thermal Protection System tiles around the landing-gear housing. - Space Transportation System, Orbiter Discovery (OV-103), Lyndon B. Johnson Space Center, 2101 NASA Parkway, Houston, Harris County, TX

  3. 76 FR 63654 - Outer Continental Shelf Official Protraction Diagram, Lease Maps, and Supplemental Official Outer...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-10-13

    ...Shelf Official Protraction Diagram, Lease Maps, and Supplemental Official Outer Continental...Official Protraction Diagram (OPD), Lease Maps, and Supplemental Official OCS Block Diagrams...OCS Official Protraction Diagram, Lease Maps, and Supplemental Official OCS Shelf...

  4. SPECS: Orbital debris removal

    NASA Technical Reports Server (NTRS)

    1991-01-01

    The debris problem has reached a stage at which the risk to satellites and spacecraft has become substantial in low Earth orbit (LEO). This research discovered that small particles posed little threat to spacecraft because shielding can effectively prevent these particles from damaging the spacecraft. The research also showed that, even though collision with a large piece of debris could destroy the spacecraft, the large pieces of debris pose little danger because they can be tracked and the spacecraft can be maneuvered away from these pieces. Additionally, there are many current designs to capture and remove large debris particles from the space environment. From this analysis, it was decided to concentrate on the removal of medium-sized orbital debris, that is, those pieces ranging from 1 cm to 50 cm in size. The current design incorporates a transfer vehicle and a netting vehicle to capture the medium-sized debris. The system is based near an operational space station located at 28.5 deg inclination and 400 km altitude. The system uses ground-based tracking to determine the location of a satellite breakup or debris cloud. These data are uploaded to the transfer vehicle, which proceeds to rendezvous with the debris at a lower altitude parking orbit. Next, the netting vehicle is deployed, tracks the targeted debris, and captures it. After expending the available nets, the netting vehicle returns to the transfer vehicle for a new netting module and continues to capture more debris in the target area. Once all the netting modules are expended, the transfer vehicle returns to the space station's orbit where it is resupplied with new netting modules from a space shuttle load. The new modules are launched by the shuttle from the ground and the expended modules are taken back to Earth for removal of the captured debris, refueling, and repacking of the nets. Once the netting modules are refurbished, they are taken back into orbit for reuse. In a typical mission, the system has the ability to capture 50 pieces of orbital debris. One mission will take approximately six months and the system is designed to allow for a 30 deg inclination change on the outgoing and incoming trips of the transfer vehicle.

  5. Helioseismology with Solar Orbiter

    NASA Astrophysics Data System (ADS)

    Löptien, Björn; Birch, Aaron C.; Gizon, Laurent; Schou, Jesper; Appourchaux, Thierry; Blanco Rodríguez, Julián; Cally, Paul S.; Dominguez-Tagle, Carlos; Gandorfer, Achim; Hill, Frank; Hirzberger, Johann; Scherrer, Philip H.; Solanki, Sami K.

    2015-12-01

    The Solar Orbiter mission, to be launched in July 2017, will carry a suite of remote sensing and in-situ instruments, including the Polarimetric and Helioseismic Imager (PHI). PHI will deliver high-cadence images of the Sun in intensity and Doppler velocity suitable for carrying out novel helioseismic studies. The orbit of the Solar Orbiter spacecraft will reach a solar latitude of up to 21? (up to 34? by the end of the extended mission) and thus will enable the first local helioseismology studies of the polar regions. Here we consider an array of science objectives to be addressed by helioseismology within the baseline telemetry allocation (51 Gbit per orbit, current baseline) and within the science observing windows (baseline 3×10 days per orbit). A particularly important objective is the measurement of large-scale flows at high latitudes (rotation and meridional flow), which are largely unknown but play an important role in flux transport dynamos. For both helioseismology and feature tracking methods convection is a source of noise in the measurement of longitudinally averaged large-scale flows, which decreases as T -1/2 where T is the total duration of the observations. Therefore, the detection of small amplitude signals (e.g., meridional circulation, flows in the deep solar interior) requires long observation times. As an example, one hundred days of observations at lower spatial resolution would provide a noise level of about three m/s on the meridional flow at 80? latitude. Longer time-series are also needed to study temporal variations with the solar cycle. The full range of Earth-Sun-spacecraft angles provided by the orbit will enable helioseismology from two vantage points by combining PHI with another instrument: stereoscopic helioseismology will allow the study of the deep solar interior and a better understanding of the physics of solar oscillations in both quiet Sun and sunspots. We have used a model of the PHI instrument to study its performance for helioseismology applications. As input we used a 6 hr time-series of realistic solar magneto-convection simulation (Stagger code) and the SPINOR radiative transfer code to synthesize the observables. The simulated power spectra of solar oscillations show that the instrument is suitable for helioseismology. In particular, the specified point spread function, image jitter, and photon noise are no obstacle to a successful mission.

