Search results for: NARB DIMER

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Potential energy curves of NaRb dimer
Open Research Data
open access
- M. Wiatr
- P. Jasik
- J. Sienkiewicz
- H. Stoll
- T. Kilich
This 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...
Quasirelativistic potential energy curves of NaRb dimer
Open Research Data
open access
- M. Wiatr
- P. Jasik
- T. Kilich
- J. Sienkiewicz
- H. Stoll
This 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...
Optimization of the femtosecond laser impulse for excitation and the spin-orbit-mediated dissociation in the NaRb molecule
Open Research Data
open access
High 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...
Potential energy curves of LiCs dimer
Open Research Data
open access
- T. Kilich
This 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...
Data on solutions of Hes1 system
Open Research Data
open access
- A. Bartłomiejczyk
- M. Bodnar
- G. Graff
Hes1 protein (hairy and enhancer of split 1) belongs to the helix-loop-helix (bHLH) family of transcription proteins, i.e. DNA-binding proteins in the promoter region or in another region where regulation of transcription processes occurs. The database collects data on solutions of the Hes1 systems with multiple binding sites and the dimer formation...
The rovibrational energy levels of the diatomic silver anion and neutral silver dimer
Open Research Data
open access
- P. Jasik
- J. Franz
- D. Kędziera
- T. Kilich
- J. Kozicki
- J. Sienkiewicz
- series: Spontaneous electron emission versus dissociation in internally hot silver dimer anions
The 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...
Adiabatic potential energy curves of the triplet Pi gerade states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer
Adiabatic 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...
Adiabatic potential energy curves of the singlet Pi ungerade states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer
Adiabatic 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...
Adiabatic potential energy curves of the singlet Pi and Delta gerade states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer
Adiabatic 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...
Potential energy curves of the doublet Sigma gerade plus states of the Lithium dimer cation
Open Research Data
open access
- P. Jasik
- J. Wilczyński
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer cation (Li2+)
Adiabatic 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...
Potential energy curves of the doublet Sigma ungerade plus states of the Lithium dimer cation
Open Research Data
open access
- P. Jasik
- J. Wilczyński
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer cation (Li2+)
Adiabatic 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...
Adiabatic potential energy curves of the triplet Sigma ungerade plus states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer
Adiabatic 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...
Potential energy curves of the doublet Pi and Delta gerade states of the Lithium dimer cation
Open Research Data
open access
- P. Jasik
- J. Wilczyński
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer cation (Li2+)
Adiabatic 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...
Potential energy curves of the doublet Pi and Delta ungerade states of the Lithium dimer cation
Open Research Data
open access
- P. Jasik
- J. Wilczyński
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer cation (Li2+)
Adiabatic 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...
Adiabatic potential energy curves of the singlet Sigma gerade plus states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer
Adiabatic 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...
Adiabatic potential energy curves of the singlet Sigma ungerade plus states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer
Adiabatic 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...
Adiabatic potential energy curves of the triplet Sigma gerade plus states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer
Adiabatic 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...
Adiabatic potential energy curves of the triplet Pi and Delta ungerade states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Adiabatic potential energy curves of the Lithium dimer
Adiabatic 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...
Potential energy curves and spectroscopic parameters of the diatomic silver anion and neutral silver dimer
Open Research Data
open access
- P. Jasik
- J. Franz
- D. Kędziera
- T. Kilich
- J. Kozicki
- J. Sienkiewicz
- series: Spontaneous electron emission versus dissociation in internally hot silver dimer anions
The 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...
Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
Open Research Data
open access
This data presents potential energy surfaces of Li atom interacting with LiCs dimer for the ground and first excited state. They were calculated using effective core potentials and MRCI method and include relativistic effects. The interatomic distance in the dimer is kept constant and equal to experimental value of 6.931704423 bohrs (3.6681 A). Energy...
Electronic transition dipole moment functions of the second triplet Sigma ungerade plus state of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic 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...
Electronic transition dipole moment functions of the third singlet Sigma gerade plus state of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic 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...
Electronic transition dipole moment functions of the third triplet Sigma ungerade plus state of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic 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...
