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Wyniki wyszukiwania dla: TRANSITION DIPOLE MOMENT FUNCTIONS
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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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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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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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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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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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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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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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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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On the broadband behaviour of planar elliptical dipole-modal approach
PublikacjaBroadband behavior of planar elliptical dipole structure is analyzed using Illuminatin Modes (IM) approach. The current on patch has been expanded in series of eigenfunctions in form of Mathieu radial and angular functions. The frequency behavior of current distributions and related powers have been discussed to explain the mechanism of broadband operation of the dipole. Different behavior of radiations patterns in wide frequency...
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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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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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An Analysis of Elliptical-Rectangular Patch Structure on Multilayer Elliptic Cylinders
PublikacjaThe resonance frequency problem of an ellipticalrectangular patch mounted on multilayered dielectric coated elliptic conducting cylinder, is investigated in this paper. A fullwave analysis and a moment-method calculation are employed. The analysis is carried out considering the expansion of the field as a series of Mathieu functions. An additional theorem for Mathieu functions is utilized to investigate the non-confocal ellipse...
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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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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....