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Search results for: POTENCIAL ENERGY CURVES
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Potential Energy Curves of Diatomic Alkali Molecules Datasets
PublicationThe datasets described in this article contain potential energy curves for several diatomic systems. The data was obtained via high-performance computing using MOLPRO, a system of ab initio programs for advanced molecular electronic structure calculations. The datasets allow to model bond lengths, energy levels, spectra and time-evolution of molecular dimers for which the data are presented.
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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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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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Born–Oppenheimer potential energy curves of NaK from the optimised atomic basis sets
PublicationThe article presents adiabatic potential energy curves of the ground and excited electronic states for the diatomic NaK molecule. The calculations were made using the ab initio computational methods to include electron correlation. The studied molecule was calculated as the effective two-electron problem, in which only the valence electrons of the molecule are explicitly taken into account. The remaining electrons with atomic nuclei...
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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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Potential energy curves of LiCs dimer
Open Research DataThis 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
Open Research DataThis 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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Quasirelativistic potential energy curves of NaRb dimer
Open Research DataThis 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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Adiabatic potential energy curves of the KRb molecule
Open Research DataAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states have been calculated for the KRb molecule. Presented APECs correlate with 11 atomic asymptotes, starting from ground K(4s)+Rb(5s) atomic limit and ending on double-excited K(4p)+Rb(5p) atomic limit. All results of the presented...
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Born-Oppenheimer potential energy curves of the NaK molecule
Open Research DataAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Pi, and Delta electronic states have been calculated for the NaK molecule. All results of the presented molecular states have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Pi gerade states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the triplet Pi gerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry triplet Pi gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons...
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Adiabatic potential energy curves of the singlet Pi ungerade states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the singlet Pi ungerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry singlet Pi ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons...
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Adiabatic potential energy curves of the singlet Pi and Delta gerade states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the singlet Pi and Delta gerade states have been calculated for the Lithium dimer. The results of the three excited states of the symmetries singlet Pi and Delta gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Sigma ungerade plus states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the triplet Sigma ungerade plus states have been calculated for the Lithium dimer. The results of the five excited states of the symmetry triplet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the singlet Sigma gerade plus states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the singlet Sigma gerade plus states have been calculated for the Lithium dimer. The results of the ground state and three excited states of the symmetry singlet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing...
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Adiabatic potential energy curves of the singlet Sigma ungerade plus states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the singlet Sigma ungerade plus states have been calculated for the Lithium dimer. The results of the three excited states of the symmetry singlet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Sigma gerade plus states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the triplet Sigma gerade plus states have been calculated for the Lithium dimer. The results of the three excited states of the symmetry triplet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Pi and Delta ungerade states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the triplet Pi and Delta ungerade states have been calculated for the Lithium dimer. The results of the three excited states of the symmetries triplet Pi and Delta ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Potential energy curves of the doublet Sigma gerade plus states of the Lithium dimer cation
Open Research DataAdiabatic 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
Open Research DataAdiabatic 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
Open Research DataAdiabatic 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
Open Research DataAdiabatic 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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Potential energy curves and spectroscopic parameters of the diatomic silver anion and neutral silver dimer
Open Research DataThe 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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Adiabatic potential energy curves of the 3, 4 and 5^1Σ^+ excited states of LiCs molecule
Open Research DataAdiabatic potential energy curves of the 3, 4, and 5^1Σ^+ excited states have been calculated for the LiCs molecule. The results of three excited states of the symmetry Σ^+ have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons with atomic...
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Full CI ground state potential energy curves and one-electron relativistic corrections for hydrogen molecule in various basis sets
Open Research DataThis dataset consists of Full CI ground state Born-Oppenheimer potential energy curves and one-electron relativistic corrections for hydrogen dimer. Nonrelativistic energies, as well as one electron relativistic corrections (treated perturbatively with help of the Cowan-Griffin Hamiltonian) are presented for internuclear distances between 0.8 and 10...
