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Full-Text Articles in Physics

A Hierarchical Family Of Three-Dimensional Potential Energy Surfaces For He-Co, Kirk A. Peterson, George C. Mcbane Aug 2005

A Hierarchical Family Of Three-Dimensional Potential Energy Surfaces For He-Co, Kirk A. Peterson, George C. Mcbane

Peer Reviewed Articles

A hierarchical family of five three-dimensional potential energy surfaces has been developed for the benchmark He-CO system. Four surfaces were obtained at the coupled cluster singles and doubles level of theory with a perturbational estimate of triple excitations, CCSD(T), and range in quality from the doubly augmented double-zeta basis set to the complete basis set (CBS) limit. The fifth corresponds to an approximate CCSDT/CBS surface (CCSD with iterative triples/CBS, denoted CBS+corr). The CBS limit results were obtained by pointwise basis set extrapolations of the individual counterpoise-corrected interaction energies. For each surface, over 1000 interaction energies were ...


Radiative Neutron Β-Decay In Effective Field Theory, Susan Gardner, Véronique Bernard, Ulf-G. Meißner, Chi Zhang Jul 2005

Radiative Neutron Β-Decay In Effective Field Theory, Susan Gardner, Véronique Bernard, Ulf-G. Meißner, Chi Zhang

Faculty Publications from the Center for Plant Science Innovation

In summary, we have computed the photon energy spectrum and photon polarization in neutron radiative β-decay in an effective field theory approach, utilizing HBCHPT and the SSE, including all terms in O(1/M). The leading contribution to the photon energy spectrum has been calculated previously [4]; we agree with the expression in Ref. [4] for Σspins |M|2, though we disagree with their numerical results for the photon energy spectrum. Moreover, we find that the O(1/M) terms are numerically quite small, generating contributions no larger than O(0.5 %), so that radiative neutron β-decay is quite ...


A Periplasmic Drug-Binding Site Of The Acrb Multidrug Efflux Pump: A Crystallographic And Site-Directed Mutagenesis Study, Edward Yu, Juilo R. Aires, Gerry Mcdermott, Hiroshi Nikaido Jan 2005

A Periplasmic Drug-Binding Site Of The Acrb Multidrug Efflux Pump: A Crystallographic And Site-Directed Mutagenesis Study, Edward Yu, Juilo R. Aires, Gerry Mcdermott, Hiroshi Nikaido

Physics and Astronomy Publications

The Escherichia coli AcrB multidrug efflux pump is a membrane protein that recognizes many structurally dissimilar toxic compounds. We previously reported the X-ray structures of four AcrB-ligand complexes in which the ligands were bound to the wall of the extremely large central cavity in the transmembrane domain of the pump. Genetic studies, however, suggested that discrimination between the substrates occurs mainly in the periplasmic domain rather than the transmembrane domain of the pump. We here describe the crystal structures of the AcrB mutant in which Asn109 was replaced by Ala, with five structurally diverse ligands, ethidium, rhodamine 6G, ciprofloxacin, nafcillin ...


Vibrational Dependence Of The H2–H2 C6 Coefficients, Robert Hinde Jan 2005

Vibrational Dependence Of The H2–H2 C6 Coefficients, Robert Hinde

Chemistry Publications and Other Works

We use the sum-over-states formalism to compute the imaginary-frequency dipole polarizabilities for H2, as a function of the H–H bond length, at the full configuration interaction level of theory using atom-centered d-aug-cc-pVQZ basis sets. From these polarizabilities, we obtain isotropic and anisotropic C6 dispersion coefficients for a pair of H2 molecules as functions of the two molecules’ bond lengths.


Spatially Heterogeneous Dynamics And The Adam-Gibbs Relation In The Dzugutov Liquid, Yeshitela Gebremichael, M Vogel, M Bergroth, Francis W. Starr, Sharon C. Glotzer Jan 2005

Spatially Heterogeneous Dynamics And The Adam-Gibbs Relation In The Dzugutov Liquid, Yeshitela Gebremichael, M Vogel, M Bergroth, Francis W. Starr, Sharon C. Glotzer

Division III Faculty Publications

No abstract provided.


