Wyniki wyszukiwania dla: AB INITIO CALCULATIONS,ASTROCHEMISTRY,POTENTIAL ENERGY SURFACES
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Modeling and optimization of chemical-treated torrefaction of wheat straw to improve energy density by response surface methodology
PublikacjaToday, torrefaction is important technique for extending the potential of biomass for improvement of energy density. The independent variables investigated for torrefaction study were temperature, retention time, acid concentration, and particle size. The experiment was designed by central composite design (CCD) method using design expert (version 11). The three dependent variables were higher heating value (HHV), energy enhancement...
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CLEANING METHODS FOR DUST DEPOSITED ON THE FRONT COVER OF PHOTOVOLTAIC MODULE
PublikacjaPhotovoltaic modules are one of the renewable energy sources with great potential for application in various regions of the world as well as for different terrain. They are, however, sensitive to external factors, affecting the overall amount of energy generated, such as solar irradiance, shading effects and any form of soil build-up on the front glass cover of solar device. The latter issue happens over a course of weeks, months...
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Electronic structure of intertwined kagome, honeycomb, and triangular sublattices of the intermetallics MCo2Al9 ( M = Sr, Ba)
PublikacjaIntermetallics are an important playground to stabilize a large variety of physical phenomena, arising from their complex crystal structure. The ease of their chemical tunabilty makes them suitable platforms to realize targeted electronic properties starting from the symmetries hidden in their unit cell. Here, we investigate the family of the recently discovered intermetallics MCo2Al9 (M=Sr, Ba) and we unveil their electronic structure....
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Optoelectronic properties of curved carbon systems
PublikacjaSystematic investigation of optoelectronic properties of curved carbon systems has been performed and the results have been compared with the representatives of flat carbon systems. Moreover, the application of third order dispersion corrected density functional tight binding method (with third order corrections of self-consistent charges) including Becke-Johnson dumping (DFTB3-D3(BJ)) has been validated in order to obtain reliable...
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Superconducting properties and electronic structure of NaBi
PublikacjaResistivity, dc magnetization, and heat capacity measurements are reported for superconducting NaBi. Tc, the electronic contribution to the specific heat γ, the ΔCp/γTc ratio, and the Debye temperature are found to be 2.15 K, 3.4 mJ mol−1 K−2, 0.78, and 140 K respectively. The calculated electron–phonon coupling constant (λep = 0.62) implies that NaBi is a moderately coupled superconductor. The upper critical field and coherence...
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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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Production of singlet oxygen atoms by photodissociation of oxywater
PublikacjaQuantum chemical calculations are reported for the energies of the few lowest electronic singlet states of oxywater along dissociation of the oxygen-oxygen bond into water and singlet oxygen using multistate multireference second-order Møller–Plesset perturbation theory. We compute an energy of 21 kcal/mol to remove one oxygen atom in the lowest singlet state. The two lowest excited singlet states have vertical excitation energies...
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Dynamic GPU power capping with online performance tracing for energy efficient GPU computing using DEPO tool
PublikacjaGPU accelerators have become essential to the recent advance in computational power of high- performance computing (HPC) systems. Current HPC systems’ reaching an approximately 20–30 mega-watt power demand has resulted in increasing CO2 emissions, energy costs and necessitate increasingly complex cooling systems. This is a very real challenge. To address this, new mechanisms of software power control could be employed. In this...
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Tailoring a low-energy ball milled MnCo2O4 spinel catalyst to boost oxygen evolution reaction performance
PublikacjaThe development of cost-efficient oxygen evolution reaction (OER) catalysts is one of the most important tasks facing modern techniques for hydrogen production. In this work, for the first time, a low-energy ball milling process of MnCo2O4 (MCO) spinel powders, with a mechanical modification time exceeding 1 day was used. After 6 days of ball-milling, the obtained overpotential of the electrocatalyst reached the value of 375 mV...
