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Articles 1 - 20 of 20
Full-Text Articles in Physical Sciences and Mathematics
Measurements Of The Binding Energies Of Ions On Plastic Surfaces In Liquid Nitrogen, Ashok Timsina
Measurements Of The Binding Energies Of Ions On Plastic Surfaces In Liquid Nitrogen, Ashok Timsina
Theses and Dissertations--Physics and Astronomy
To improve the present limit of the neutron electric dipole moment (nEDM) from 1.8*10-26 e. cm to ~ 3*10-28 e. cm, the nEDM@SNS experiment plans to increase neutron density by storing ultracold neutrons in superfluid helium-4. In this experiment, the central part of the apparatus consists of two deuterated tetraphenyl butadiene (dTPB) coated poly(methyl methacrylate) (PMMA) cells, which are sandwiched between grounded and high-voltage electrodes. To achieve such precision, the externally applied electric field has to be stable at the 1% level over a time period of about 1000 s. Several sources of ambient ionizing radiation generate charged …
Proving The Possibility Of The Calculation Of The Madeluag Constant For The Sodium Chloride Crystal Using A Limited Number Of The Terms Of The Series Giving The Expression Of This Constant, Saleh Saeed Barbaid
Proving The Possibility Of The Calculation Of The Madeluag Constant For The Sodium Chloride Crystal Using A Limited Number Of The Terms Of The Series Giving The Expression Of This Constant, Saleh Saeed Barbaid
Hadhramout University Journal of Natural & Applied Sciences
In this research, after referring to the basic assumption of the theory of the binding energy of the ionic crystals, we explained the Madelung constant and then, we show how the method of the neutral electric groups introduced by Evjen facilitates the convergent of the series showing the Madelung constant. Then, afterwards, we reviewed the principal points of the crystalline structure of the sodium chloride which crystallizes in a cubic faces centred lattice; showing that the apparition 0f 27 ions in each unit cell of its space lattice; afterward we calculate different values of the Madelung constant, showing how we …
Dynamic Effects In Electron Momentum Spectroscopy Of Sulfur Hexafluoride, Xing Wang, Shenyue Xu, Chuangang Ning, O. Al-Hagan, Pengfei Hu, Yongtao Zhao, Zhongfen Xu, Jingkang Deng, Enliang Wang, Xueguang Ren, Alexander Dorn, Don H. Madison
Dynamic Effects In Electron Momentum Spectroscopy Of Sulfur Hexafluoride, Xing Wang, Shenyue Xu, Chuangang Ning, O. Al-Hagan, Pengfei Hu, Yongtao Zhao, Zhongfen Xu, Jingkang Deng, Enliang Wang, Xueguang Ren, Alexander Dorn, Don H. Madison
Physics Faculty Research & Creative Works
Electron momentum spectroscopy (EMS) results are presented for the sulfur hexafluoride (SF6) molecule using a high-resolution binary (e, 2e) spectrometer at incident energies (Ei) of 600, 1200, and 2400 eV plus the binding energy. The valence orbital momentum profiles were measured with a binding energy resolution of 0.68 eV and angular resolutions of Δθ = ±0.6⁰, ΔΦ = ±0.85⁰. Whereas the two higher incident energies are in the range where normally EMS measurements do not exhibit an impact-energy dependence, the current experimental data display a dynamic dependence on the impact energies. The measured momentum profiles are compared with predictions from …
Light-Nuclei Spectra From Chiral Dynamics, M. Piarulli, A. Baroni, L. Girlanda, A. Kievsky, A. Lovato, Ewing Lusk, L. E. Marcucci, Steven C. Pieper, R. Schiavilla, M, Viviani, R. B. Wiringa
Light-Nuclei Spectra From Chiral Dynamics, M. Piarulli, A. Baroni, L. Girlanda, A. Kievsky, A. Lovato, Ewing Lusk, L. E. Marcucci, Steven C. Pieper, R. Schiavilla, M, Viviani, R. B. Wiringa
Physics Faculty Publications