  6. Orbital Complications of Sinusitis

    PubMed Central

    Radovani, Pjerin; Vasili, Dritan; Xhelili, Mirela; Dervishi, Julian

    2013-01-01

    Background: Despite the modern antibiotherapies applied in the practice of otorhinolaryngology, the orbital complications of sinusitis are still considered a serious threat to essential functions of the eye, including loss of vision, and at worst, life threatening symptoms. Aims: The goal of this study is to consider and analyse patients who were treated for these complications in the last decade in our hospital, which is the only tertiary hospital in our country. Study Design: Retrospective analysis of cases. Methods: In our practice, cases treated in the hospital are rhinosinusitis cases where surgical intervention is necessary, or those with a suspicion of complications. Between the years 1999 and 2009 there were 177 cases, the clinical charts of which were reviewed. The cases that are omitted from this study are those involving soft tissues, bone, and intracranial complications. The diagnoses were determined based on anamnesis, anterior rhinoscopy, x-rays of the sinuses with the Water’s projection or where there was a suspicion of a complication, and CT scans with coronal and axial projections. In all cases, intensive treatment was initiated with a combination of cefalosporines, aminoglycosides and Proetz manoeuvre. When an improvement in the conditions did not occur within 24–48 hours, we intervened with a surgical procedure, preferably the Lynch-Patterson external frontoethmoidectomy. Results: In our study, we encountered 35 cases (19.8%) of orbital complications with an average age of 25 (range: 3–75); Palpebral inflammatory oedema (15), orbital cellulitis (10), subperiosteal abscess (6), orbital abscess (3), and cavernous sinus thrombosis (1 patient). The average time that patients remained in hospital was 4.6 days; for those with orbital complications this was 7 days. Conclusion: Orbital complications of sinusitis are considered to be severe pathologies. The appearance of oedema in the corner of the eye should be evaluated immediately and the means to exclude acute sinusitis should be taken under serious consideration. Early diagnosis and aggressive treatment are key to the reduction of these unwanted manifestations. PMID:25207092

  7. Kepler's Orbit - Duration: 31 seconds.

    NASA Video Gallery

    Kepler does not orbit the Earth, rather it orbits the Sun in concert with the Earth, slowly drifting away from Earth. Every 61 Earth years, Kepler and Earth will pass by each other. Throughout the ...

  8. Autonomous Aerobraking for Mars Orbiters

    NASA Astrophysics Data System (ADS)

    Prince, J. L.

    2012-06-01

    Autonomous Aerobraking is a developing technology that will reduce cost and increase flexibility of an aerobraking orbiter around Mars. Currently in its second phase of development, autonomous aerobraking could be implemented for a 2018 Mars orbiter.

  9. Failure Assessment Diagram for Titanium Brazed Joints

    NASA Technical Reports Server (NTRS)

    Flom, Yury; Jones, Justin S.; Powell, Mollie M.; Puckett, David F.

    2011-01-01

    The interaction equation was used to predict failure in Ti-4V-6Al joints brazed with Al 1100 filler metal. The joints used in this study were geometrically similar to the joints in the brazed beryllium metering structure considered for the ATLAS telescope. This study confirmed that the interaction equation R(sub sigma) + R(sub Tau) = 1, where R(sub sigma) and R(sub Tau)are normal and shear stress ratios, can be used as conservative lower bound estimate of the failure criterion in ATLAS brazed joints as well as for construction of the Failure Assessment Diagram (FAD).

  10. Martian satellite orbits and ephemerides

    NASA Astrophysics Data System (ADS)

    Jacobson, R. A.; Lainey, V.

    2014-11-01

    We discuss the general characteristics of the orbits of the Martian satellites, Phobos and Deimos. We provide a concise review of the various descriptions of the orbits by both analytical theories and direct numerical integrations of their equations of motion. After summarizing the observational data used to determine the orbits, we discuss the results of our latest orbits obtained from a least squares fit to the data.

  11. Mercury orbiter transport study

    NASA Technical Reports Server (NTRS)

    Friedlander, A. L.; Feingold, H.

    1977-01-01

    A data base and comparative performance analyses of alternative flight mode options for delivering a range of payload masses to Mercury orbit are provided. Launch opportunities over the period 1980-2000 are considered. Extensive data trades are developed for the ballistic flight mode option utilizing one or more swingbys of Venus. Advanced transport options studied include solar electric propulsion and solar sailing. Results show the significant performance tradeoffs among such key parameters as trip time, payload mass, propulsion system mass, orbit size, launch year sensitivity and relative cost-effectiveness. Handbook-type presentation formats, particularly in the case of ballistic mode data, provide planetary program planners with an easily used source of reference information essential in the preliminary steps of mission selection and planning.