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Superconductivity in CaBi2
PublikacjaSuperconductivity is observed with critical temperature Tc = 2.0 K in self-flux-grown single crystals of CaBi2. This material adopts the ZrSi2 structure type with lattice parameters a = 4.696(1) Å, b = 17.081(2) Å and c = 4.611(1) Å. The crystals of CaBi2 were studied by means of magnetic susceptibility, specific heat and electrical resistivity measurements. The heat capacity jump at Tc is DC/gTc = 1.41, confirming bulk superconductivity;...
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Study of the Influence of Heat Convection Coefficient on Predicted Performance of a Large Tilting-Pad Thrust Bearing
PublikacjaPart of the heat generated by the shearing of the lubricating film during operation of a hydrodynamic bearing is transferred to the bearing components. In the case of the pad, which is usually fully submerged in the lubricating oil, heat is further transferred at the pad free walls to the oil by convection. This mechanism causes a thermal gradient in a pad and, consequently, its thermal deflection. In large hydrodynamic thrust...
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Effect of austempering temperature on microstructure and cyclic deformation behaviour of multiphase low-carbon steel
PublikacjaThis paper examined the cyclic deformation behaviour of multiphase low-carbon steel that was subjected to austempering heat treatments at four temperatures (190 °C, 230 °C, 275 °C, and 315 °C) below the martensite start temperature (Ms = 353 °C). The tests were conducted at room temperature, under fully reversed strain-controlled conditions, with strain amplitudes in the range 0.5–1.0%. The microstructure was observed by transmission...
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High-temperature heat pumps – potential technology for heat recovery and production of process heat
PublikacjaIn the paper, the high temperature vapour compressor based heat pump with a selection of working fluids, both perspective and ecological ones, is considered. Such system is not yet commercially available on the market and in author’s opinion it has significant potential for various applications. In the presented analysis it was assumed that the heat source has a temperature of 50oC and the temperature lift is 60, 80 and 100K respectively....
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Sewage sludge co-pyrolysis with agricultural/forest residues: A comparative life-cycle assessment
PublikacjaThis study aims to determine the sustainability and energy efficiency of co-pyrolysis scenarios as treatment processes for municipal sewage sludge through a life cycle assessment (LCA). In addition, sensitivity and energy recovery analyses are conducted to determine the possible methods for optimizing the co-pyrolysis process from a circular bioeconomy perspective. Corncob and wood residue have been selected as potential co-feed...
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Estimation of the Regenerative Braking Process Efficiency in Electric Vehicles
PublikacjaIn electric and hybrid vehicles, it is possible to recover energy from the braking process and reuse it to drive the vehicle using the batteries installed on-board. In the conditions of city traffic, the energy dissipated in the braking process constitutes a very large share of the total resistance to vehicle motion. Efficient use of the energy from the braking process enables a significant reduction of fuel and electricity consumption...
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Similarities and differences in the production of renewable energy in Central and Eastern Europe countries
PublikacjaResearch background: In the era of climate change, environmental degradation, but also growing pub-lic awareness, there is a need to look for new ecological energy sources. This condition can be met by renewable energy sources (RES). The EU seeks to have a 32% share of its gross final energy consumption from renewable sources by 2030. While the EU as a whole is on course to meet its...
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Fuzzy Control of Waves Generation in a Towing Tank
PublikacjaThis paper presents the results of research related to the transformation of electrical energy into potential and kinetic energy of waves generated on the water surface. The waves are generated to model the environmental conditions for the needs of the model tests. The model tests are performed on model-scale objects to predict the features of full-scale maritime objects. It is done to improve human safety and the survivability...
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Fundamentals of classical and analytical mechanics
PublikacjaThe book is a monographic description of the present attempt to Newtonian and Lagrangian mechanics. But also, it could be found as a supplementary educational material useful for the graduate courses in mechanics taken by students majoring in mechanical engineering, physics or physical science. In the book you can find a brief introduction to concepts and principles of algebra of vectors; Kinematics of particles, mainly focused...