In recent years local chiral interactions have been derived and implemented in quantum Monte Carlo methods in order to test to what extent the chiral effective field theory framework impacts our knowledge of few- and many-body systems. In this Letter, we present Green's function Monte Carlo calculations of light nuclei based on the family of local two-body interactions presented by our group in a previous paper in conjunction with chiral three-body interactions fitted to bound- and scattering-state observables in the three-nucleon sector. These interactions include Δ intermediate states in their two-pion-exchange components. We obtain predictions for the energy levels and …
Few-Boson Processes In The Presence Of An Attractive Impurity Under One-Dimensional Confinement, Nirav Mehta, Connor Morehead
Few-Boson Processes In The Presence Of An Attractive Impurity Under One-Dimensional Confinement, Nirav Mehta, Connor Morehead
Nirav P Mehta
We consider a few-boson system confined to one dimension with a single distinguishable particle of lesser mass. All particle interactions are modeled with δ functions, but due to the mass imbalance the problem is nonintegrable. Universal few-body binding energies, atom-dimer and atom-trimer scattering lengths, are all calculated in terms of two parameters, namely the mass ratio mL/mH, and ratio gHH/gHL of the δ-function couplings. We specifically identify the values of these ratios for which the atom-dimer or atom-trimer scattering lengths vanish or diverge. We identify regions in this parameter space in which various few-body inelastic processes become energetically allowed. In …
Few-Boson Processes In The Presence Of An Attractive Impurity Under One-Dimensional Confinement, Nirav P. Mehta, Connor D. Morehead
Few-Boson Processes In The Presence Of An Attractive Impurity Under One-Dimensional Confinement, Nirav P. Mehta, Connor D. Morehead
Physics and Astronomy Faculty Research
We consider a few-boson system confined to one dimension with a single distinguishable particle of lesser mass. All particle interactions are modeled with δ functions, but due to the mass imbalance the problem is nonintegrable. Universal few-body binding energies, atom-dimer and atom-trimer scattering lengths, are all calculated in terms of two parameters, namely the mass ratio mL/mH, and ratio gHH/gHL of the δ-function couplings. We specifically identify the values of these ratios for which the atom-dimer or atom-trimer scattering lengths vanish or diverge. We identify regions in this parameter space …
Importance And Reliability Of Small Basis Set Ccsd(T) Corrections To Mp2 Binding And Relative Energies Of Water Clusters, Berhane Temelso, Carla Renner, George Shields
Importance And Reliability Of Small Basis Set Ccsd(T) Corrections To Mp2 Binding And Relative Energies Of Water Clusters, Berhane Temelso, Carla Renner, George Shields
Berhane Temelso
MP2 describes hydrogen-bonded systems well, yet a higher-order electron correlation correction in the form of a CCSD(T) calculation is usually necessary to achieve benchmark quality energies. We evaluated the importance and reliability of small basis set CCSD(T) corrections to MP2(δCCSD(T)) both on the binding (ΔE) and relative (ΔΔE) MP2 energies for a large number of systems including four water dimer stationary points and 57 other clusters up to undecamers, (H2O)11. By comparing the MP2 energies with CCSD(T) and the explicitly correlated MP2-F12 energies with variants of CCSD(T)-F12 using different basis sets, we were able to establish that the correction to …
The Role Of Multiple Electron Capture In The X-Ray Emission Process Following Charge Exchange Collisions With Neutral Targets, Sebastian Otranto, N. D. Cariatore, Ronald E. Olson
The Role Of Multiple Electron Capture In The X-Ray Emission Process Following Charge Exchange Collisions With Neutral Targets, Sebastian Otranto, N. D. Cariatore, Ronald E. Olson
Physics Faculty Research & Creative Works
