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Wyniki wyszukiwania dla: electronic transition dipole moment function
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Transition dipole moments of the lithium dimer
PublikacjaIn addition to knowledge of interatomic adiabatic potential energy curves of diatomic systems, it is essential to know electronic transition dipole moments. They are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping. Here, we present electronic transition dipole moments calculated for 74 allowed transitions between 26 states of Li2 [P. Jasik, J.E. Sienkiewicz, Chem. Phys. 323 (2006)...
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Potential energy curves, transition and permanent dipole moments of KRb
PublikacjaWe present extensive calculations of 48 adiabatic potential energy curves of the KRb molecule. Efforts have been focused on preparing the appropriate basis sets. Compared to previous approaches, the set of new potential energy curves is extended to higher excitations, including the single-excited K(4s2S)+Rb(5d2D) and double-excited K(4p2P)+Rb(5p2P) atomic limits. Larger distances between nuclei are also taken into account. New...
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Jednoelektronowy atom Diraca w słabym polu magnetycznym
PublikacjaW rozprawie przedstawiono opis wpływu zewnętrznego stałego, słabego, jednorodnego pola magnetycznego na jednoelektronowy atom Diraca. Wykorzystując funkcje gęstości ładunku elektrycznego oraz gęstości prądu elektrycznego, rozważono procesy indukowania się w atomie dodatkowych elektromagnetycznych momentów multipolowych. Dokonano analizy indukowanego momentu dipolowego, w wyniku której uzyskano wyrażenie dla magnetyzowalności atomu....
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Possible schemes of photoassociation processes in the KLi molecule with newly calculated potential energy curves
PublikacjaWe present four promising schemes for photoassociative formation of KLi molecule in its ground electronic state. Analysis is based on newly calculated adiabatic potentials supported by transition dipole moments and Franck-Condon factors.
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Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities
PublikacjaThe sum-over-state expressions are derived to calculate the second-order Herzberg–Teller (HT) effects in absorption and resonance Raman spectroscopies. These effects depend on the second derivatives of the transition dipole moment with respect to the vibrational coordinates. The method is applied to the molecule of 1,3-butadiene using density functional theory calculations. It is found that the second-order HT effects are significant...
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Site-selective magnetic order of neptunium inNp2Ni17
PublikacjaWe present the results obtained by superconducting quantum interference device (SQUID) magnetometry, specific heat, and Mossbauer spectroscopy measurements carried out on Np2Ni17 polycrystalline samples. We show that long-range magnetic order, with a moment mu((2b)) similar to 2.25 mu(B), occurs below T-N = 17.5 K on the Np (2b) sites. A nontrivial situation is observed in that the other Np sites (2d) do not take part to the order...
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Synthesis and physical properties of the 10.6 K ferromagnet NdIr3
PublikacjaThe magnetic, transport, and thermodynamic properties of NdIr3 are reported. Its PuNi3-type crystal structure (space group R−3m), with lattice parameters a= 5.3262(1)Å and c=26.2218(3)Å, was confirmed by powder x-ray diffraction. Our measurements indicate that NdIr3 exhibits a previously unreported paramagnetic to ferromagnetic phase transition below TC=10.6 K(determined by using the Arrott plot). The magnetic susceptibility obeys...
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Magnetic field effects in dye-sensitized and organic solar cells
PublikacjaThe charge recombination and exciton dissociation are generally recognized as the basic electronic processes limiting the efficiency of photovoltaic devices. The aim of this thesis is to understand the electronic processes limiting the operation of efficient solar cells with particular emphasis on the role of electronic states endowed with magnetic dipole moment. The research work is divided into two parts. The first part deals...
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Calculation of Vibrational Resonance Raman Spectra of Molecules Using Quantum Chemistry Methods
PublikacjaThe understanding and interpretation of experimental resonance Raman (RR) spectra can strongly benefit from theoretical simulations. These can be achieved by combining quantum chemistry (QC) methods to calculate the electronic and vibrational molecular properties, together with appropriate models and approximations to compute the Raman intensities. This chapter presents the main and most commonly employed approaches to calculate...
