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Wyniki wyszukiwania dla: ELECTRON-POTENTIAL SCATTERING
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Supramolecular junctions of the PDA tetramers
Dane BadawczeIn this dataset, a set of polydopamine (PDA) supramolecular junctions with linear and cyclic tetramers in different oxidation states (indolequinone , IQ or dihydroxyindole, DHI) in the scattering region are investigated. Electronic structure of the supramolecular junction with cyclic and linear PDA tetramers, including Electron density maps for the...
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Potential energy curves of LiCs dimer
Dane BadawczeThis data presents potential energy curves of LiCs dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron correlation. Dataset consists of 22 potential...
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Potential energy curves of NaRb dimer
Dane BadawczeThis data presents potential energy curves of NaRb dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Core polarization potentials and MRCI method is used to describe electron correlation. Dataset consists of 18 potential energy curves of ground...
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Theoretical and experimental study on scattering of low-energy electrons by dimethyl and diethyl ethers
PublikacjaWe report a joint theoretical and experimental investigation on low-energy electron scattering by dimethyl and diethyl ethers. The experimental elastic differential cross sections were measured at impact energies from 1 eV up to 30 eV and scattering angle range of 10◦ to 130◦. Theoretical elastic differential, integral and momentum-transfer cross sections are calculated at impact energies up to 30 eV, employing the Schwinger multichannel...
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Polarisation effects in low-energy positron–molecule scattering
PublikacjaThe UK molecular R-matrix method has been adapted to treat positron collisions from polyatomic targets. A simple empirical enhancement factor which corrects for the underestimation of electron–positron polarisation and correlation effects in the calculations performed with the static-plus-polarization model at low scattering energies is presented. Application of this model to positron scattering from carbon dioxide at energies...
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Electron collisions with cyanoacetylene HC3N : Vibrational excitation and dissociative electron attachment
PublikacjaWe experimentally probe electron collisions with HC3N in the energy range from 0 to 10 eV with the focus on vibrational excitation and dissociative electron attachment. The vibrational excitation cross sections show a number of resonances which are mode specific: the two dominant π∗ resonances are visible in the excitation of all the vibrational modes; however, broad σ ∗ resonances are visible only in certain bond-stretching vibrational...
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A study of the electronic states of pyrimidine by electron energy loss spectroscopy
PublikacjaThe electron energy loss spectra were measured in pyrimidine at the constant electron residual energy varied from 15 meV to 10 eV and in the scattering angle range 0–180°. The spectra were analysed applying an iteration fitting procedure to resolve the energy loss bands corresponding to excitation of the electronic states of pyrimidine. The vertical excitation energies of the singlet states of pyrimidine and of a number of the...
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Low energy elastic scattering of electrons from hexafluoropropene (C3F6)
PublikacjaWe present cross sections from a joint experimental and theoretical study on elastic electron scattering from hexafluoropropene (C3F6) in the gas phase. The experimental results, using low energy electron spectroscopy, were obtained at incident electron energies of 0.5, 1, 1.5, 2, 3, 4, 5, 6, 10, 12, 15 and 20 eV, for scattering angles ranging from 10°to 130°. The theoretical method used in the computation of the integral, momentum...
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Quasirelativistic potential energy curves of NaRb dimer
Dane BadawczeThis data presents potential energy curves of NaRb dimer, that include spin-orbit interaction, in Hund's case (c). Calculated using Born-Oppenheimer approximation with relativistic effects included via large spin-orbit effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron...
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Normalized Partial Scattering Cross Section for Performance Evaluation of Low-Observability Scattering Structures
PublikacjaThe development of diffusion metasurfaces created new opportunities to elevate the stealthiness of combat aircraft. Despite the potential significance of metasurfaces, their rigorous design methodologies are still lacking, especially in the context of meticulous control over the scattering of electromagnetic (EM) waves through geometry parameter tuning. Another practical issue is insufficiency of the existing performance metrics,...