  12. Weyl group orbits on Kac--Moody root systems

    E-print Network

    Lisa Carbone; Alexander Conway; Walter Freyn; Diego Penta

    2015-06-17

    Let $\\mathcal{D}$ be a Dynkin diagram and let $\\Pi=\\{\\alpha_1,\\dots ,\\alpha_{\\ell}\\}$ be the simple roots of the corresponding Kac--Moody root system. Let $\\mathfrak{h}$ denote the Cartan subalgebra, let $W$ denote the Weyl group and let $\\Delta$ denote the set of all roots. The action of $W$ on $\\mathfrak{h}$, and hence on $\\Delta$, is the discretization of the action of the Kac--Moody algebra. Understanding the orbit structure of $W$ on $\\Delta$ is crucial for many physical applications. We show that for $i\

  13. An Orbit Plan toward AKATSUKI Venus Reencounter and Orbit Injection

    NASA Technical Reports Server (NTRS)

    Kawakatsu, Yasuhiro; Campagnola, Stefano; Hirose, Chikako; Ishii, Nobuaki

    2012-01-01

    On December 7, 2010, AKATSUKI, the Japanese Venus explorer reached its destination and tried to inject itself into Venus orbit. However, due to a malfunction of the propulsion system, the maneuver was interrupted and AKATSUKI again escaped out from the Venus into an interplanetary orbit. Telemetry data from AKATSUKI suggests the possibility to perform orbit maneuvers to reencounter the Venus and retry Venus orbit injection. Reported in this paper is an orbit plan investigated under this situation. The latest results reflecting the maneuvers conducted in the autumn 2011 is introduced as well.

  14. Circular-Orbit Maintenance Strategies for Primitive Body Orbiters

    NASA Technical Reports Server (NTRS)

    Wallace, Mark S.; Broschart, Stephen

    2013-01-01

    For missions to smaller primitive bodies, solar radiation pressure (SRP) is a significant perturbation to Keplerian dynamics. For most orbits, SRP drives large oscillations in orbit eccentricity, which leads to large perturbations from the irregular gravity field at periapsis. Ultimately, chaotic motion results that often escapes or impacts that body. This paper presents an orbit maintenance strategy to keep the orbit eccentricity small, thus avoiding the destabilizing secondary interaction with the gravity field. An estimate of the frequency and magnitude of the required maneuvers as a function of the orbit and body parameters is derived from the analytic perturbation equations.

  15. Spectrophotovoltaic orbital power generation

    NASA Technical Reports Server (NTRS)

    Onffroy, J. R.

    1980-01-01

    The feasibilty of a spectrophotovoltaic orbital power generation system that optically concentrates solar energy is demonstrated. A dichroic beam-splitting mirror is used to divide the solar spectrum into two wavebands. Absorption of these wavebands by GaAs and Si solar cell arrays with matched energy bandgaps increases the cell efficiency while decreasing the amount of heat that must be rejected. The projected cost per peak watt if this system is $2.50/W sub p.

  16. Rhino-orbital zygomycosis.

    PubMed Central

    Ellis, C J; Daniel, S E; Kennedy, P G; Oppenheimer, S M; Scaravilli, F

    1985-01-01

    A 63-year-old diabetic man presented with sinusitis with orbital and intracranial signs progressing over one week, due to zygomycosis. Despite control of the diabetes, surgical excision of infected tissue and antifungal therapy he died in the fifth week of illness. Pathological study showed extensive fungal infiltration of periorbital structures and mycotic thrombosis of many blood vessels with associated necrosis and infarction of fat and extraocular muscles. Images PMID:4039749

  17. 'Spider' in Earth Orbit

    NASA Technical Reports Server (NTRS)

    1969-01-01

    View of the Apollo 9 Lunar Module 'Spider' in a lunar landing configuration photographed by Command Module pilot David Scott inside the Command/Service Module 'Gumdrop' on the fifth day of the Apollo 9 earth-orbital mission. The landing gear on 'Spider' has been deployed. lunar surface probes (sensors) extend out from the landing gear foot pads. Inside the 'Spider' were astronauts James A. McDivitt, Apollo 9 Commander; and Russell L. Schweickart, Lunar Module pilot.

  18. Small Mercury Relativity Orbiter

    NASA Technical Reports Server (NTRS)

    Bender, Peter L.; Vincent, Mark A.