In this work we theoretically study photonic spectra that follow charge exchange processes between highly charged ions and neutral argon and CO targets. The range of collision energies studied is 5 eV/amu-10 keV/amu, covering typical EBIT-traps and Solar Wind energies. Our studies are based on multiple electrons schemes within the classical trajectory Monte Carlo method. Electrons are sorted with the sequential binding energies for the target under consideration. The role played by the multiple electron capture process for the different collision systems under consideration is explicitly analyzed and its contribution separated as arising from double radiative decay and autoionizing multiple …
Empirical Rule For The Pair Break Mechanism In Three-Quasiparticle Rotational Bands, Sukhjeet Singh Dhindsa, Sushil Kumar, Jatinder Kumar Sharma
Empirical Rule For The Pair Break Mechanism In Three-Quasiparticle Rotational Bands, Sukhjeet Singh Dhindsa, Sushil Kumar, Jatinder Kumar Sharma
Turkish Journal of Physics
An empirical rule on the basis of odd-even mass difference is suggested for the breaking of a proton pair or a neutron pair in odd-A nuclei to form a lower lying 3-quasiparticle state. If \Delta_p is smaller than \Delta_n, the proton pair breaks; on the other hand, if \Delta_n is smaller than \Delta_p, the neutron pair breaks down and forms a lower lying 3-quasiparticle state in an odd-A nuclide. This rule appears not only purely based on the proton paring/neutron pairing energy balancing condition but also on particular excitation energy, which is \ge 1 MeV in the case of the …
Influence Of Solvent On The Chiral Resolution Of Organic Molecules On Au(111): Ec-Stm Study Of Biphenyl Dicarboxylic Acid On Au(111) In An Aqueous Environment, Byung I. Kim, Joey Hanson, Matthew Turner, Lauren Reeder
Influence Of Solvent On The Chiral Resolution Of Organic Molecules On Au(111): Ec-Stm Study Of Biphenyl Dicarboxylic Acid On Au(111) In An Aqueous Environment, Byung I. Kim, Joey Hanson, Matthew Turner, Lauren Reeder
Physics Faculty Publications and Presentations
Adsorption-induced chiral resolution of organic molecules is important due to its potential applications in stereo-selective catalysis. We studied the adsorption-induced chiral resolution using a model achiral molecule of 4,4′ biphenyl dicarboxylic acid (BPDA) on Au(111) in 0.1 M perchloric acid (HClO4) by electrochemical scanning tunneling microscopy (EC-STM). Our experimental data showed that the BPDA molecules formed island structures with distinctive preferred orientations at the length scale of the molecular size. The molecules did not show any orientational ordering above the length scale, indicating that chiral resolution was absent in the aqueous environment. Previously, the molecules were found to …
Structural Assessment Of The Effects Of Amino Acid Substitutions On Protein Stability And Protein-Protein Interaction, Shaolei Teng, Liangjiang Wang, Anand K. Srivastava, Charles E. Schwartz, Emil Alexov
Structural Assessment Of The Effects Of Amino Acid Substitutions On Protein Stability And Protein-Protein Interaction, Shaolei Teng, Liangjiang Wang, Anand K. Srivastava, Charles E. Schwartz, Emil Alexov
Publications
A structure-based approach is described for predicting the effects of amino acid substitutions on protein function. Structures were predicted using a homology modelling method. Folding and binding energy differences between wild-type and mutant structures were computed to quantitatively assess the effects of amino acid substitutions on protein stability and protein–protein interaction, respectively. We demonstrated that pathogenic mutations at the interaction interface could affect binding energy and destabilise protein complex, whereas mutations at the non-interface might reduce folding energy and destabilise monomer structure. The results suggest that the structure-based analysis can provide useful information for understanding the molecular mechanisms of diseases.