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Enhanced Charge Storage Mechanism And Long-Term Cycling Stability In Diamondized Titania Nanocomposite Supercapacitors Operating In Aqueous Electrolytes
PublikacjaThe long cycle life stability jointly with high energy density are limiting broader feasible applications of supercapacitors. The novel diamondized titania nanocomposite supercapacitors deliver high power and energy densities along with high capacitance retention rates. Supercapacitor electrodes were fabricated utilizing a combination of Ti anodization followed by chemical vapor deposition resulting in simultaneous growth of complex...
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Emilia Miszewska dr inż.
OsobyEmilia Miszewska urodziła się w 1986 roku w Gdańsku. Ukończyła Szkołę Podstawową nr 17 w Gdańsku z klasami sportowymi o profilu pływanie oraz Liceum Sportowe nr 11 im. Janusza Kusocińskiego w Gdańsku. W 2005 roku rozpoczęła jednolite studia magisterskie na Wydziale Inżynierii Lądowej i Środowiska, które ukończyła w roku 2011, broniąc pracę dyplomową pt. „Analiza i opracowanie wytycznych zabezpieczenia pożarowego oraz planu...
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Wpływ właściwości czynników chłodniczych na straty egzergii w pompie ciepła (Influence of Refrigerants Properties for Exergy Losses in Heat Pump)
PublikacjaArtykuł poświęcony jest wpływowi występujących w pompie ciepła strat egzergii na jej efektywność energetyczną, a co za tym idzie koszty funkcjonowania instalacji. Autorzy prezentują tu metodologię obliczeniową, która może być zastosowana w procesach projektowania układów cieplno-przepływowych. Obliczenia zostały wykonane na podstawie typowego układu powietrznej pompy ciepła pracującej w klimacie środkowo-europejskim. Ponadto w...
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Nano-engineered diamond-based materials for supercapacitor electrodes: A review
PublikacjaOwing to the popularity of carbon-based supercapacitors, diamond has also been examined as a potential candidate with unique advantages such as a wide electrochemical potential window and stable capacitive behavior in both aqueous and non-aqueous electrolytes. Moreover, its chemical stability in harsh environments at extreme applied potential and current provides rare opportunities for designing new supercapacitors. Owing to 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....
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Ferro- and antiferro-magnetism in (Np, Pu)BC
PublikacjaTwo new transuranium metal boron carbides, NpBC and PuBC, have been synthesized. Rietveld refinements of powder XRD patterns of {Np,Pu} BC confirmed in both cases isotypism with the structure type of UBC. Temperature dependent magnetic susceptibility data reveal antiferromagnetic ordering for PuBC below T-N = 44 K, whereas ferromagnetic ordering was found for NpBC below T-C = 61 K. Heat capacity measurements prove the bulk character...
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MoS2-containing composite membranes for separation of environmental energy-relevant liquid and gas mixtures: A comprehensive review
PublikacjaMolybdenum sulfide (MoS2) materials adapted into membranes have demonstrated potential for different areas dealing with molecular separations. For instance, MoS2-based membranes have been proposed for distinct environmental applications, such as water treatment, seawater desalination, gas separation, and solvent separation. Emergently, such membranes have been ultimately investigated for energy-relevant gas separation mixtures,...
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A review on homogeneous and heterogeneous catalytic microalgal lipid extraction and transesterification for biofuel production
PublikacjaExtracting lipids from microalgal biomass presents significant potential as a cost-effective approach for clean energy generation. This can be achieved through the chemical conversion of lipids to produce fatty acid methyl esters via transesterification. The extraction mainly involves free fatty acids, phospholipids, and triglycerides, and requires less energy, making it an attractive option for satisfying the growing demand for...
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SMART AND RESILIENT CITIES – NEW CHALLENGES FOR POLISH CITIES IN TERMS OF 2020 BUILDING ENERGY EFFICIENCY AND CLIMATE CHANGE ACTION.
PublikacjaGlobal climate change action along with energy efficiency optimizations are becoming increasingly pressing principles in terms of moving towards sustainable development. As a member of EU and UN Poland is also obliged to follow restricted rules concerning energy efficiency of buildings which come to force in 2020. To meet new goals, innovative approaches - like moving towards smart and resilient cities -may be required. Through...