    1989-01-01

    The accuracy of solar system tests of gravitational theory could be very much improved by range and Doppler measurements to a Small Mercury Relativity Orbiter. A nearly circular orbit at roughly 2400 km altitude is assumed in order to minimize problems with orbit determination and thermal radiation from the surface. The spacecraft is spin-stabilized and has a 30 cm diameter de-spun antenna. With K-band and X-band ranging systems using a 50 MHz offset sidetone at K-band, a range accuracy of 3 cm appears to be realistically achievable. The estimated spacecraft mass is 50 kg. A consider-covariance analysis was performed to determine how well the Earth-Mercury distance as a function of time could be determined with such a Relativity Orbiter. The minimum data set is assumed to be 40 independent 8-hour arcs of tracking data at selected times during a two year period. The gravity field of Mercury up through degree and order 10 is solved for, along with the initial conditions for each arc and the Earth-Mercury distance at the center of each arc. The considered parameters include the gravity field parameters of degree 11 and 12 plus the tracking station coordinates, the tropospheric delay, and two parameters in a crude radiation pressure model. The conclusion is that the Earth-Mercury distance can be determined to 6 cm accuracy or better. From a modified worst-case analysis, this would lead to roughly 2 orders of magnitude improvement in the knowledge of the precession of perihelion, the relativistic time delay, and the possible change in the gravitational constant with time.

  19. High-order-harmonic generation in homonuclear and heteronuclear diatomic molecules: Exploration of multiple orbital contributions

    E-print Network

    Heslar, John; Telnov, Dmitry A.; Chu, Shih-I

    2011-04-22

    -electron nonperturbative investigation of HHG processes of homonuclear (N2 and F2) and heteronuclear (CO, BF, and HF) molecules in intense ultrashort laser pulses with the emphasis on the role of multiple molecular orbitals (MOs). The results reveal intriguing...

  20. Phase diagram of a square-well model in two dimensions

    NASA Astrophysics Data System (ADS)

    Armas-Pérez, Julio C.; Quintana-H, Jacqueline; Chapela, Gustavo A.; Velasco, Enrique; Navascués, Guillermo

    2014-02-01

    The phase behavior of a two-dimensional square-well model of width 1.5?, with emphasis on the low-temperature and/or high-density region, is studied using Monte Carlo simulation in the canonical and isothermal-isobaric ensembles, and discontinuous molecular-dynamics simulation in the canonical ensemble. Several properties, such as equations of state, Binder cumulant, order parameters, and correlation functions, were computed. Numerical evidence for vapor, liquid, hexatic, and triangular solid is given, and, in addition, a non-compact solid with square-lattice symmetry is obtained. The global phase diagram is traced out in detail (or sketched approximately whenever only inaccurate information could be obtained). The solid region of the phase diagram is explained using a simple mean-field model.

  1. Phase diagram of a square-well model in two dimensions.

    PubMed

    Armas-Pérez, Julio C; Quintana-H, Jacqueline; Chapela, Gustavo A; Velasco, Enrique; Navascués, Guillermo

    2014-02-14

    The phase behavior of a two-dimensional square-well model of width 1.5?, with emphasis on the low-temperature and/or high-density region, is studied using Monte Carlo simulation in the canonical and isothermal-isobaric ensembles, and discontinuous molecular-dynamics simulation in the canonical ensemble. Several properties, such as equations of state, Binder cumulant, order parameters, and correlation functions, were computed. Numerical evidence for vapor, liquid, hexatic, and triangular solid is given, and, in addition, a non-compact solid with square-lattice symmetry is obtained. The global phase diagram is traced out in detail (or sketched approximately whenever only inaccurate information could be obtained). The solid region of the phase diagram is explained using a simple mean-field model. PMID:24527928

  2. Frozen Orbital Plane Solutions for Satellites in Nearly Circular Orbit

    NASA Astrophysics Data System (ADS)

    Ulivieri, Carlo; Circi, Christian; Ortore, Emiliano; Bunkheila, Federico; Todino, Francesco

    2013-08-01

    This paper deals with the determination of the initial conditions (right ascension of the ascending node and inclination) that minimize the orbital plane variation for nearly circular orbits with a semimajor axis between 3 and 10 Earth radii. An analysis of two-line elements over the last 40 years for mid-, geostationary-, and high-Earth orbits has shown, for initially quasi-circular orbits, low eccentricity variations up to the geostationary altitude. This result makes the application of mathematical models based on satellite circular orbits advantageous for a fast prediction of long-term temporal evolution of the orbital plane. To this purpose, a previous model considering the combined effect due to the Earth's oblateness, moon, and sun (both in circular orbit) has been improved in terms of required computational time and accuracy. The eccentricity of the sun and moon and the equinoctial precession have been taken into account. Resonance phenomena with the lunar plane motion have been found in mid-Earth orbit. Dynamical properties concerning the precession motions of the orbital pole have been investigated, and frozen solutions for geosynchronous and navigation satellites have been proposed. Finally, an accurate model validation has also been carried out by comparing the obtained results with two-line elements of abandoned geostationary-Earth orbit and mid-Earth orbit satellites.

