Dane badawcze
Filtry
wszystkich: 877
Katalog Danych Badawczych
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The rovibrational energy levels of the diatomic silver anion and neutral silver dimer
Dane BadawczeThe 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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THERMION-C2S_0301 Phase transition in Cu1.96Se
Dane BadawczeInvestigation of a phase transition in Cu1.96Se was investigated. The data contains results of thermal analysis (DSC) and thermoelectric properties measurements. These measurements were performed with different heating and cooling rates. Structure and elemental composition were also analysed. The data shows the influence of the kinetics of the transition...
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X-ray Photoelectron Spectroscopy studies of laser-induced titania nanotubes
Dane BadawczeThis dataset contains the results of high-resolution XPS studies obtained during the formation of the hollow nanopillar arrays through the laser-induced transformation of titania nanotubes.
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The BDD electrodes wettability modification by anodic polarization treatment
Dane BadawczeThe dataset contains the raw images, photographs obtained for the contact angle measurement at the surface of the boron-doped diamond (BDD) electrode. The measurements were carried out on after potentiodynamic polarization procedure, at various anodic polarization scan range (no polarization - HTBDD; 1.0 V; 1.4 V; 1.9 V; 2.5 V vs Ag|AgCl, scan rate...
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SEM micrographs of the austenitic stainless steel corrosion in asphalt fumes
Dane BadawczeThe dataset contains the scanning electron microscopy (SEM) studies of the austenitic stainless steels: AISI 304, AISI 316, AISI 321 and duplex stainless steel AISI 2205. The samples were polished and exposed to the installation carrying asphalt fumes at elevated temperatures (approx. ~210-240 Celsius). The exposition duration was three months. Some...
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Dataset of non-isomorphic graphs being coloring types (K3-e,Km-e;n), 2<m<8, 1<n<R(K3-e,Km-e)
Dane BadawczeFor K3-e and Km-e graphs, the type coloring (K3-e,Km-e;n) is such an edge coloring of the full Kn graph, which does not have the K3-e subgraph in the first color (no edge in the graph) or the Km-e subgraph in the second color (exists edge in the graph). Km-e means the full Km graph with one edge removed.The Ramsey number R(K3-e,Km-e) is the smallest...
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Dataset of non-isomorphic graphs being coloring types (K6-e,Km-e;n), 2<m<5, 1<n<R(K6-e,Km-e)
Dane BadawczeFor K6-e and Km-e graphs, the type coloring (K6-e,Km-e;n) is such an edge coloring of the full Kn graph, which does not have the K6-e subgraph in the first color (no edge in the graph) or the Km-e subgraph in the second color (exists edge in the graph). Km-e means the full Km graph with one edge removed. The Ramsey number R(K6-e,Km-e) is the smallest...
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Dataset of non-isomorphic graphs being coloring types (K5-e,Km-e;n), 2<m<5, 1<n<R(K5-e,Km-e)
Dane BadawczeFor K5-e and Km-e graphs, the type coloring (K5-e,Km-e;n) is such an edge coloring of the full Kn graph, which does not have the K5-e subgraph in the first color (no edge in the graph) or the Km-e subgraph in the second color (exists edge in the graph). Km-e means the full Km graph with one edge removed.The Ramsey number R(K5-e,Km-e) is the smallest...
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Dataset of non-isomorphic graphs being coloring types (K4-e,Km-e;n), 2<m<7, 1<n<R(K4-e,Km-e)
Dane BadawczeFor K4-e and Km-e graphs, the type coloring (K4-e,Km-e;n) is such an edge coloring of the full Kn graph, which does not have the K4-e subgraph in the first color (no edge in the graph) or the Km-e subgraph in the second color (exists edge in the graph). Km-e means the full Km graph with one edge removed.The Ramsey number R(K4-e,Km-e) is the smallest...
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Quasirelativistic potential energy curves of NaRb dimer
Dane BadawczeThis 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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The database of odd algebraic periods for quasi-unipotent self-maps of a space having the same homology group as the connected sum of g tori
Dane BadawczeThe dataset consists of 20 files indexed by numbers g=1,...,20. Each file provides sets of odd algebraic periods for all quasi-unipotent self-maps of a space having the same homology groups as the connected sum of g tori. Let us remark that each data set covers all algebraical restrictions that come from zeta functions for the sets of minimal Lefschetz...
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Molecular geometry of hexachlorobenzene
Dane BadawczePresented data shows molecular geometry of the ground singlet state of hexachlorobenzene and hexachlorobenzene with potassium atom in 10 angstrom distance. The geometry was obtained via MP2 and CCSD calculations using balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
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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
Dane BadawczeElectronic 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 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 second singlet Pi gerade and second triplet Pi gerade states of the Lithium dimer
Dane BadawczeElectronic 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 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 first singlet Pi gerade and first triplet Pi gerade states of the Lithium dimer
Dane BadawczeElectronic 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 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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Database of the minimal sets of Lefschetz periods for Morse-Smale diffeomorphisms of a connected sum of g tori
Dane BadawczeMorse–Smale diffeomorphisms, structurally stable and having relatively simple dynamics, constitute an important subclass of diffeomorphisms that have been carefully studied during past decades. For a given Morse–Smale diffeomorphism one can consider “Minimal set of Lefschetz periods”, which provides the information about the set of periodic points of...