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Electron energy-loss spectroscopy of excited states of the pyridine molecules
PublikacjaElectron energy-loss spectra of the pyridine, C5H5N, molecules in the gas phase have been measured to investigate electronic excitation in the energy range 3.5–10 eV. The applied wide range of residual electron energy and the scattering angle range from 10 ◦ to 180 ◦ enabled to differentiate between optically-allowed and -forbidden transitions. These measurements have allowed vertical excitation energies of the triplet excited...
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Low-energy positron scattering from gas-phase pyrimidine: A quantum treatment of the dynamics and a comparison with experiments
PublikacjaWe are reporting detailed quantum scattering calculations that describe the diffusion of a beam of low-energy positrons interacting with the pyrimidine target as a gas-phase partner. The calculations have employed an essentially ab initio model for the short-range correlation interaction and for the electrostatic interaction of an impinging positron and the electron+nuclear structure of the target molecule at its equilibrium geometry.
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Solution of coupled integral equations for quantum scattering in the presence of complex potentials
PublikacjaIn this paper, we present a method to compute solutions of coupled integral equations for quantum scattering problems in the presence of a complex potential. We show how the elastic and absorption cross sections can be obtained from the numerical solution of these equations in the asymptotic region at large radial distances.
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Dipole-driven dynamics for near-threshold electron/positron interactions with pyrimidinic DNA bases: a path to compound formations
PublikacjaCalculations are reported for electron and positron scattering from isolated cytosine and thymine, where the two pyrimidinic single-ring DNA bases, in the gas-phase at energies near the elastic threshold, they reveal the special features of the dipole-driven scattering states. All molecules examined exhibit, in fact, supercritical (>1.67 D) permanent dipoles which can therefore also support, below threshold, excited bound compound...
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Potential energy curves and spectroscopic parameters of the diatomic silver anion and neutral silver dimer
Dane BadawczeThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Modified nanodiamond particle size studies by means of dynamic light scattering technique
PublikacjaThe Methods Utilizing the Phenomena of Light Scattering to Measure Particle Size distribution in different solvent, such as deionise water and alcohol and also to study the various structural formation when nanodiamond solution is placed on silicon surface. The purpose of this research project is divided into two parts to configure the measurement units for examining modified nanodiamond particles, examination...
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Modified nanodiamond particle size studies by means of dynamic light scattering technique
PublikacjaThe Methods Utilizing the Phenomena of Light Scattering to Measure Particle Size distribution in different solvent, such as deionise water and alcohol and also to study the various structural formation when nanodiamond solution is placed on silicon surface. The purpose of this research project is divided into two parts to configure the measurement units for examining modified nanodiamond particles, examination...
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Potential energy curves of the doublet Sigma gerade plus states of the Lithium dimer cation
Dane BadawczeAdiabatic potential energy curves of the doublet Sigma gerade plus (dSg+) states have been calculated for the Lithium dimer cation (Li2+). The results of the ground state and four excited states of the symmetry doublet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Potential energy curves of the doublet Sigma ungerade plus states of the Lithium dimer cation
Dane BadawczeAdiabatic potential energy curves of the doublet Sigma ungerade plus (dSu+) states have been calculated for the Lithium dimer cation (Li2+). The results of the five excited states of the symmetry doublet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing...
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Potential energy curves of the doublet Pi and Delta gerade states of the Lithium dimer cation
Dane BadawczeAdiabatic potential energy curves of the doublet Pi and Delta gerade (dPg and dDg) states have been calculated for the Lithium dimer cation (Li2+). The results of the four excited states of the symmetries doublet Pi and Delta gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Potential energy curves of the doublet Pi and Delta ungerade states of the Lithium dimer cation
Dane BadawczeAdiabatic potential energy curves of the doublet Pi and Delta ungerade (dPu and dDu) states have been calculated for the Lithium dimer cation (Li2+). The results of the four excited states of the symmetries doublet Pi and Delta ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Au nanoparticles identifiction with the use of AFM Volta potential mapping
Dane BadawczeThe specific physical, chemical and electrochemical electrical properties of gold nanoparticles have led to their extensive use as high-performance chemical and biochemical sensors. The described properties relate to surface plasmon resonance, fluorescence quenching or enhancement, high electrical conductivity and light scattering. The described nanoparticles...