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Electron ionization and low energy electron attachment to molecules of biological interest
PublikacjaEthylenediaminetetraacetic acid (EDTA) and 2-amino-2-(hydroxymethyl)-1,3-propanediol (TRIS) were investigated by electron impact ionization and low energy electron attachment. Both compounds are components of biological buffers and often are used as DNA stabilizers in irradiation studies. hus it is of a great importance to understand their potential interactions with radiation. Our results revealed that at least one of them, EDTA, may...
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Electron ionization and low energy electron attachment to molecules of biological interest
PublikacjaEthylenediaminetetraacetic acid (EDTA) and 2-amino-2-(hydroxymethyl)-1,3-propanediol (TRIS) were investigated by electron impact ionization and low energy electron attachment. Both compounds are components of biological buffers and often are used as DNA stabilizers in irradiation studies. hus it is of a great importance to understand their potential interactions with radiation. Our results revealed that at least one of them, EDTA, may...
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On the correspondence between two- and three-dimensional Eshelby tensors
PublikacjaWe consider both three-dimensional (3D) and two-dimensional (2D) Eshelby tensors known also as energy–momentum tensors or chemical potential tensors, which are introduced within the nonlinear elasticity and the resultant nonlinear shell theory, respectively. We demonstrate that 2D Eshelby tensor is introduced earlier directly using 2D constitutive equations of nonlinear shells and can be derived also using the throughthe-thickness...
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Extended non-linear relations of elastic shells undergoing phase transitions
PublikacjaThe non-linear theory of elastic shells undergoing phase transitions was proposed by two first authors in J. Elast. 79, 67-86 (2004). In the present paper the theory is extended by taking into account also the elastic strain energy density of the curvilinear phase interface as well as the resultant forces and couples acting along the interface surface curve itself. All shell relations are found from the variational principle of...
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Family Tree for Aqueous Organic Redox Couples for Redox Flow Battery Electrolytes: A Conceptual Review
PublikacjaRedox flow batteries (RFBs) are an increasingly attractive option for renewable energy storage, thus providing flexibility for the supply of electrical energy. In recent years, research in this type of battery storage has been shifted from metal-ion based electrolytes to soluble organic redox-active compounds. Aqueous-based organic electrolytes are considered as more promising electrolytes to achieve “green”, safe, and low-cost...
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Hydrogen Storage in Geological Formations—The Potential of Salt Caverns
PublikacjaHydrogen-based technologies are among the most promising solutions to fulfill the ze- ro-emission scenario and ensure the energy independence of many countries. Hydrogen is considered a green energy carrier, which can be utilized in the energy, transport, and chemical sectors. However, efficient and safe large-scale hydrogen storage is still challenging. The most frequently used hydrogen storage solutions in industry, i.e., compression...
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The influence of road surface unevenness on tyre rolling resistance
PublikacjaThe geometric characteristics of road surface substantially affect the interaction between tyre and road. Depending on pavement texture wavelength, the texture chiefly affects tyre/road friction, rolling resistance, interior and exterior noise, tyre wear, and ride comfort. The article presents results of investigations on the influence of road surface unevenness on the rolling resistance of passenger car and truck tyres. The tests...
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Local buckling and initial post-buckling behaviour of channel member flange - analytical approach
PublikacjaThe local buckling and initial post-buckling behaviour of the cold-formed channel member flange is investigated. The governing nonlinear differential equation for axially compressed columns and beams undergoing pure bending is derived using the stationary total potential energy principle. The critical stress and initial post-buckling equilibrium path is determined by means of a perturbation approach. The results obtained allow...