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Structural and physical characterization of NpPt2In7
PublikacjaA new neptunium intermetallic compound, NpPt2In7, has been synthesized in polycrystalline form and characterized by several macroscopic techniques. A Rietveld analysis of its powder x-ray diffraction pattern shows that NpPt2In7 crystallizes in a tetragonal lattice with I4/mmm symmetry and lattice parameters a = 4.58471(3) Å, c = 21.5065(3) Å. Magnetic susceptibility, electrical resistivity, Hall effect, and heat capacity measurements indicate...
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Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study
PublikacjaThe present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4′-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion efficiency exceeding 90%. Since all the studied compounds possess a common molecular backbone (diphenyl sulfide), dapsone was taken as the...
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Unravelling the role of electron–hole pair spin in exciton dissociation in squaraine-based organic solar cells by magneto-photocurrent measurements
PublikacjaA high absorption coefficient and narrow absorption bands in squaraine (SQ) dyes have resulted in rapidly growing interest in them as a donor material in photovoltaic devices. The exciton dissociation process in organic systems proceeds via a multistep mechanism where the electron–hole pairs (charge transfer states) involved in the current generation process determine the recombination losses and subsequently limit the overall...
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Continuum wave functions for estimating the electric dipole moment: Calculation based on a multiconfiguration Dirac-Hartree-Fock approximation
PublikacjaThe multiconfiguration Dirac-Hartree-Fock method is employed to calculate the continuum electron wave functions, which are then used to estimate their contribution to the atomic electric dipole moment (EDM) of 129Xe. The EDM arises from (P,T)-odd electron-nucleon tensor-pseudotensor and pseudoscalar-scalar interactions, the nuclear Schiff moment, the interaction of the electron electric dipole moment with nuclear magnetic moments,...
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Quasirelativistic potential energy curves and transition dipole moments of NaRb
PublikacjaWe report on extensive calculations of quasi-relativistic potential energy curves and, for the first time, transition dipole moments including spin-orbit and scalar-relativistic effects of the NaRb molecule. The calculated curves of the 0+, 0-, 1, 2 and 3 molecular states correlate for large internuclear separation with the fourteen lowest atomic energies up to the Na(3s ^2S_{1/2}) + Rb(7s ^2S_{1/2}) atomic limit. Several new features...
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A first-principles study of electronic and magnetic properties of 4d transition metals doped in Wurtzite GaN for spintronics applications
PublikacjaWe studied the electronic and magnetic properties of wurtzite GaN (w-GaN) doped with different concentrations of the 4d transition metal ions Nb, Mo, and Ru. We incorporated spin-polarized plane-wave density functional theory within an ultrasoft pseudopotential formalism. The 4d transition metals were doped at different geometrical sites to determine the geometry with the lowest total energy and the one that induced the largest...
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Ab initio study of phenyl benzoate: structure, conformational analysis, dipole moment, IR and Raman vibrational spectra
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Crystal Structure Prediction by Global Optimization as a Tool for Evaluating Potentials: Role of the Dipole Moment Correction Term in Successful Predictions
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New Two-center Ellipsoidal Basis Function Neural Network for Fault Diagnosis of Analog Electronic Circuits
PublikacjaIn the paper a new fault diagnosis-oriented neural network and a diagnostic method for localization of parametric faults in Analog Electronic Circuits (AECs) with tolerances is presented. The method belongs to the class of dictionary Simulation Before Test (SBT) methods. It utilizes dictionary fault signatures as a family of identification curves dispersed around nominal positions by component tolerances of the Circuit Under Test...
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Cloud-to-ground lightning dipole moment from simultaneous observations by ELF receiver and combined direction finding and time-of-arrival lightning detection system
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Ab initio electronic structure of HCN− and HNC− dipole-bound anions and a description of electron loss upon tautomerization
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The influence of strain on the Verwey transition as a function of dopant concentration: towards a geobarometer for magnetite-bearing rocks
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Mixed electronic-ionic conductivity in transition metal oxide glasses con-taining alkaline ions
PublikacjaOpisano właściwości elektryczne szkieł z tlenkami metali przejściowych zawierających jony metali alkalicznych. Szczególną uwagę zwrócono na typowe zmiany przewodnictwa występujące przy domieszkowaniu tego typu szkieł jonami metali alkalicznych. Porównano przewodnictwo elektryczne szkieł fosforanowo-żelazowych zawierających jony sodu z przewodnictwem szkieł bizmutowo-miedziowych.