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Excited states of isoxazole molecules studied by electron energy-loss spectroscopy
PublikacjaElectron energy-loss spectra were measured in isoxazole in the excitation energy range 3.5−10 eV to investigate the valence excited states. Spectra recorded at different scattering conditions enabled the identification of the singlet and triplet states and the determination of their vertical excitation energies. The two lowest energy triplet bands, ππ* 13A' and ππ* 23A' at 4.20 and 5.30 eV, respectively show vibrational progressions....
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The influence of chitosan hydrogel cross-linking by agarose on coating physico-chemical properties
Dane BadawczeThis dataset contains various physicochemical analyses showing the effect of different concentration of chitosan and the cross-linking agent agarose. Each sample is labeled by C and A representing chitosan and agarose concentrations, respectively, while the exact amounts are depicted in the attached table. Fourier-transform infrared (FT-IR) spectroscopy...
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Bounds on isolated scattering number
PublikacjaThe isolated scattering number is a parameter that measures the vulnerability of networks. This measure is bounded by formulas de- pending on the independence number. We present new bounds on the isolated scattering number that can be calculated in polynomial time.
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Bounds on isolated scattering number
PublikacjaThe isolated scattering number is a parameter that measures the vulnerability of networks. This measure is bounded by formulas de- pending on the independence number. We present new bounds on the isolated scattering number that can be calculated in polynomial time.
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Analytical calculations of scattering lengths for a class of long-range potentials of interest for atomic physics
PublikacjaWe derive two equivalent analytical expressions for an $l$th partial-wave scattering length $a_{l}$ for central potentials with long-range tails of the form % \begin{math} \displaystyle V(r)=-\frac{\hbar^{2}}{2m}\frac{Br^{n-4}}{(r^{n-2}+R^{n-2})^{2}} -\frac{\hbar^{2}}{2m}\frac{C}{r^{2}(r^{n-2}+R^{n-2})}, \end{math} % ($r\geqslant r_{s}$, $R>0$). % For $C=0$, this family of potentials reduces to the Lenz potentials discussed in...
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Non-adiabatic coupling elements between the diatomic silver anion and neutral silver dimer plus continuum electron
Dane BadawczeThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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The spontaneous electron emission and rotational predissociation lifetimes of the diatomic silver anion
Dane BadawczeThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Anionic states of C6Cl6 probed in electron transfer experiments
PublikacjaThis is the first comprehensive investigation on the anionic species formed in collisions of fast neutral potassium (K) atoms with neutral hexachlorobenzene (C6Cl6) molecules in the laboratory frame range from 10 up to 100 eV. In such ion-pair formation experiments, we also report a novel K+ energy loss spectrum obtained in the forward scattering giving evidence of the most accessible electronic states. The vertical electron affinity...
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Application of the Monte Carlo algorithm for solving volume integral equation in light scattering simulations
PublikacjaVarious numerical methods were proposed for analysis of the light scattering phenomenon. Important group of these methods is based on solving the volume integral equation describing the light scattering process. The popular method from this group is the discrete dipole approximation (DDA). DDA uses various numerical algorithms to solve the discretized integral equation. In the recent years, the application of the Monte Carlo (MC)...
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KOLMOGOROV EQUATION SOLUTION: MULTIPLE SCATTERING EXPANSION AND PHOTON STATISTICS EVOLUTION MODELING
PublikacjaWe consider a formulation of the Cauchy problem for the Kolmogorov equation which corresponds to a localized source of particles to be scattered by a medium with a given scattering amplitude density. The multiple scattering amplitudes are introduced and the corresponding series solution of the equation is constructed. We investigate the integral representation for the first series terms, its estimations and values of the photon...