  3. Automatic Construction of Timing Diagrams from UML/MARTE Models for Real-Time Embedded Software

    E-print Network

    Jee, Eunkyoung

    Automatic Construction of Timing Diagrams from UML/MARTE Models for Real-Time Embedded Software sequence diagrams and state machine diagrams with MARTE annotations. The proposed approach enables de--Methodologies Keywords UML, MARTE, timing diagram, state machine diagram, se- quence diagram, real-time embedded software

  4. Isolated pulsar spin evolution on the diagram

    NASA Astrophysics Data System (ADS)

    Ridley, J. P.; Lorimer, D. R.

    2010-05-01

    We look at two contrasting spin-down models for isolated radio pulsars and, accounting for selection effects, synthesize observable populations. While our goal is to reproduce all of the observable characteristics, in this paper we pay particular attention to the form of the spin period versus period derivative () diagram and its dependence on various pulsar properties. We analyse the initial spin period, the braking index, the magnetic field, various beaming models as well as the pulsar's luminosity. In addition to considering the standard magnetic dipole model for pulsar spin-down, we also consider the recent hybrid model proposed by Contopoulos and Spitkovsky. The magnetic dipole model, however, does a better job of reproducing the observed pulsar population. We conclude that random alignment angles and period-dependent luminosity distributions are essential to reproduce the observed diagram. We also consider the time decay of alignment angles and attempt to reconcile various models currently being studied. We conclude that in order to account for recent evidence for the alignment found by Weltevrede and Johnston, the braking torque on a neutron star should not depend strongly on the inclination. Our simulation code is publicly available and includes a web-based interface to examine the results and make predictions for yields of current and future surveys.

  5. Critical point analysis of phase envelope diagram

    NASA Astrophysics Data System (ADS)

    Soetikno, Darmadi; Kusdiantara, Rudy; Puspita, Dila; Sidarto, Kuntjoro A.; Siagian, Ucok W. R.; Soewono, Edy; Gunawan, Agus Y.

    2014-03-01

    Phase diagram or phase envelope is a relation between temperature and pressure that shows the condition of equilibria between the different phases of chemical compounds, mixture of compounds, and solutions. Phase diagram is an important issue in chemical thermodynamics and hydrocarbon reservoir. It is very useful for process simulation, hydrocarbon reactor design, and petroleum engineering studies. It is constructed from the bubble line, dew line, and critical point. Bubble line and dew line are composed of bubble points and dew points, respectively. Bubble point is the first point at which the gas is formed when a liquid is heated. Meanwhile, dew point is the first point where the liquid is formed when the gas is cooled. Critical point is the point where all of the properties of gases and liquids are equal, such as temperature, pressure, amount of substance, and others. Critical point is very useful in fuel processing and dissolution of certain chemicals. Here in this paper, we will show the critical point analytically. Then, it will be compared with numerical calculations of Peng-Robinson equation by using Newton-Raphson method. As case studies, several hydrocarbon mixtures are simulated using by Matlab.

  6. The Critical Importance of Russell's Diagram

    E-print Network

    Gingerich, Owen

    2013-01-01

    The idea of dwarf and giants stars, but not the nomenclature, was first established by Eijnar Hertzsprung in 1905; his first diagrams in support appeared in 1911. In 1913 Henry Norris Russell could demonstrate the effect far more strikingly because he measured the parallaxes of many stars at Cambridge, and could plot absolute magnitude against spectral type for many points. The general concept of dwarf and giant stars was essential in the galactic structure work of Harlow Shapley, Russell's first graduate student. In order to calibrate the period-luminosity relation of Cepheid variables, he was obliged to fall back on statistical parallax using only 11 Cepheids, a very sparse sample. Here the insight provided by the Russell diagram became critical. The presence of yellow K giant stars in globular clusters credentialed his calibration of the period-luminosity relation by showing that the calibrated luminosity of the Cepheids was comparable to the luminosity of the K giants. It is well known that in 1920 Shaple...

  7. Automated D/3 to Visio Analog Diagrams

    Energy Science and Technology Software Center (ESTSC)

    2000-08-10

    ADVAD1 reads an ASCII file containing the D/3 DCS MDL input for analog points for a D/3 continuous database. It uses the information in the files to create a series of Visio files representing the structure of each analog chain, one drawing per Visio file. The actual drawing function is performed by Visio (requires Visio version 4.5+). The user can configure the program to select which fields in the database are shown on the diagrammore »and how the information is to be presented. This gives a visual representation of the structure of the analog chains, showing selected fields in a consistent manner. Updating documentation can be done easily and the automated approach eliminates human error in the cadding process. The program can also create the drawings far faster than a human operator is capable, able to create approximately 270 typical diagrams in about 8 minutes on a Pentium II 400 MHz PC. The program allows for multiple option sets to be saved to provide different settings (i.e., different fields, different field presentations, and /or different diagram layouts) for various scenarios or facilities on one workstation. Option sets may be exported from the Windows registry to allow duplication of settings on another workstation.« less

  8. Critical point analysis of phase envelope diagram

    SciTech Connect

    Soetikno, Darmadi; Siagian, Ucok W. R.; Kusdiantara, Rudy Puspita, Dila Sidarto, Kuntjoro A. Soewono, Edy; Gunawan, Agus Y.