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The rovibrational energy levels of the diatomic silver anion and neutral silver dimer
Open Research DataThe 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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Autocorrelation function for the chosen effective potential of the diatomic silver anion
Open Research DataThe 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
Open Research DataThe 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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Optimization of the femtosecond laser impulse for excitation and the spin-orbit-mediated dissociation in the NaRb molecule
Open Research DataHigh accuracy ab initio potential energy curves (1tSigma+, 2sSigma+, 1tPi), electronic transition dipole moment function (1tSigma+ - 1tPi), and spin-orbit coupling (2sSigma+ - 1tPi) have been calculated for the NaRb molecule. The time-dependent excitation and dissociation processes in the polar alkali diatomic NaRb molecule and the quantum properties...
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Non-adiabatic coupling elements between the diatomic silver anion and neutral silver dimer plus continuum electron
Open Research DataThe 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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ENERGY
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Curves of thermodynamic states in some fluids with dispersion
Publicationvariations in the thermodynamic state of a dispersive medium, caused by sound, are studied. A bubbly liquid and a Maxwell fluid are considered as examples. Curves in the plane of thermodynamic states are plotted. They are in fact pictorial images of linear relations of excess pressure and excess density in the acoustic wave which reflect irreversible attenuation of the sound energy. The curves account for the nonlinear generation...
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Hysteresis curves for some periodic and aperiodic perturbations in gases
PublicationEvolution of sound in a medium whose properties irreversibly vary in the course of wave propagation, is studied. For example, a gas that is a particular case of a Newtonian fluid is considered. Hysteresis curves, pictorial representations of irreversible attenuation of the sound energy, in the plane of thermodynamic states are plotted. The irreversible losses in internal energy are proportional to the total attenuation and depend...
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Singular curves in the resultant thermomechanics of shells
PublicationSome geometric and kinematic relations associated with the curve moving on the shell base surface are discussed. The extended surface transport relation and the extended surface divergence theorems are proposed for the piecewise smooth tensor fields acting on the regular and piecewise regular surfaces. The recently formulated resultant, two-dimensionally exact, thermodynamic shell relations - the balances of mass, linear and angular...
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Prospects in elongation of railway transition curves
PublicationThe paper presents an analysis of the elongation of transition curves in relation to railway track alignment correction and modernisation. The analysis is based on numerical computations for a wide range of parameters describing a typical railway geometrical layout with transition curves. The differences between the horizontal ordinates of the existing layout and the layout with the elongated transition curves are evaluated and...
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Bifractal receiver operating characteristic curves: a formula for generating receiver operating characteristic curves in credit-scoring contexts
PublicationThis paper formulates a mathematical model for generating receiver operating characteristic (ROC) curves without underlying data. Credit scoring practitioners know that the Gini coefficient usually drops if it is only calculated on cases above the cutoff. This fact is not a mathematical necessity, however, as it is theoretically possible to get an ROC curve that keeps the same Gini coefficient no matter how big a share of lowest...
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Identification of transition curves in vehicular roads and railways
PublicationIn the paper attention is focused on the necessity to systematize the procedure for determining the shape of transition curves used in vehicular roads and railway routes. There has been presented a universal method of identifying curvature in transition curves by using differential equations. Curvature equations for such known forms of transition curves as clothoid, quartic parabola, the Bloss curve, cosinusoid and sinusoid, have...
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Hysteresis curves and loops for harmonic and impulse perturbations in some non-equilibrium gases
PublicationEvolution of sound in a relaxing gas whose properties vary in the course of wave propagation, is studied. A relaxing medium may reveal normal acoustic properties or be acoustically active. In the first case, losses in acoustic energy lead to an increase in internal energy of a gas similarly as it happens in Newtonian fluids. In the second case, acoustic energy increases in the course of sound propagation, and the internal energy...