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Convergence of Monte Carlo algorithm for solving integral equations in light scattering simulations
PublikacjaThe light scattering process can be modeled mathematically using the Fredholm integral equation. This equation is usually solved after its discretization and transformation into the system of algebraic equations. Volume integral equations can be also solved without discretization using the Monte Carlo (MC) algorithm, but its application to the light scattering simulations has not been sufficiently studied. Here we present implementation...
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Autocorrelation function for the chosen effective potential of the diatomic silver anion
Dane BadawczeThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Magnetic switching of Kerker scattering in spherical microresonators
PublikacjaMagneto-optical materials have become a key tool in functional nanophotonics, mainly due to their ability to offer active tuning between two different operational states in subwavelength structures. In the long-wavelength limit, such states may be considered as the directional forward- and back-scattering operations, due to the interplay between magnetic and electric dipolar modes, which act as equivalent Huygens sources. In this...
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Low-energy positron scattering from gas-phase benzene
PublikacjaIn this paper we are presenting calculations of the elastic cross section of positrons with gas-phase benzene for the energy range from 0.25 eV to 9.0 eV. The calculations are done with the molecular R-matrix method for positron-scattering from poly-atomic molecules using a scaling factor to scale the electron-positron interaction. The scaling factor influences the position of the poles of the R-matrix. We adjust the scaling factor...
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Scattering of electrons by a 1,2-butadiene (C4H6) molecule: measurements and calculations
PublikacjaWe present the results of experimental and theoretical study on electron collisions with a 1,2-butadiene (H2C=C=CHCH3) molecule. Absolute grand-total cross sections (TCSs) were measured using a linear electron-transmission method for collision energies in the 0.5–300 eV range. Two distinct features in the TCS energy curve were detected: a narrow peak located at 2.3 eV and a broad enhancement centered around 9 eV. We attributed...
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Validation of polyurethane-wood composites properties
Dane BadawczeThis study focuses on the development of the PU-WC manufacturing method, the determination of properties of this type of composite, and the indication of its potential application. The mechanical properties of PU-WC were characterized by flexural tests. To determine the thermal properties, dynamic mechanical analysis (DMA) and thermogravimetric analysis...
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A Stand for Measurement and Prediction of Scattering Properties of Diffusers
PublikacjaIn this paper we present a set of solutions which may be used for prototyping and simulation of acoustic scattering devices. A system proposed is capable of measuring sound field. Also a way to use an open source solution for simulation of scattering phenomena occurring in proximity of acoustic diffusers is shown. The result of our work are measurement procedure and a prototype of the simulation script based on FEniCS - an open source...
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Simulating coherent light propagation in a random scattering materials using the perturbation expansion
PublikacjaMultiple scattering of a coherent light plays important role in the optical metrology. Probably the most important phenomenon caused by multiple scattering are the speckle patterns present in every optical imaging method based on coherent or partially coherent light illumination. In many cases the speckle patterns are considered as an undesired noise. However, they were found useful in various subsurface imaging methods such as...
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Scattering and Propagation Analysis for the Multilayered Structures Based on Field Matching Technique
PublikacjaA semi-analytical method is employed to the analysis of scattering and guiding problems in multilayer dielectric structures. The approach allows to investigate objects with arbitrary convex cross section and is based on the direct field matching technique involving the usage of the field projection at the boundary on a fixed set of orthogonal basis functions. For the scattering problems the scattered field in the far zone is calculated...
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Positron-electron correlation-polarization potentials for the calculation of positron collisions with atoms and molecules
PublikacjaWe present correlation-polarization potentials for the calculation of scattering cross sections of positrons with atoms and molecules. The potentials are constructed from a short-range correlation term and a long-range polarization term. For the short-range correlation term we present four different potentials that are derived from multi-component density functionals. For the long-range polarization term we employ a multi-term...