Thermodynamics, Structure, And Dynamics Of Water Confined Between Hydrophobic Plates, Francis Starr, P. Kumar, S. V. Buldyrev, N. Giovambattista, H. E. Stanley Jan 2005

Thermodynamics, Structure, And Dynamics Of Water Confined Between Hydrophobic Plates, Francis Starr, P. Kumar, S. V. Buldyrev, N. Giovambattista, H. E. Stanley

Division III Faculty Publications

No abstract provided.


Clusters Of Mobile Molecules In Supercooled Water, Nicolas Giovambattista, Sergey V. Buldyrev, H. Eugene Stanley, Francis W. Starr Jan 2005

Clusters Of Mobile Molecules In Supercooled Water, Nicolas Giovambattista, Sergey V. Buldyrev, H. Eugene Stanley, Francis W. Starr

Division III Faculty Publications

No abstract provided.


Semiclassical Nonadiabatic Dynamics Using A Mixed Wave-Function Representation, Sophya V. Garashchuk, V. A. Rassolov, G. C. Schatz Jan 2005

Semiclassical Nonadiabatic Dynamics Using A Mixed Wave-Function Representation, Sophya V. Garashchuk, V. A. Rassolov, G. C. Schatz

Faculty Publications

Nonadiabaticeffects in quantum dynamics are described using a mixed polar/coordinate space representation of the wave function. The polar part evolves on dynamically determined potential surfaces that have diabatic and adiabatic potentials as limiting cases of weak localized and strong extended diabatic couplings. The coordinate space part, generalized to a matrix form, describes transitions between the surfaces. Choice of the effective potentials for the polar part and partitioning of the wave function enables one to represent the total wave function in terms of smooth components that can be accurately propagated semiclassically using the approximate quantum potential and small basis sets ...


Semiclassical Nonadiabatic Dynamics With Quantum Trajectories, Vitaly A. Rassolov, Sophya V. Garashchuk Jan 2005

Semiclassical Nonadiabatic Dynamics With Quantum Trajectories, Vitaly A. Rassolov, Sophya V. Garashchuk

Faculty Publications

Dynamics based on quantum trajectories with approximate quantum potential is generalized to nonadiabatic systems and its semiclassical properties are discussed. The formulation uses the mixed polar-coordinate space representation of a wave function. The polar part describes the overall time evolution of the wave-function components semiclassically using the single-surface approximate quantum potential. The coordinate part represents a complex“population” amplitude, which in case of localized coupling can be solved for quantum mechanically in an efficient manner. In the high-energy regime this is accomplished by using a small basis determined by the coupling between surfaces. An illustration is given for a typical ...


Anion And Cation-Yield Spectroscopy Of Core-Excited Sf6, Maria Novella Piancastelli, Wayne C. Stolte, Renaud Guillemin, A. Wolska, M. M. Sant'anna, Dennis W. Lindle Jan 2005

Anion And Cation-Yield Spectroscopy Of Core-Excited Sf6, Maria Novella Piancastelli, Wayne C. Stolte, Renaud Guillemin, A. Wolska, M. M. Sant'anna, Dennis W. Lindle

Chemistry and Biochemistry Faculty Publications

We report an extensive study on total and partial-ion-yield spectroscopy around both the S 2p and F 1s thresholds in SF6. All positive and negative single-ion channels have been measured. Below the F 1s threshold we detect a large variation in relative intensity of the resonant structures according to the specific channel monitored, indicating selective fragmentation. Above threshold, at variance with previous cases described by us, we detect high-intensity structures related to shape resonances not only in the cation channels but also for the anions. We discuss the applicability and limits of a model we have ...


