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Search results for: ION-MOLECULE COLLISIONS
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Spin-Orbit Coupling Matrix Elements in the KRb Molecule
Open Research DataThe allowed 190 spin-orbit coupling (SOC) matrix elements have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. These SOCs are needed for investigations of areas connected with classical spectroscopy, deperturbation analysis of the observed spectra, atom-molecule and molecule-molecule...
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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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Transition dipole moment functions of the KRb molecule
Open Research DataElectronic transition dipole moment functions (TDMF) have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. TDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the transition dipole moments...
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Permanent dipole moment functions of the KRb molecule
Open Research DataElectronic permanent dipole moment functions (PDMF) have been calculated for the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states of the KRb molecule. PDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the permanent dipole moments have been...
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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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Cycling performances of the V2O5 nanorods as cathode material in Li-ion batteries
Open Research DataThe DataSet contains the next one hundred galvanostatic charge/discharge curves of the V2O5 nanorods obtained by the sol-gel method. The battery tests of the samples were performed using the Atlas-Sollich 0961 (Atlas-Sollich, Poland) with C/5 and 2C current densities in the voltage range between 2.0 V and 4.0 V vs. Li/Li+. Here 1C is 294 mAh g-1. The...
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Cycling performances of the V2O5 nanocrystals as cathode material in Li-ion batteries
Open Research DataThe DataSet contains the next one hundred galvanostatic charge/discharge curves of the V2O5 nanocrystals obtained by the sol-gel method. The battery tests of the samples were performed using the Atlas-Sollich 0961 (Atlas-Sollich, Poland) with C/5 and 2C current densities in the voltage range between 2.0 V and 4.0 V vs. Li/Li+. Here 1C is 294 mAh g-1. ...
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Cycling performances of the V2O5 nanostructures as cathode material in Na-ion batteries
Open Research DataThe DataSet contains the next one hundred galvanostatic charge/discharge curves of the V2O5 nanostructures with different morphology obtained by the sol-gel method. The battery tests of the samples were performed using the Atlas-Sollich 0961 (Atlas-Sollich, Poland) with C/5 current densities in the voltage range between 2.0 V and 4.0 V vs. Li/Li+. Here...
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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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Cyclic voltammetry curves of the V2O5 nanorods (Na-ion batteries)
Open Research DataThe DataSet contains the next thirty cycles voltammetry curves for the V2O5 nanorods obtained by the sol-gel method. The cyclic voltammetry was measured using the AUTOLAB 302N potentiostat-galvanostat. The measurements were carried out in a voltage range of 2 V to 4 V vs. Na/Na+ at a scan rate of 1 mV/s. As an electrolyte 1M NaPF6 was applied.
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Cyclic voltammetry curves of the V2O5 nanorods (Li-ion batteries)
Open Research DataThe DataSet contains the next thirty cycles voltammetry curves for the V2O5 nanocrystals obtained by the sol-gel method. The cyclic voltammetry was measured using the AUTOLAB 302N potentiostat-galvanostat. The measurements were carried out in a voltage range of 2 V to 4 V vs. Li/Li+ at a scan rate of 1 mV/s. The results show that in the subsequent cycles,...
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Cyclic voltammetry curves of the V2O5 nanocrystals (Na-ion batteries)
Open Research DataThe DataSet contains the next thirty cycles voltammetry curves for the V2O5 nanocrystals obtained by the sol-gel method. The cyclic voltammetry was measured using the AUTOLAB 302N potentiostat-galvanostat. The measurements were carried out in a voltage range of 2 V to 4 V vs. Na/Na+ at a scan rate of 1 mV/s. As an electrolyte 1M NaPF6 was applied.
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Cyclic voltammetry curves of the V2O5 nanocrystals (Li-ion batteries)
Open Research DataThe DataSet contains the next thirty cycles voltammetry curves for the V2O5 nanocrystals obtained by the sol-gel method. The cyclic voltammetry was measured using the AUTOLAB 302N potentiostat-galvanostat. The measurements were carried out in a voltage range of 2 V to 4 V vs. Li/Li+ at a scan rate of 1 mV/s. The results show that in the subsequent cycles,...
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SEM micrographs of V2O5 nanorods as cathode material in Li-ion batteries
Open Research DataThe DataSet contains the scanning electron microscopy (SEM) micrographs of V2O5 nanorods as cathode materials before and after the galvanostatic charge/discharge curves.
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Rate performance of the V2O5 nanocrystals as cathode material in Li-ion batteries
Open Research DataThe DataSet contains the galvanostatic charge/discharge curves of the V2O5 nanocrystals obtained by the sol-gel method. The battery tests of the samples were performed using the Atlas-Sollich 0961 (Atlas-Sollich, Poland) with different current densities in the voltage range between 2.0 V and 4.0 V vs. Li/Li+. Here 1C is 294 mAh g-1.
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SEM micrographs of V2O5 nanocrystals as cathode material in Li-ion batteries
Open Research DataThe DataSet contains the scanning electron microscopy (SEM) micrographs of V2O5 nanocrystals as cathode materials before and after the galvanostatic charge/discharge curves.
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Rate performance of the V2O5 nanorods as cathode material in Li-ion batteries
Open Research DataThe DataSet contains the galvanostatic charge/discharge curves of the V2O5 nanorods obtained by the sol-gel method. The battery tests of the samples were performed using the Atlas-Sollich 0961 (Atlas-Sollich, Poland) with different current densities in the voltage range between 2.0 V and 4.0 V vs. Li/Li+. Here 1C is 294 mAh g-1.