    2014-03-24

    Phase diagram or phase envelope is a relation between temperature and pressure that shows the condition of equilibria between the different phases of chemical compounds, mixture of compounds, and solutions. Phase diagram is an important issue in chemical thermodynamics and hydrocarbon reservoir. It is very useful for process simulation, hydrocarbon reactor design, and petroleum engineering studies. It is constructed from the bubble line, dew line, and critical point. Bubble line and dew line are composed of bubble points and dew points, respectively. Bubble point is the first point at which the gas is formed when a liquid is heated. Meanwhile, dew point is the first point where the liquid is formed when the gas is cooled. Critical point is the point where all of the properties of gases and liquids are equal, such as temperature, pressure, amount of substance, and others. Critical point is very useful in fuel processing and dissolution of certain chemicals. Here in this paper, we will show the critical point analytically. Then, it will be compared with numerical calculations of Peng-Robinson equation by using Newton-Raphson method. As case studies, several hydrocarbon mixtures are simulated using by Matlab.

  9. Instability Regions in the Upper HR Diagram

    NASA Technical Reports Server (NTRS)

    deJager, Cornelis; Lobel, Alex; Nieuwenhuijzen, Hans; Stothers, Richard; Hansen, James E. (Technical Monitor)

    2001-01-01

    The following instability regions for blueward evolving supergiants are outlined and compared: (1) Areas in the Hertzsprung-Russell(HR) diagram where stars are dynamically unstable. (2) Areas where the effective acceleration in the upper part of the photospheres is negative, hence directed outward. (3) Areas where the sonic points of the stellar wind (Where wind velocity = sound velocity) are situated inside the photospheres, at a level deeper than tau(sub Ross) = 0.01. We compare the results with the positions of actual stars in the HR diagram and we find evidence that the recent strong contraction of the yellow hypergiant HR8752 was initiated in a period during which (g(sub eff)) is less than 0, whereupon the star became dynamically unstable. The instability and extreme shells around IRC+10420 are suggested to be related to three factors: (g(sub eff)) is less than 0; the sonic point is situated inside the photosphere; and the star is dynamically unstable.

  10. A design and critical technology issues for on-orbit resupply of superfluid helium

    NASA Technical Reports Server (NTRS)

    Hopkins, Richard A.; Mord, Allan J.

    1990-01-01

    The issues of and the solutions to the critical design and technology areas of the Superfluid Helium On-Orbit Transfer (SHOOT) experiment, presently under development at the NASA Goddard Spaceflight Center, are discussed. Special attention is given to the SHOOT design requirements for the 10,000-liter superfluid He resupply tanker system, the concept details of the system, and the resupply operations and their analysis. A block diagram of the SHOOT system is included along with fluid management schematic and configuration diagrams of the system and its subsystems. A summary of the dewar performance is also presented.

  11. Molecule diagram from space-grown crystals

    NASA Technical Reports Server (NTRS)

    2004-01-01

    Researchers' at Hauptman-Woodward Medical Research Institute, in Buffalo, N.Y. have analyzed the molecular structures of insulin crystals grown during Space Shuttle experiments and are unlocking the mystery of how insulin works.

  12. Superconductivity with Rashba spin-orbit coupling and magnetic field.

    PubMed

    Loder, Florian; Kampf, Arno P; Kopp, Thilo

    2013-09-11

    Two-dimensional electron systems at oxide interfaces are often influenced by a Rashba type spin-orbit coupling, which is tunable by a transverse electric field. Ferromagnetism near the interface can simultaneously induce strong local magnetic fields. This combination of spin-orbit coupling and magnetism leads to asymmetric two-sheeted Fermi surfaces, on which either intra- or inter-band pairing is favored. The superconducting order parameters are derived within a microscopic pairing model realizing both the Bardeen-Cooper-Schrieffer superconductor with inter-band pairing and a mixed parity state with finite-momentum intra-band pairing. We present a phase diagram for the superconducting groundstates and analyze the density of states, the spectra, and the momentum distribution functions of the different phases. The results are discussed in the context of superconductivity and ferromagnetism at LaAlO3-SrTiO3 interfaces and superconductors with broken inversion symmetry. PMID:23934775

  13. Orbital maneuvers and space rendezvous

    NASA Astrophysics Data System (ADS)

    Butikov, Eugene I.