Fragmentation Dynamics Of H2s Following S 2p Photoexcitation, Renaud Guillemin, S-W Yu, Wayne C. Stolte, Dennis W. Lindle Jan 2005

Fragmentation Dynamics Of H2s Following S 2p Photoexcitation, Renaud Guillemin, S-W Yu, Wayne C. Stolte, Dennis W. Lindle

Chemistry and Biochemistry Faculty Publications

The fragmentation dynamics of core-excited H2S has been studied by means of partial anion and cation yield measurements around the S L2,3-subshell ionization thresholds. All detectable ionic fragments are reported, and significant differences between partial ion yields are observed. Possible dissociation pathways are discussed by comparison to previous studies of electron spectra.


Near-Edge X-Ray Absorption Fine Structure Study Of Ion-Beam-Induced Phase Transformation In Gd2(Ti1-Yzry)2o7, Ponnusamy Nachimuthu, S. Thevuthasan, V. Shutthanandan, E. M. Adams, W. J. Weber, B. D. Begg, D. K. Shuh, Dennis W. Lindle, Eric M. Gullikson, Rupert C. Perera Jan 2005

Near-Edge X-Ray Absorption Fine Structure Study Of Ion-Beam-Induced Phase Transformation In Gd2(Ti1-Yzry)2o7, Ponnusamy Nachimuthu, S. Thevuthasan, V. Shutthanandan, E. M. Adams, W. J. Weber, B. D. Begg, D. K. Shuh, Dennis W. Lindle, Eric M. Gullikson, Rupert C. Perera

Chemistry and Biochemistry Faculty Publications

The structural and electronic properties of Gd2(Ti1−yZry)2O7 (y=0–1) pyrochlores following a 2.0-MeV Au2+ ion-beam irradiation (~5.0 X 1014 Au2+/cm2) have been investigated by Ti 2p and O 1s near-edge x-ray absorption fine structure (NEXAFS). The irradiation of Gd2(Ti1−yZry)2O7 leads to the phase transformation from the ordered pyrochlore structure (Fd3m) to the defect fluorite structure (Fm3m) regardless of Zr concentration. Irradiated Gd2(Ti1−y ...


The Coloring Problem In Intermetallics: Bonding And Properties Of Tb3zn3.6al7.4 With The La3al11 Structure Type, Mi-Kyung Han, Emilia Morosan, Paul C. Canfield, Gordon J. Miller Jan 2005

The Coloring Problem In Intermetallics: Bonding And Properties Of Tb3zn3.6al7.4 With The La3al11 Structure Type, Mi-Kyung Han, Emilia Morosan, Paul C. Canfield, Gordon J. Miller

Chemistry Publications

Single crystals of the new compound Tb3Zn3.6(1)Al7.4(1) were obtained from Al and Zn-rich ternary solutions. The title compound crystallizes in the orthorhombic La3Al11 structure type (space group Immm (No. 71), Z = 2; a = 4.2334(1) Å, b = 9.9725(3) Å, c = 12.4659(1) Å). The inverse susceptibility above ca. 50 K shows Curie-Weiss behavior, and a metamagnetic transition is apparent in the T = 2 K field-dependent magnetization around Hc ∼ 20 kG. The resistivity increases with temperature in a roughly linear fashion, indicating the metallic ...


Temperature Dependence Of Island Growth Shapes During Submonolayer Deposition Of Ag On Ag(111), Eric Cox, Maozhi Li, Po-Wen Chung, C. Ghosh, T. S. Rahman, Cynthia J. Jenks, James W. Evans, Patricia A. Thiel Jan 2005

Temperature Dependence Of Island Growth Shapes During Submonolayer Deposition Of Ag On Ag(111), Eric Cox, Maozhi Li, Po-Wen Chung, C. Ghosh, T. S. Rahman, Cynthia J. Jenks, James W. Evans, Patricia A. Thiel

Chemistry Publications

Growth shapes of Ag islands formed on Ag(111) during submonolayer deposition at different temperatures were studied with scanning tunneling microscopy, and analyzed via kinetic Monte Carlo simulation of a suitable atomistic lattice-gas model. Distinct shape transitions can be observed, from dendrites with triangular envelopes at low temperatures (below 140 K) to more isotropic fat fractal islands at intermediate temperatures, and then to distorted hexagonal shapes with longer Bsteps and shorter A steps at higher temperatures (above 170 K). In contrast, the equilibrium island shapes in this system are almost perfect hexagons displaying a near-sixfold symmetry. Modeling reveals that the ...