Continued Development Of An Empirical Function For Predicting And Rationalizing Protein–Protein Binding Affinities, Joseph Audie
Continued Development Of An Empirical Function For Predicting And Rationalizing Protein–Protein Binding Affinities, Joseph Audie
Chemistry & Physics Faculty Publications
Here we summarize recent work on the continued development of our fast and simple empirical equation for predicting and structurally rationalizing protein–protein and protein–peptide binding affinities. Our empirical expression consists of six regression-weighted physical descriptors and derives from two key simplifying assumptions: (1) the assumption of rigid-body association and (2) the assumption that all contributions not explicitly considered in the equation make a net contribution to binding of ≈0 kcal. Within the strict framework of rigid-body association, we tested relative binding affinity predictions using our empirical equation against the corresponding experimental binding free energy data for 197 interface alanine mutants. …
Gold Adatoms And Dimers On Relaxed Graphite Surfaces, Guan Ming Wang, Joseph J. Belbruno, Steven D. Kenny, Roger Smith
Gold Adatoms And Dimers On Relaxed Graphite Surfaces, Guan Ming Wang, Joseph J. Belbruno, Steven D. Kenny, Roger Smith
Dartmouth Scholarship
The interaction of deposited gold adatoms and dimers with multilayer relaxed graphite surfaces is investigated through a density functional approach with numerical orbitals and a relativistic core pseudopotential. The energy landscape for a gold adatom along [110] agrees with scanning tunneling microscopy observations including the preferred β binding site for adatoms and the mobility difference between silver and gold adatoms. Deposited particles are shown to induce surface deformation and polarization. Static relaxation and dynamic simulations indicate that the energetically preferred binding orientation for a gold dimer is normal rather than parallel to the graphite surface. The dimer response to a …
Electron-Impact Excitation To The 4p⁵5s And 4p⁵5p Levels Of Kr | Using Different Distorted-Wave And Close-Coupling Methods, Arati K. Dasgupta, Klaus Bartschat, D. Vaid, Alexei N. Grum-Grzhimailo, Don H. Madison, Milan Blaha, John L. Giuliani
Electron-Impact Excitation To The 4p⁵5s And 4p⁵5p Levels Of Kr | Using Different Distorted-Wave And Close-Coupling Methods, Arati K. Dasgupta, Klaus Bartschat, D. Vaid, Alexei N. Grum-Grzhimailo, Don H. Madison, Milan Blaha, John L. Giuliani
Physics Faculty Research & Creative Works
Electron-impact excitation of the 4p55s and 4p55p levels of Kr I has been investigated in detail by calculating cross sections using distorted-wave and close-coupling approaches. The results are presented from the excitation thresholds up to 50 eV incident energy. They are contrasted among the different calculations and compared with other theoretical predictions and experimental data. Significant disagreement is found with many of the recent experimental data of Chilton et al. [Phys. Rev. A 62, 032714 (2000)].
Nature Of Charge Carriers In Disordered Molecular Solids: Are Polarons Compatible With Observations?, Paul Ernest Parris, Vasudev M. Kenkre, David H. Dunlap
Nature Of Charge Carriers In Disordered Molecular Solids: Are Polarons Compatible With Observations?, Paul Ernest Parris, Vasudev M. Kenkre, David H. Dunlap
Physics Faculty Research & Creative Works
Polaronic theories for charge transport in disordered organic solids, particularly molecularly doped polymers, have been plagued by issues of internal consistency related to the magnitude of physical parameters. We present a natural resolution of the problem by showing that, in the presence of correlated disorder, polaronic carriers with binding energies Δ ~ 50 - 500 meV and transfer integrals J ~ 1 - 20 meV are completely consistent with the magnitudes of field and temperature dependent mobilities observed.
Exciton Investigations And The Urbach Tails Of Gd Doped And Undoped Gase, Beki̇r Gürbulak
Exciton Investigations And The Urbach Tails Of Gd Doped And Undoped Gase, Beki̇r Gürbulak
Turkish Journal of Physics