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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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Thermal Energy Development in Magnetohydrodynamic Flow Utilizing Titanium Dioxide, Copper Oxide and Aluminum Oxide Nanoparticles: Thermal Dispersion and Heat Generating Formularization
PublikacjaThe main aim of this article heat transfer in thermal engineering deals with the production, use, transformation, and transfer of thermal energy. Engineering and industrial fields including food packaging, the production of food additives, electronic cooling, microturbines, etc. heavily rely on heat transmission. Due to its intriguing potential in industries like the production of polymers, paper, crystal glass, etc., scientists...
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Pure cross-anisotropy for geotechnical elastic potentials
PublikacjaThe pure cross-anisotropy is understood as a special scaling of strain (or stress). The scaled tensor is used as an argument in the elastic stiffness (or compliance). Such anisotropy can be overlaid on the top of any elastic stiffness, in particular on one obtained from an elastic potential with its own stress-induced anisotropy. This superposition does not violate the Second Law. The method can be also applied to other functions...
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Experimental and DFT insights into an eco-friendly photocatalytic system toward environmental remediation and hydrogen generation based on AgInS2 quantum dots embedded on Bi2WO6
PublikacjaBismuth tungstate (Bi2WO6) can work as a photocatalyst but suffers from rapid recombination of photogenerated charge carriers. Herein, density functional theory (DFT) simulations revealed that the formation of a thermodynamically stable AgInS2(112)/Bi2WO6(010) heterojunction could promote charge separation and enhance the photoactivity of Bi2WO6. To confirm these theoretical predictions, a new type of photocatalysts in the form...
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Closed-form expression for the magnetic shielding constant of the relativistic hydrogenlike atom in an arbitrary discrete energy eigenstate: Application of the Sturmian expansion of the generalized Dirac–Coulomb Green function
PublikacjaWe present analytical derivation of the closed-form expression for the dipole magnetic shielding constant of a Dirac one-electron atom being in an arbitrary discrete energy eigenstate. The external magnetic field, by which the atomic state is perturbed, is assumed to be weak, uniform, and time independent. With respect to the atomic nucleus we assume that it is pointlike, spinless, motionless, and of charge Ze. Calculations are...
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A Family of Pb-based Superconductors with Variable Cubic to Hexagonal Packing
PublikacjaWe describe three previously unreported superconductors, BaPb3, Ba0.89Sr0.11Pb3, and Ba0.5Sr0.5Pb3. These three materials, together with SrPb3, form a distinctive isoelectronic family of intermetallic superconductors based on the stacking of Pb planes, with crystal structures that display a hexagonal to cubic perovskite-like progression, as rarely seen in metals. The superconducting transition temperatures (Tc) are similar for...
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Dissociative electron attachment to benzoic acid (C7H6O2)
PublikacjaThe dissociative electron attachment (DEA) to benzoic acid (C6H5COOH) has been studied using an experimental crossed beam setup of a quadrupole mass spectrometer and a trochoidal electron monochromator. Relative partial cross sections for the DEA to produce negative ion fragments show the main channels for dissociation. The comparison of the present results with the ultraviolet photoelectron spectrum of benzoic acid [J. Meeks,...
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Electronic transition dipole moment functions of the first singlet Delta gerade and first triplet Delta ungerade states of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the first singlet Delta gerade (1sDg) and first triplet Delta ungerade (1tDu) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
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Electronic transition dipole moment functions of the second triplet Sigma ungerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the second triplet Sigma ungerade plus (2tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the second singlet Sigma ungerade plus and second triplet Sigma gerade plus states of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the second singlet Sigma ungerade plus (2sSu+) and second triplet Sigma gerade plus (2tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
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Electronic transition dipole moment functions of the third singlet Sigma gerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the third singlet Sigma gerade plus (3sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the first singlet Sigma ungerade plus and first triplet Sigma gerade plus states of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the first singlet Sigma ungerade plus (1sSu+) and first triplet Sigma gerade plus (1tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
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Electronic transition dipole moment functions of the third triplet Sigma ungerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the third triplet Sigma ungerade plus (3tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fourth triplet Sigma ungerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the fourth triplet Sigma ungerade plus (4tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fourth singlet Sigma gerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the fourth singlet Sigma gerade plus (4sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...