    2015-12-01

    Several possibilities of launching a space vehicle from the orbital station are considered and compared. Orbital maneuvers discussed in the paper can be useful in designing a trajectory for a specific space mission. The relative motion of orbiting bodies is investigated on examples of spacecraft rendezvous with the space station that stays in a circular orbit around the Earth. An elementary approach is illustrated by an accompanying simulation computer program and supported by a mathematical treatment based on fundamental laws of physics and conservation laws. Material is appropriate for engineers and other personnel involved in space exploration, undergraduate and graduate students studying classical physics and orbital mechanics.

  14. Applying state diagrams to food processing and development

    NASA Technical Reports Server (NTRS)

    Roos, Y.; Karel, M.

    1991-01-01

    The physical state of food components affects their properties during processing, storage, and consumption. Removal of water by evaporation or by freezing often results in formation of an amorphous state (Parks et al., 1928; Troy and Sharp, 1930; Kauzmann, 1948; Bushill et al., 1965; White and Cakebread, 1966; Slade and Levine, 1991). Amorphous foods are also produced from carbohydrate melts by rapid cooling after extrusion or in the manufacturing of hard sugar candies and coatings (Herrington and Branfield, 1984). Formation of the amorphous state and its relation to equilibrium conditions are shown in Fig. 1 [see text]. The most important change, characteristic of the amorphous state, is noticed at the glass transition temperature (Tg), which involves transition from a solid "glassy" to a liquid-like "rubbery" state. The main consequence of glass transition is an increase of molecular mobility and free volume above Tg, which may result in physical and physico-chemical deteriorative changes (White and Cakebread, 1966; Slade and Levine, 1991). We have conducted studies on phase transitions of amorphous food materials and related Tg to composition, viscosity, stickiness, collapse, recrystallization, and ice formation. We have also proposed that some diffusion-limited deteriorative reactions are controlled by the physical state in the vicinity of Tg (Roos and Karel, 1990, 1991a, b, c). The results are summarized in this article, with state diagrams based on experimental and calculated data to characterize the relevant water content, temperature, and time-dependent phenomena of amorphous food components.

  15. Equilibration in Orbiting Heavy Ion Reactions

    NASA Astrophysics Data System (ADS)

    Shivakumar, Balasubramanian

    On the basis of this work, it seems apt to conclude that available experimental data are consistent with the interpretation of the formation, in the early stages of a heavy-ion interaction, of a rotating dinuclear molecular complex (DMC). The observed yields of massive reaction products can be identified with those DMCs that fragment during the course of their first revolution, and the process of fusion can be identified with those DMCs that live for a larger number of revolutions. The yields of massive fragments from such orbiting reactions are emitted from a system that retains a dinuclear shape. Within the constraints imposed by such a shape, energy, angular momentum, charge, and mass are equilibrated. Fusion results when the shape degree of freedom is also equilibrated. Data measured for the ('28)Si + ('12)C orbiting interaction are first presented to highlight the experimental signatures that suggest an orbiting interpretation. These data are used to establish the need for a study of the ('28)Si + ('14)N interaction. Motivated by an observation of the equilibration of energy and angular momentum in the ('28)Si + ('12)C measurement, and an indication of the equilibration of mass in a preliminary ('28)Si + ('14)N orbiting measurement, a model is developed to account for simultaneously, in quantitative fashion, the orbiting and fusion yields for the ('28)Si + ('12)C interaction. This further motivates the need for a detailed ('28)Si + ('14)N measurement in order to establish unambiguously whether orbiting interactions last long enough to permit the occurrence of mass equilibration. The experiment involves the study of forward angle yields of target-like reaction products in interactions between a ('28)Si beam and a ('14)N target. The details of the experimental procedure for the performance of such a measurement are then presented, followed by a discussion of the data analysis and reduction. From the measured relative ratio of the product yields, it is contended that orbiting reactions last long enough to permit the equilibration of charge and mass. An improved version of the model developed is found to be able to account for the observed relative yields of the reaction products. Possible improvements to the model formulation are then presented, and suggestions are made for future avenues of experimental and theoretical investigation.

  16. Lunar Prospector Orbit Determination Results

    NASA Technical Reports Server (NTRS)

    Beckman, Mark; Concha, Marco

    1998-01-01

    The orbit support for Lunar Prospector (LP) consists of three main areas: (1) cislunar orbit determination, (2) rapid maneuver assessment using Doppler residuals, and (3) routine mapping orbit determination. The cislunar phase consisted of two trajectory correction maneuvers during the translunar cruise followed by three lunar orbit insertion burns. This paper will detail the cislunar orbit determination accuracy and the real-time assessment of the cislunar trajectory correction and lunar orbit insertion maneuvers. The non-spherical gravity model of the Moon is the primary influence on the mapping orbit determination accuracy. During the first two months of the mission, the GLGM-2 lunar potential model was used. After one month in the mapping orbit, a new potential model was developed that incorporated LP Doppler data. This paper will compare and contrast the mapping orbit determination accuracy using these two models. LP orbit support also includes a new enhancement - a web page to disseminate all definitive and predictive trajectory and mission planning information. The web site provides definitive mapping orbit ephemerides including moon latitude and longitude, and four week predictive products including: ephemeris, moon latitude/longitude, earth shadow, moon shadow, and ground station view periods. This paper will discuss the specifics of this web site.