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Two-center radial basis function network for classification of soft faults in electronic analog circuits
PublikacjaW pracy zaproponowano specjalizowaną sieć neuronową z dwucentrowymi radialnymi funkcjami bazowymi (TCRB) neuronów w warstwie ukrytej,przeznaczoną do diagnostyki uszkodzeń parametrycznych układów analogowych. Zastosowanie funkcji TCRB pozwala na znaczne zmniejszenie liczby neuronów w warstwie ukrytej, lepsze dopasowanie do słownika uszkodzeń oraz poprawę dokładności klasyfikacji, w porównaniu z dotychczas stosowaną siecią z jednocentrowymi...
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Stark-induced magnetic anapole moment in the ground state of the relativistic hydrogenlike atom: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublikacjaZnaleziono magnetyczny moment anapolowy indukowany w stanie podstawowym relatywistycznego atomu jednoelektronowego przez zewnętrzne stałe, słabe, jednorodne pole elektryczne. Podano wyrażenie analityczne dla polaryzowalności anapolowej takiego atomu. Obliczenia wykonano, stosując rozwinięcie sturmowskie uogólnionej funkcji Greena-Diraca-Coulomba.
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Reply to “Comment on ‘Crystal Structure Prediction by Global Optimization as a Tool for Evaluating Potentials: Role of the Dipole Moment Correction Term in Successful Predictions'” by B. P. van Eijck and J. Kroon
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Electric-field-induced magnetic quadrupole moment in the ground state of the relativistic hydrogenlike atom: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublikacjaStosując rozwinięcie sturmowskie uogólnionej funkcji Greena-Diraca-Coulomba, znaleziono wyrażenie analityczne dla magnetycznego momentu kwadrupolowego, indukowanego przez zewnętrzne słabe, stałe, jednorodne pole elektryczne w stanie podstawowym relatywistycznego atomujednoelektronowego.
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Gordon decomposition of the static dipole polarizability of the relativistic hydrogen-like atom: application of the Sturmian expansion of the first-order Dirac-Coulomb Green function.
PublikacjaWyprowadzono analityczne wyrażenie dla statycznej polaryzowalności dipolowej relatywistycznego atomu jednoelektronowego w stanie podstawowym. Dokonano rozkładu Gordona polaryzowalności. Pokazano, że polaryzowalność ma charakter czysto konwekcyjny.
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Magnetic field-induced electric quadrupole moment in the ground state of the relativistic hydrogen-like atom: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublikacjaStosując rozwinięcie sturmowskie funkcji Greena-Diraca-Coulomba, znaleziono wyrażenie analityczne dla elektrycznego momentu kwadrupolowego, indukowanego przez zewnętrzne pole magnetyczne w relatywistycznym atomie wodoropodobnym w stanie podstawowym. Wykazano, że jest to efekt czysto relatywistyczny.
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Electric and magnetic dipole shielding constans for the ground state of the relativistic hydrogen-like atom: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublikacjaStosując rozwinięcie sturmowskie funkcji Greena-Diraca-Coulomba, znaleziono wyrażenie analityczne dla stałych ekranowania elektrycznego i magnetycznego relatywistycznego atomu wodoropodobnego w stanie podstawowym.
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Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublikacjaDensity functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...
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Investigation of rotational state-changing collisions of C2N− ions with helium
PublikacjaThe cross sections for rotational inelastic collisions between atoms and a molecular anion can be very large, if the anion has a dipole moment. This makes molecular anions very efficient in cooling atomic gases. We address rotational inelastic collisions of Helium atoms with the molecular anion C2N–. Here we present preliminary calculations of the potential energy surface.