Electronic transition dipole moment functions of the fourth triplet Sigma ungerade plus state of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic 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...
Electronic transition dipole moment functions of the fourth singlet Sigma gerade plus state of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic 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...
Electronic transition dipole moment functions of the second singlet Sigma gerade plus state of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic 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...
Electronic transition dipole moment functions of the fifth singlet Sigma gerade plus state of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic 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...
Electronic transition dipole moment functions of the fifth triplet Sigma ungerade plus state of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic 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...
Electronic transition dipole moment functions of the first singlet Sigma gerade plus state of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic 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...
Electronic transition dipole moment functions of the first triplet Sigma ungerade plus state of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic 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...
Non-adiabatic coupling elements between the diatomic silver anion and neutral silver dimer plus continuum electron
Open Research Data
open access
- P. Jasik
- J. Franz
- D. Kędziera
- T. Kilich
- J. Kozicki
- J. Sienkiewicz
- series: Spontaneous electron emission versus dissociation in internally hot silver dimer anions
The 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...
Potential energy curve, rovibrational energies and nuclear wave functions of 2 singlet Pi state in KLi dimer
Open Research Data
open access
- P. Jasik
- J. Kozicki
- T. Kilich
- J. Sienkiewicz
- N. Henriksen
This data sets contains potential energy curve, energy levels and nuclear wave functions of rovibrational states of KLi dimer in 2 singlet Pi electronic state. Potential energy curve (PEC) for the electronic state was calculated in the Born-Oppenheimer approximation by the means of effective core potentials and MRCI method. Nuclear wave functions and...
Electronic transition dipole moment functions of the first singlet Delta gerade and first triplet Delta ungerade states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic 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...
Electronic transition dipole moment functions of the first singlet Pi gerade and first triplet Pi gerade states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic 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...
Electronic transition dipole moment functions of the second singlet Pi gerade and second triplet Pi gerade states of the Lithium dimer
Open Research Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic 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...
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 Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic 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...
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 Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic 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...
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 Data
open access
- P. Jasik
- J. Sienkiewicz
- series: Electronic transition dipole moment functions of the Lithium dimer
Electronic 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...
Anomalous anisotropy of deuterium-grown boron-doped diamond and the role of boron-tetramers in the Mott-Insulator transition
Open Research Data
open access
- M. Sobaszek
- S. Kwon
- M. Winiarski
- B. Rutkowski
- J. Ryl
- D. Wang
- X. Li
- M. Bockrath
- W. Goddard III
We show anisotropy in the superconductivity for boron-doped diamond thin films prepared with Microwave Plasma Assisted Chemical Vapor Deposition using deuterium-rich plasma. This anomalous phase transition is linked with the emergence of boson quantum entanglement states behaving as a bosonic insulating state. Here, we show that the superconducting...
Full CI ground state potential energy curves and one-electron relativistic corrections for hydrogen molecule in various basis sets
Open Research Data
open access
- T. Kilich
This 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...
The spontaneous electron emission and rotational predissociation lifetimes of the diatomic silver anion
Open Research Data
open access
- P. Jasik
- J. Franz
- D. Kędziera
- T. Kilich
- J. Kozicki
- J. Sienkiewicz
- series: Spontaneous electron emission versus dissociation in internally hot silver dimer anions
The 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...
Chromium Cluster Luminescence: Advancing Near‐Infrared Light‐Emitting Diode Design for Next‐Generation Broadband Compact Light Sources
Open Research Data
open access
In modern technology devices, an energy-saving miniature near-infrared (NIR) light source plays a critical role in non-destructive, non-invasive sensing applications and further advancement of technology. This dataset reports the broadband NIR luminescence of Cr3+ clusters for designing phosphor-converted NIR light-emitting diodes as an alternative...
Autocorrelation function for the chosen effective potential of the diatomic silver anion
Open Research Data
open access
- P. Jasik
- J. Franz
- D. Kędziera
- T. Kilich
- J. Kozicki
- J. Sienkiewicz
- series: Spontaneous electron emission versus dissociation in internally hot silver dimer anions
The 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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