  17. Orbital Debris: A Policy Perspective

    NASA Technical Reports Server (NTRS)

    Johnson, Nicholas L.

    2007-01-01

    A viewgraph presentation describing orbital debris from a policy perspective is shown. The contents include: 1) Voyage through near-Earth Space-animation; 2) What is Orbital Debris?; 3) Orbital Debris Detectors and Damage Potential; 4) Hubble Space Telescope; 5) Mir Space Station Solar Array; 6) International Space Station; 7) Space Shuttle; 8) Satellite Explosions; 9) Satellite Collisions; 10) NASA Orbital Debris Mitigation Guidelines; 11) International Space Station Jettison Policy; 12) Controlled/Uncontrolled Satellite Reentries; 13) Return of Space Objects; 14) Orbital Debris and U.S. National Space Policy; 15) U.S Government Policy Strategy; 16) Bankruptcy of the Iridium Satellite System; 17) Inter-Agency Space Debris Coordination Committee (IADC); 18) Orbital Debris at the United Nations; 19) Chinese Anti-satellite System; 20) Future Evolution of Satellite Population; and 21) Challenge of Orbital Debris

  18. Using Eye Tracking to Investigate Semantic and Spatial Representations of Scientific Diagrams During Text-Diagram Integration

    NASA Astrophysics Data System (ADS)

    Jian, Yu-Cin; Wu, Chao-Jung

    2015-02-01

    We investigated strategies used by readers when reading a science article with a diagram and assessed whether semantic and spatial representations were constructed while reading the diagram. Seventy-one undergraduate participants read a scientific article while tracking their eye movements and then completed a reading comprehension test. Our results showed that the text-diagram referencing strategy was commonly used. However, some readers adopted other reading strategies, such as reading the diagram or text first. We found all readers who had referred to the diagram spent roughly the same amount of time reading and performed equally well. However, some participants who ignored the diagram performed more poorly on questions that tested understanding of basic facts. This result indicates that dual coding theory may be a possible theory to explain the phenomenon. Eye movement patterns indicated that at least some readers had extracted semantic information of the scientific terms when first looking at the diagram. Readers who read the scientific terms on the diagram first tended to spend less time looking at the same terms in the text, which they read after. Besides, presented clear diagrams can help readers process both semantic and spatial information, thereby facilitating an overall understanding of the article. In addition, although text-first and diagram-first readers spent similar total reading time on the text and diagram parts of the article, respectively, text-first readers had significantly less number of saccades of text and diagram than diagram-first readers. This result might be explained as text-directed reading.

  19. Medical Reasoning with Rough-Set Influence Diagrams.

    PubMed

    Huang, Chia-Hui

    2015-08-01

    There are several advantages to evaluating a problem using influence diagram operations. The analyst can use a representation that is natural to the decision maker, since the algorithm executes all of the inference and analysis automatically. The influence diagram solution procedure can also result in significant gains in efficiency. Conditional independence is clearly exhibited in the diagram, so the size of intermediate calculations can be reduced, resulting in considerable reductions in both processing time and memory requirements. However, when imprecise knowledge from data sets is involved in the systems, how to reason from approximate information becomes a main issue in evaluating influence diagrams effectively. This study develops an alternative knowledge model, rough-set influence diagrams (RSID), which combine rough-set decision rules and graphical structures of influence diagrams in medical settings. The proposed RSID provides a comprehensive schema for knowledge representation and decision support. PMID:25871487

  20. An efficient atomic orbital based second-order Møller-Plesset gradient program.

    PubMed

    Saebø, Svein; Baker, Jon; Wolinski, Krzysztof; Pulay, Peter

    2004-06-22

    Based on the orbital-invariant atomic orbital formulation of the MP2 (Møller-Plesset second-order perturbation theory) energy and gradient [P. Pulay and S. Saebø, Theor. Chim. Acta 69, 357 (1986)], we have derived and programmed detailed working equations for closed-shell MP2 gradients. The orbital-invariant form avoids the difficulties of other formulations with frozen orbitals, and allows the use of arbitrary occupied orbitals, an important consideration for local correlation theories, although the present program uses canonical molecular orbitals. The atomic orbital formulation offers savings both in storage and computer time. Test calculations on systems containing up to approximately 100 atoms and approximately 1000 basis functions, performed on a single personal computer, are reported. Parallelization of the code is underway. PMID:15268176