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Assessing vehicle restraint systems on horizontal curves
PublicationHorizontal curves, an element of road infrastructure, have a statistically high number of accidents. Considering that horizontal curves in the last ten years have had app. 10% of all road accidents representing app. 14% of all fatalities on Polish roads, the issue is serious and requires more research and proper road safety treatments. Data for 2007 - 2016 show that in the case of accidents on horizontal curves app. 45% of the...
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Jarosław Guziński prof. dr hab. inż.
PeopleJaroslaw Guzinski received M.Sc., Ph.D. and D.Sc. degrees from the Electrical Engineering Department at Technical University of Gdansk, Poland in 1994, 2000 and 2011 respectively. Since 2016 he is Associate Professor at Gdansk University of Technology. Currently he is the head of the Department of Electric Drives and Energy Conversion. From 2006 to 2009 he was involved in European Commission Project PREMAID Marie Curie, ‘Predictive...
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Singular Surface Curves in the Resultant Thermodynamics of Shells
PublicationWithin six-parameter shells theory we discuss the governing equations of shells with material or non-material singular curves. By singular curve we mean a surface curve where are discontinuities in some surface fields. As an example we consider shells with junctions and shells undergoing stress-induced phase transitions.
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Analytical design method of reverse curves
PublicationThe paper deals with a new approach relating to the design of the region of railway track direction alteration adapted to Mobile Satellite Measurements technique. The method may be particularly useful in situations when both the straights of the route directions cannot be connected in an elementary way using a circular arc with transition curves; this also refers to the application of a compound curve. Thus the only solution becomes...
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Municipality’s financial potencial and policy of flood risk management in Poland
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How to model ROC curves - a credit scoring perspective
PublicationROC curves, which derive from signal detection theory, are widely used to assess binary classifiers in various domains. The AUROC (area under the ROC curve) ratio or its transformations (the Gini coefficient) belong to the most widely used synthetic measures of the separation power of classification models, such as medical diagnostic tests or credit scoring. Frequently a need arises to model an ROC curve. In the biostatistical...
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Design of compound curves adapted to the satellite measurements
PublicationThe paper deals with a novelty related to the design of a region for an alternative railway track direction adequate for mobile satellite measurements. The new approach may become particularly useful in the design of the existing track axis control when the determination of both the main track directions becomes impossible. The only solution in that case is to apply to the geometrical system two circular arcs of a different radius,...
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Time-current tripping curves of arc fault detection devices
PublicationTripping curves of arc fault detection devices, in accordance with PN-EN 62606 “General requirements for arc fault detection devices” have been presented in the paper. Consequently the most fundamental differences in arc fault detection devices tripping compared to circuit-breakers and residual current devices have been indicated.
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Design of reverse curves adapted to the satellite measurements
PublicationThe paper presents a new method for designing railway route in the direction change area adapted to the Mobile Satellite Measurements technique. The method may be particularly useful in the situations when both tangents cannot be connected in an elementary way using a circular arc with transition curves. Thus, the only solution would be the application of two circular arcs of opposite curvature signs, that is, the use of an inverse...
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Determination of the chemical structure of potencial organic impurities occuring in the drug substance opopramol
PublicationThe tricyclic antipsychotic and antidepressant drug opipramol was examined with regard to the chemical structure of its organic impurities. Impurities were isolated from the technical product by chromatographic methods and their chemical structures were estabilished by HMNR, MS and FTIR.
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The assessment of renewable energy in Poland on the background of the world renewable energy sector
PublicationThe issues of the article are associated with the development of the renewable energy source (RES) sector in the world and in Poland. The subject is undoubtedly connected with the problem of the energy transformation taking place in most countries nowadays. Energy transformation processes are mainly associated with an increase in the share of energy production from RES and increased awareness of energy use by end consumers. This...
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The regional energy transformation in the context of renewable energy sources potential
PublicationThe topics addressed in the article concern the problem of exploiting the potential of renewable energy sources (RES) at the regional level and the problem of the course of regional energy transition processes. Throughout the world, energy transition proceeds in a specific way for each country, due to the different potential of the selected RES and political, institutional and socio-economic conditions. Energy transition processes...