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Electron collisions with methyl-substituted ethylenes: Cross section measurements and calculations for 2-methyl–2-butene and 2,3-dimethyl–2-butene
PublikacjaWe report electron-scattering cross sections determined for 2-methyl–2-butene [(H3C)HC==C(CH3)2] and 2,3-dimethyl–2-butene [(H3C)2C=C(CH3)2] molecules. Absolute grand-total cross sections (TCSs) were measured for incident electron energies in the 0.5–300 eV range, using a linear electron-transmission technique. The experimental TCS energy dependences for the both targets appear to be very similar with respect to the shape. In each...
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Positron Scattering and Annihilation in Organic Molecules
PublikacjaIn this paper, we address the problem of connecting positron lifetimes in liquids with collision cross sections in gases. We present the analyses of annihilation lifetime spectra of positrons in the liquid benzene, c-hexane, n-hexane, methanol and ethanol and calculations of scattering cross sections of positrons with benzene and c-hexane in the gas phase.
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Generalized Einstein relation in disordered organic semiconductors: Influence of the acoustic phonons–charge carriers scattering
PublikacjaIn this work, we analyze the generalized Einstein relation for disordered organic semiconductors with a non-equilibrium Druyvesteyn-type distribution function. The Druyvesteyn behavior of hot electrons in a solid state is associated with the acoustic phonons–charge carriers scattering. Such a case has been experimentally demonstrated in electroluminescent inorganic rare–earth–doped zinc chalcogenides. Therefore, we can assume that,...
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SEM micrographs of cavitation erosion-corrosion of aluminium alloy 2024 with anodic polarization
Dane BadawczeThe dataset contains Scanning Electron Micrographs of aluminium alloy 2024 samples made after cavitation erosion-corrosion exposure using a vibratory transducer (in accordance with ASTM G32). The experiment duration was 240 min, with cyclic cavitation exposure in on/off cycles 30s:30s. The electrolyte was 0.1 M KNO3 solution. Some samples were anodically...
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Positron scattering on molecular hydrogen: Analysis of experimental and theoretical uncertainties
PublikacjaExperiments performed in recent years on positron scattering from molecular hydrogen indicated a rise of the total cross section in the limit of zero energy, but essentially disagree on the amplitude of this rise. Mitroy and collaborators [J.-Y. Zhang et al., Phys. Rev. Lett. 103, 223202 (2009)] predicted a scattering length somewhat different from values deduced experimentally. Using a Markov chain Monte Carlo modified effective...
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Efficient Fabry-Perot Open Resonator Analysis by the use of a Scattering Matrix Method
PublikacjaIn this paper a comparative study of the computational efficiency of two modeling methods applied to the analysis of the plano- and double-concave Fabry-Perot open resonators is presented. In both numerical approaches, a scattering matrix method was applied, which allows splitting the analysis of the resonator into several sections, including the one with a spherical mirror, which requires the largest computing resources. Two modeling...
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The role of low-energy electrons in the charging process of LISA test masses
PublikacjaThe estimate of the total electron yield is fundamental for our understanding of the test-mass charging associated with cosmic rays in the Laser Interferometer Space Antenna (LISA) Pathfinder mission and in the forthcoming gravitational wave observatory LISA. To unveil the role of low energy electrons in this process owing to galactic and solar energetic particle events, in this work we study the interaction of keV and sub-keV...
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Low-energy positron scattering from gas-phase tetrahydrofuran: A quantum treatment of the dynamics and a comparison with experiments
PublikacjaIn this paper we report new quantum calculations of the dynamics for low-energy positrons interacting with gaseous molecules of tetrahydrofuran. The new quantum scattering cross sections are differential and integral cross sections at collision energies between 1.0 and 25.0 eV and include a careful treatment of the additional effects on the scattering process brought about by the permanent dipole moment of the target molecule....