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Revisiting Toroidal Dipolar Moment in Planar Metamaterial
PublikacjaThis article revisits the electric, magnetic, and toroidal dipolar moments in the metamaterial structure and presents the flatland design for generating a toroidal dipolar response for the electromagnetic plane wave at normal incidence. Based on the numerical analysis of the surface current, the electric field, the magnetic field, and the quantitative analysis of scattered power supported by the electromagnetic multipole theory,...
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Locating and Identifying Ferromagnetic Objects
PublikacjaThe new non-iterative method of determining the dipole moment and location is presented in this paper. The algorithm of an object's localization and identification was achieved by using numerical calculations and approximation method. The arbitrary shapes of an object were assumed in the identification algorithm - axially symmetric spheroid (a prolate and an oblate). Several examples of localization and identification of an object's...
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Locating and Identifying Ferromagnetic Objects
PublikacjaThe new non-iterative method of determining the dipole moment and location is presented in this paper. The algorithm of an object's localization and identification was achieved by using numerical calculations and approximation method. The arbitrary shapes of an object were assumed in the identification algorithm - axially symmetric spheroid (a prolate and an oblate). Several examples of localization and identification of an object's...
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Structure and optical parameters of Eu doped tellurium oxide thin films prepared by reactive magnetron sputtering method
PublikacjaIn this work the structural properties and photoluminescence of tellurium dioxide thin films doped by europium were described. Thin films were deposited by magnetron sputtering method and simultaneously heated at 200 °C. Presence of Eu ions and their valence states was confirmed by X-ray photoemission spectroscopy measurements. The structure of the films as well as the influence of europium dopant on crystalline structure of the...
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Pressure drop related to flow maldistribution in a model minichannel plate heat exchanger
PublikacjaThe paper describes the issues related to the pressure drop that accompanies the phenomenon of maldistribution of working fluid between the channels of a model minichannel plate heat exchanger. The research concerns a single exchanger's plate containing 51 (in every geometry) parallel rectangular minichannels of hydraulic diameters 461 µm, 571 µm, 750 µm and 823 µm. In addition, the more complex geometry has been investigated,...
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Detailed investigation of the phase transition inKxP4W8O32and experimental arguments for a charge density wave due to hidden nesting
PublikacjaDetailed structural and magnetotransport properties of monophosphate tungsten bronze Kx(PO2)4(WO3)8 single crystals are reported. Both galvanomagnetic and thermal properties are shown to be consistent with a charge density wave electronic transition due to hidden nesting of the quasi-1D portion of the Fermi surface. We also observe the enhancement of electronic anisotropy due to reconstruction of the Fermi surface at the Peierls...
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TaRh 2 B 2 and NbRh 2 B 2 : Superconductors with a chiral noncentrosymmetric crystal structure
PublikacjaIt is a fundamental truth in solid compounds that the physical properties follow the symmetry of the crystal structure. Nowhere is the effect of symmetry more pronounced than in the electronic and magnetic properties of materials—even the projection of the bulk crystal symmetry onto different crystal faces is known to have a substantial impact on the surface electronic states. The effect of bulk crystal symmetry on the properties...
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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....
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Antimony substituted lanthanum orthoniobate proton conductor – structure and electronic properties.
PublikacjaX‐ray and neutron diffraction have been utilized to analyze the crystalline and electronic structure of lanthanum orthoniobate substituted by antimony. Using X‐ray absorption spectroscopy and photoelectron spectroscopy, changes in the electronic structure of the material upon substitution have been analyzed. The structural transition temperature between fergusonite and scheelite phases for 30 mol% antimony substitution was found...
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Dynamic polarizability of the relativistic hydrogenlike atom: Application of the Sturmian expansion of the Dirac-Coulomb Green function
PublikacjaWe utilize the Sturmian expansion of the Dirac-Coulomb Green function [R. Szmytkowski, J. Phys. B 30, 825 (1997)] to obtain components of the dynamic dipole polarizability tensor of the relativistic hydrogenlike atom in the ground state. It is found that the tensor may be expressed in terms of two independent quantities: a scalar polarizability and a vector polarizability, the latter being of the relativistic origin. In the static...
