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Search results for: electronic transition dipole moment function
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Transition dipole moments of the lithium dimer
PublicationIn 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
PublicationWe 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
PublicationW 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
PublicationWe 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
PublicationThe 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
PublicationWe 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
PublicationThe 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
PublicationThe 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
PublicationThe 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
PublicationA 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
PublicationThe 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
PublicationA 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
PublicationThe 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
PublicationWe 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
PublicationWe 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
PublicationIn 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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