Absorption measurements were carried out in GaSe and GaSe:Gd samples in temperature range 10-320 K in steps 10 K. The first and the second (n=1 and n=2) excitonic levels were marked. The first exciton energies for n=1 were calculated as 2.118, 2.008 eV in GaSe, and 2.125, 2.006 eV in GaSe:Gd at 10, 320 K and respectively. The second exciton energies for n=2 were calculated as 2.140, 2.125 eV in GaSe at 10, 80 K and 2.141, 2.120 eV in GaSe:Gd at 10, 120 K and respectively. Binding energies of GaSe and GaSe:Gd were calculated as (29.46\pm 1 and 21.33\pm …
The Absorption Properties Of P-Type Tlin_X Ga_{(1-X)} Se_2 And Tlgase_2, Beki̇r Gürbulak, Muhammet Yildirim, Aytunç Ateş, Sebahatti̇n Tüzemen, Yahya Kemal Yoğurtçu
The Absorption Properties Of P-Type Tlin_X Ga_{(1-X)} Se_2 And Tlgase_2, Beki̇r Gürbulak, Muhammet Yildirim, Aytunç Ateş, Sebahatti̇n Tüzemen, Yahya Kemal Yoğurtçu
Turkish Journal of Physics
$p-TlGaSe_2$, $p-TlIn_{0.3}Ga_{0.7}Se_2$ and $p-TlIn_{0.5}Ga_{0.5}Se_2$ single crystals were grown by the modified Bridgman-Stockbarger method in our crystal growth laboratory. The absorption measurements were carried out on $p-TlIn_xGa_{(1-x)}Se_2$ samples in temperature range 10-300 K in steps of 10 K. The binding energies of $p-TlGaSe_2$, $p-TlIn_{0.3}Ga_{0.7}Se_2$ and $p-TlIn_{0.5} Ga_{0.5}$ $Se_2$ were obtained as \\ 35.0 meV, 16.5 meV and 14.5 meV, respectively. THe direct band gaps were calculated as 2.244 eV, 2.195 eV, 2.164 eV in $p-TlGaSe_2$, 2.158 eV, 2.131 eV, 2.098 eV in $p-TlIn_{0.3}Ga_{0.7}Se_2$, and 2.107 eV, 2.075 eV, 2.019 eV in $p-TlIn_{0.5}Ga_{0.5}Se_2$ respectively, at sample temperatures of 10 K, 140 K …
A Theoretical Investigation Of The Geometries, Vibrational Frequencies, And Binding Energies Of Several Mixed Alkali Halide Dimers, Robert J. Cave, Ian Ono '94
A Theoretical Investigation Of The Geometries, Vibrational Frequencies, And Binding Energies Of Several Mixed Alkali Halide Dimers, Robert J. Cave, Ian Ono '94
All HMC Faculty Publications and Research
Results are presented from ab initio calculations on several mixed alkali halide dimers made up of Li, Na, F, and Cl. All of the dimers are investigated at the restricted Hartree–Fock level to provide ab initio estimates of geometries, vibrational frequencies, and binding energies. The dimer LiNaF2 is then treated using a variety of basis sets at the Hartree–Fock level, as well as at correlated levels (second‐order Møller–Plesset and coupled‐cluster singles and doubles) to examine the sensitivity of the calculations to use of higher levels of theory. The results are then compared to the experimental data available for the LiNaF2 …
A Theoretical Investigation Of The Geometries, Vibrational Frequencies, And Binding Energies Of Several Alkali Halide Dimers, Robert P. Dickey '93, David Maurice '91, Robert J. Cave, Richard J. Mawhorter
A Theoretical Investigation Of The Geometries, Vibrational Frequencies, And Binding Energies Of Several Alkali Halide Dimers, Robert P. Dickey '93, David Maurice '91, Robert J. Cave, Richard J. Mawhorter
All HMC Faculty Publications and Research
Results are presented from ab initio calculations on the symmetrical alkali halide dimers made up of Li, Na, K, F, and Cl. We examine the sensitivity of representative monomer and dimer geometries to the variation of the basis set with and without polarization and diffuse functions. The geometries are then compared with available experimental results. We have also calculated vibrational frequencies at the restricted Hartree–Fock level and examined the changes in geometry brought about by correlation using second‐order Møller–Plesset perturbation theory. It is found that Hartree–Fock theory in a modest basis set with diffuse and polarization functions yields results comparable …
Systematic Estimate Of Binding Energies Of Weakly Bound Diatomic Molecules, Linda L. Vahala, Mark D. Havey
Systematic Estimate Of Binding Energies Of Weakly Bound Diatomic Molecules, Linda L. Vahala, Mark D. Havey
Electrical & Computer Engineering Faculty Publications
There is often insufficient spectroscopic data for a full RKR inversion to yield a potential for weakly bound diatomic molecules. In these cases, parametrized functions such as the Morse or Thakkar potentials may be used to obtain estimates of the binding energy. The Thakkar potential is more flexible, and has been used successfully on some weakly bound systems. In the more usual case, the Thakkar parameter p, which determines long range behavior R-p, is chosen by p=-a1-1, where a1 is the first Dunham coefficient; p is usually noninteger. The authors present …