Elastic And Inelastic Deformations Of Ethylene-Passivated Tenfold Decagonal Al-Ni-Co Quasicrystal Surfaces, Jeong Young Park, D. F. Ogletree, M. Salmeron, R. A. Ribeiro, Paul C. Canfield, Cynthia J. Jenks, Patricia A. Thiel Jan 2005

Elastic And Inelastic Deformations Of Ethylene-Passivated Tenfold Decagonal Al-Ni-Co Quasicrystal Surfaces, Jeong Young Park, D. F. Ogletree, M. Salmeron, R. A. Ribeiro, Paul C. Canfield, Cynthia J. Jenks, Patricia A. Thiel

Chemistry Publications

The adhesion and friction force properties between a tenfold Al‐Ni‐Co decagonal quasicrystal and a titanium nitride (TiN)-coated tip were investigated using an atomic force microscope in ultrahigh vacuum. To suppress the strong chemical adhesion found in the clean quasicrystal surfaces, the sample was exposed to ethylene that formed a protective passivating layer. We show that the deformation mechanism of the tip-substrate junction changes from elastic to inelastic at a threshold pressure of 3.8 to 4.0 GPa. Images of the indentation marks left above the threshold pressure indicate the absence of new steps, and indicate that ...


Sensing Dipole Fields At Atomic Steps With Combined Scanning Tunneling And Force Microscopy, Jeong Young Park, G. M. Sacha, M. Enachescu, D. F. Ogletree, R. A. Ribeiro, Paul C. Canfield, Cynthia J. Jenks, Patricia A. Thiel, J. J. Sáenz, M. Salmeron Jan 2005

Sensing Dipole Fields At Atomic Steps With Combined Scanning Tunneling And Force Microscopy, Jeong Young Park, G. M. Sacha, M. Enachescu, D. F. Ogletree, R. A. Ribeiro, Paul C. Canfield, Cynthia J. Jenks, Patricia A. Thiel, J. J. Sáenz, M. Salmeron

Chemistry Publications

The electric field of dipoles localized at the atomic steps of metal surfaces due to the Smoluchowski effect were measured from the electrostatic force exerted on the biased tip of a scanning tunneling microscope. By varying the tip-sample bias the contribution of the step dipole was separated from changes in the force due to van der Waals and polarization forces. Combined with electrostatic calculations, the method was used to determine the local dipole moment in steps of different heights on Au(111) and on the twofold surface of an Al-Ni-Co decagonal quasicrystal.


Atomic Scale Coexistence Of Periodic And Quasiperiodic Order In A 2-Fold Al-Ni-Co Decagonal Quasicrystal Surface, Jeong Young Park, D. F. Ogletree, M. Salmeron, R. A. Ribeiro, Paul C. Canfield, Cynthia J. Jenks, Patricia A. Thiel Jan 2005

Atomic Scale Coexistence Of Periodic And Quasiperiodic Order In A 2-Fold Al-Ni-Co Decagonal Quasicrystal Surface, Jeong Young Park, D. F. Ogletree, M. Salmeron, R. A. Ribeiro, Paul C. Canfield, Cynthia J. Jenks, Patricia A. Thiel

Chemistry Publications

Decagonal quasicrystals are made of pairs of atomic planes with pentagonal symmetry periodically stacked along a 10-fold axis. We have investigated the atomic structure of the 2-fold surface of a decagonal Al-Ni-Co quasicrystal using scanning tunneling microscopy. The surface consists of terraces separated by steps of heights 1.9, 4.7, 7.8, and 12.6 Å containing rows of atoms parallel to the 10-fold direction with an internal periodicity of 4 Å. The rows are arranged aperiodically, with separations that follow a Fibonacci sequence and inflation symmetry. The results indicate that the surfaces are preferentially Al-terminated and in general ...