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The Role of Molecular Structure in Monte Carlo Simulations of the Secondary Electron Yield and Backscattering Coefficient from Methacrylic Acid
PublikacjaIn this paper, we show the influence of the chemical structure of four different conformers on the secondary electron emission and backscattering of an electron beam from a gel of methacrylic acid. The conformers have different permanent dipole moments, which determines the cross sections for elastic collisions with electrons. The cross sections are used in Monte Carlo simulations of an electron beam, which enters the gel of methacrylic...
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Growth and Isolation of Large Area Boron‐Doped Nanocrystalline Diamond Sheets: A Route toward Diamond‐on‐Graphene Heterojunction
PublikacjaMany material device applications would benefit from thin diamond coatings, but current growth techniques, such as chemical vapor deposition (CVD) or atomic layer deposition require high substrate and gas‐phase temperatures that would destroy the device being coated. The development of freestanding, thin boron‐doped diamond nanosheets grown on tantalum foil substrates via microwave plasma‐assisted CVD is reported. These diamond...
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Ferromagnetism in Pr-rich binary Pr7Ru3 intermetallic compound
PublikacjaWe present the synthesis and experimental characterization of the binary intermetallic compound Pr7Ru3. The polycrystalline sample was prepared by arc melting pure Pr and Ru, followed by homogenization at 500 °C and 600 °C for 48 and 89 h, respectively. Powder x-ray diffraction confirms that Pr7Ru3 crystallizes in an orthorhombic crystal structure (Pnma, space group no. 62) with the lattice parameters: a = 7.3606(7) Å, b = 23.120(1)...
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Second-order Stark effect and polarizability of a relativistic two-dimensional hydrogenlike atom in the ground state
PublikacjaThe second-order Stark effect for a planar Dirac one-electron atom in the ground state is analyzed within the framework of the Rayleigh-Schrödinger perturbation theory, with the use of the Sturmian series expansion of the generalized Dirac-Coulomb Green's function. A closed-form analytical expression for the static dipole polarizability of that system is found. The formula involves the generalized hypergeometric function ${}_{3}F_{2}$...
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The use of Acoustic Emission to identification damages bearings the main and crank engines about the automatic ignition
PublikacjaThe article describes the laboratory tests, which make the first stage of the study concerning the use of the AE method to determine the technical state of the slide bearings in engines with self-ignition. The aim of the present tests was to compare the recorded signals in relation to the technical state of the material of the bearing bush and to check the possibility of using the AE method in determining the transition moment...
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Solving the Problem of Dynamic Adaptability of Artificial Intelligence Systems that Control Dynamic Technical Objects
PublikacjaThis paper investigates the increase in the response speed and stability of artificial intelligence systems that control dynamic technical objects. The problem of calculating the optimal time of switching an artificial intelligence system between software classes by the criterion of the rigidity degree of the model of a control object is considered. The solution of this problem is proposed for the general case of the control object...
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The Concept of Using the Decision-Robustness Function in Integrated Navigation Systems
PublikacjaThe diversity and non-uniformity of the positioning systems available in maritime navigation systems often impede the watchkeeping officer in the selection of the appropriate positioning system, in particular, in restricted basins. Thus, it is necessary to introduce a mathematical apparatus to suggest, in an automated manner, which of the available systems should be used at the given moment of a sea trip. Proper selection of the...
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Monitoring of Odour Nuisance from Landfill Using Electronic Nose
PublikacjaThe paper presents the results of investigation on classification of atmospheric air samples collected in a vicinity of municipal landfill with respect to their odour nuisance. The research was conducted using a prototype of electronic nose instrument and a commercial electronic nose of Fast/Flash GC type –HERACLES II. The prototype was equipped with a set of six semiconductor sensors by FIGARO Co.. Classification of the air samples...
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Analysis of balancing of four stroke V6 engines
PublikacjaAnalysis of balance of V6 engines with a common-pin crankshaft depending on a cylinder bank angle and the crank radius to connecting rod length ratios , based on the relations derived, is presented in the paper. The bank angles providing the lowest moment of inertia forces in reciprocating motion, for selected values, were determined. The position of the plane of the main counterweights in order to maximum balance of the moment...