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Rate performance of (NH4)2V10O25·8H2O as cathode material in Li-ion batteries
Open Research DataThe DataSet contains the galvanostatic charge/discharge curves of the ammonium vanadate nanostructures obtained by the hydrothermal method under an initial pressure of 50 bar ((NH4)2V10O25·8H2O). The battery tests of the samples were performed using the ATLAS 0961 MBI multichannel battery testing system with different current densities in the voltage...
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Rate performance of mixture (NH4)2V6O16 and (NH4)2V10O25·8H2O as cathode material in Li-ion batteries
Open Research DataThe DataSet contains the galvanostatic charge/discharge curves of the ammonium vanadate nanostructures obtained by the hydrothermal method without initial pressure (mixture (NH4)2V6O16 and (NH4)2V10O25·8H2O). The battery tests of the samples were performed using the ATLAS 0961 MBI multichannel battery testing system with different current densities...
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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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ThreSpect a program for the determination of the Appearance Energies
Open Research DataDataset presents the “ThreSpect” computer program dedicated to simulating threshold energies of neutral and ionized products generated in the collisions of photons or charged particles with atoms and molecules.
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Data on hydrogen migration in cation-induced dissociation of furan molecules
Open Research DataThe data include furan luminescence spectra obtained in collisions with H3+ and C+ cations and theoretical spectra of OH and CH radicals published in [1].
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Raman data of based on BDD, Mn-BDD, Mn-BDD(AN) electrodes
Open Research DataRaman spectra of samples : ion implanted BDD (Mn-BDD) films; prepared by high dose (1015-1017 ions/cm2) Mn ion implantation and post-annealing treatment.
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Depth profile of the gold-silver bimetallic structures
Open Research DataSilver and gold bimetallic layers were deposited on a silicon substrate by magnetron sputtering method. Both, Au and Ag layers had 3 nm of thickness. That prepared nanostructures were measured by XPS method. To obtain a depth profile of chemical composition, an Argon ion (Ar+) gun was used for etching surface of sample. Each cycle of etching takes 30...
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Depth profile of the chemical composition of the Au-Ag multilayers
Open Research DataSilver and gold multilayers were deposited on a silicon substrate by magnetron sputtering method. Both type, Au and Ag thin films had 2 nm of thickness. Totally structure had thickness of 6 nm (Au-Ag-Au). That prepared multilayers were measured by XPS method. To obtain a depth profile of chemical composition, an Argon ion (Ar+) gun was used for etching...
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Simulations of wave propagation and attenuation in fields of colliding ice floes
Open Research DataThis dataset contains results of numerical smulations of sea ice-wave interactions, corresponding to laboratory experiments conducted at the Large Ice Model Basin (LIMB) at the Hamburg Ship Model Basin (HSVA) as part of the LS-WICE ("Loads on Structure and Waves in Ice"; https://zenodo.org/record/1067170#.XrLt_dhpxhE) project. THe simulations were conducted...
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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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Depth XPS profile of Fe-S layers on a titanium substrate
Open Research DataDepth XPS profile of Fe-S layers on a titanium substrate was measured. Material was etched by Argon ion gun and measured by XPS method. For each sample, three times per 10 minutes each was sputtered.
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Depth XPS profile of vanadium pentoxide
Open Research DataVanadium pentoxide sample was manufactured by sol-gel method and deposited on a substrate by spin coating technique. To determine depth profile of chemical composition of thin film, etching by Argon ion gun was used. Thin film was etched three times. Chemical composition was measured by XPS method.
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The luminescence study of SrAl11.88−xGaxO19:0.12Cr3+ coumpounds.
Open Research DataPortable near-infrared (NIR) light sources are in high demand for applications in spectroscopy, night vision, bioimaging, and many others. Typical phosphor designs feature isolated Cr3+ ion centers, and it is challenging to design broadband NIR phosphors based on Cr3+–Cr3+ pairs. Here, we explore the solid-solution series SrAl11.88–xGaxO19:0.12Cr3+...
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Interactions of PDA tetramers with the Au surfaces
Open Research DataThis dataset contains electrostatic difference potential (EDP) maps, density of states (DOS) spectra, and adsorption geometries of cyclic tetramers on the Au surface. The real polydopamine was modelled either as the cyclic tetramers in the oxidised (indolequinone, IQ) and reduced (dihydroxyindole, DHI) chemistries with all units being the same - either...
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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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Valorisation of bioplastics synthesised by liquefaction of celluloseusing hetero- and homogeneous catalysts
Open Research DataThe purpose of the present study was to test the effectiveness of a heterogeneous catalyst such as Nafion ion-exchange resin on the cellulose liquefaction process. The results obtained were compared with the bio-polyols obtained in a conventional way, using a homogeneous catalyst (sulfuric acid (VI)). Depending on the catalyst used and the temperature...
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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
Open Research DataElectronic 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
Open Research DataElectronic 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
Open Research DataElectronic 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
Open Research DataElectronic 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
Open Research DataElectronic 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
Open Research DataElectronic 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
Open Research DataElectronic 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
Open Research DataElectronic 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...
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Electronic transition dipole moment functions of the first singlet Pi gerade and first triplet Pi gerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Pi gerade (1sPg) and first triplet Pi gerade (1tPg) 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 singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second singlet Sigma gerade plus (2sSg+) 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 fifth singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fifth singlet Sigma gerade plus (5sSg+) 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 third singlet Sigma ungerade plus and third triplet Sigma gerade plus states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the third singlet Sigma ungerade plus (3sSu+) and third triplet Sigma gerade plus (3tSg+) 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 second singlet Pi gerade and second triplet Pi gerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second singlet Pi gerade (2sPg) and second triplet Pi gerade (2tPg) 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 fifth triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fifth triplet Sigma ungerade plus (5tSu+) 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 gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Sigma gerade plus (1sSg+) 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 triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first triplet Sigma ungerade plus (1tSu+) 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...