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Potential energy curves of the doublet Pi and Delta ungerade states of the Lithium dimer cation
Dane BadawczeAdiabatic 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 of the doublet Pi and Delta gerade states of the Lithium dimer cation
Dane BadawczeAdiabatic 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 Sigma ungerade plus states of the Lithium dimer cation
Dane BadawczeAdiabatic 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 Sigma gerade plus states of the Lithium dimer cation
Dane BadawczeAdiabatic 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 LiCs dimer
Dane BadawczeThis 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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Molecular geometry of phenylboronic acid
Dane BadawczeData presents molecular geometry of the ground singlet state of phenylboronic acid. The geometry was obtained via DFT calculations using Becke–Lee–Yang–Parr density functional (B3LYP) with the balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
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Full CI ground state potential energy curves and one-electron relativistic corrections for hydrogen molecule in various basis sets
Dane BadawczeThis 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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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 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 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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Minimal number of periodic points with the periods less or equal to r in the smooth homotopy class of simply-connected manifolds of dimension 8 and homology groups with the sum of ranks less or equal to 10
Dane BadawczeAn important problem in periodic point theory is minimization of the number of periodic points with periods <= r in a given class of self-maps of a space. A closed smooth and simply-connected manifolds of dimension 8 and its self-maps f with periodic sequence of Lefschetz numbers are considered. The topological invariant Jr[f] is equal to the minimal...
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Database of the convergence analysis results of the nonstandard approximation of the generalized Burgers–Huxley equation for the solution bounded within [0, γ^(1/p)].
Dane BadawczePresented dataset is a result of the convergence analysis of the Mickens-type, nonlinear, finite-difference discretization of a generalized Burgers–Huxley partial differential equation. The generalized Burgers–Huxley equation is a diffusive partial differential equation with nonlinear advection and diffusion. The boundary problem for this equation possesses...
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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...
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Electronic transition dipole moment functions of the second singlet Sigma gerade plus state of the Lithium dimer
Dane BadawczeElectronic 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
Dane BadawczeElectronic 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 fifth triplet Sigma ungerade plus state of the Lithium dimer
Dane BadawczeElectronic 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
Dane BadawczeElectronic 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
Dane BadawczeElectronic 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...
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Adiabatic potential energy curves of the singlet Pi and Delta gerade states of the Lithium dimer
Dane BadawczeAdiabatic 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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Minimal number of periodic points with the periods less or equal to r in the smooth homotopy class of simply-connected manifolds of dimension 6 and homology groups with the sum of ranks less or equal to10
Dane BadawczeAn important problem in periodic point theory is minimization of the number of periodic points with periods <= r in a given class of self-maps of a space. A closed smooth and simply-connected manifolds of dimension 6 and its self-maps f with periodic sequence of Lefschetz numbers are considered. The topological invariant Jr[f] is equal to the minimal...
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Adiabatic potential energy curves of the triplet Sigma ungerade plus states of the Lithium dimer
Dane BadawczeAdiabatic 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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Minimal number of periodic points with the periods less or equal to r in the smooth homotopy class of simply-connected manifolds of dimension 5 and homology groups with the sum of ranks less or equal to10
Dane BadawczeAn important problem in periodic point theory is minimization of the number of periodic points with periods <= r in a given class of self-maps of a space. A closed smooth and simply-connected manifolds of dimension 5 and its self-maps f with periodic sequence of Lefschetz numbers are considered. The topological invariant Jr[f] is equal to the minimal...
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Adiabatic potential energy curves of the triplet Pi gerade states of the Lithium dimer
Dane BadawczeAdiabatic 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 Sigma gerade plus states of the Lithium dimer
Dane BadawczeAdiabatic 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
Dane BadawczeAdiabatic 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
Dane BadawczeAdiabatic 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
Dane BadawczeAdiabatic 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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Minimal number of periodic points with the periods less or equal to r in the smooth homotopy class of simply-connected manifolds of dimension 7 and homology groups with the sum of ranks less or equal to10
Dane BadawczeAn important problem in periodic point theory is minimization of the number of periodic points with periods <= r in a given class of self-maps of a space. A closed smooth and simply-connected manifolds of dimension 7 and its self-maps f with periodic sequence of Lefschetz numbers are considered. The topological invariant Jr[f] is equal to the minimal...
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Adiabatic potential energy curves of the singlet Pi ungerade states of the Lithium dimer
Dane BadawczeAdiabatic 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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Minimal number of periodic points with the periods less or equal to r in the smooth homotopy class of simply-connected manifolds of dimension 4 and homology groups with the sum of ranks less or equal to10
Dane BadawczeAn important problem in periodic point theory is minimization of the number of periodic points with periods <= r in a given class of self-maps of a space. A closed smooth and simply-connected manifolds of dimension 4 and its self-maps f with periodic sequence of Lefschetz numbers are considered. The topological invariant Jr[f] is equal to the minimal...