cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.1012129.v1
title: Equilibrium binding energies (eV) and equilibrium positions (Å) for valence states and Rydberg states for which experimental data is available

description: <b>Table 2.</b> Equilibrium binding energies (eV) and equilibrium positions (Å) for valence states and Rydberg states for which experimental data is available. A comparison with spectroscopic data is given when available, all values are from Huber and Herzberg (1979) unless otherwise specified. A comparison is also given with Hochlaf <em>et al</em> (2010b) (in-line entry) and Guberman (2012) (entry below in-line). <strong>Abstract</strong> Potential energy curves for electronically excited states of molecular nitrogen are calculated using three different <em>ab initio</em> procedures. The most comprehensive of these involves the use of scattering calculations, performed at negative energy using the UK molecular <em>R</em>-matrix method. Such calculations are used to characterize all the Rydberg states of N<sub>2</sub> with <em>n</em> ≤ 6 and ℓ ≤ 4 as well as many higher states including some Rydberg states associated with the first excited A <sup>2</sup>Π<sub>u</sub> state of N_2^+. Many of these states are previously unknown. The calculations are performed at a dense grid of internuclear separations allowing the many avoided crossings present in the system to be mapped out in detail. Extensive comparisons are made with the previously available data for excited states of N<sub>2</sub>.
DOI: 10.6084/m9.figshare.1012130.v1
title: Equilibrium binding energies (eV), equilibrium positions (Å) and quantum defects for Rydberg states of m ^1Sigma and m ^1Pi symmetry

description: <b>Table 3.</b> Equilibrium binding energies (eV), equilibrium positions (Å) and quantum defects for Rydberg states of \rm ^1\Sigma and \rm ^1\Pi symmetry. Experimental quantum defects are from Lofthus and Krupenie (1977). <strong>Abstract</strong> Potential energy curves for electronically excited states of molecular nitrogen are calculated using three different <em>ab initio</em> procedures. The most comprehensive of these involves the use of scattering calculations, performed at negative energy using the UK molecular <em>R</em>-matrix method. Such calculations are used to characterize all the Rydberg states of N<sub>2</sub> with <em>n</em> ≤ 6 and ℓ ≤ 4 as well as many higher states including some Rydberg states associated with the first excited A <sup>2</sup>Π<sub>u</sub> state of N_2^+. Many of these states are previously unknown. The calculations are performed at a dense grid of internuclear separations allowing the many avoided crossings present in the system to be mapped out in detail. Extensive comparisons are made with the previously available data for excited states of N<sub>2</sub>.
DOI: 10.6084/m9.figshare.1012111
title: Transition probabilities for forbidden lines within the 4f<sup>2</sup> ground-state configuration of Pr IV

description: <b>Table 6.</b> Transition probabilities for forbidden lines within the 4f<sup>2</sup> ground-state configuration of Pr IV. <strong>Abstract</strong> Transition probabilities and oscillator strengths for electric dipole radiation in triply ionized praseodymium are reported for the first time in this paper. They were computed using a semi-empirical relativistic Hartree–Fock approach including core-polarization effects. Due to the lack of experimental data in the Pr IV spectrum, the accuracy of our results is estimated and discussed on the basis of comparisons between calculations performed with a similar physical model and laboratory measurements previously published for the isoelectronic ion Ce<sup>2+</sup>. In view of their great interest in optical materials and nanophotonics, radiative rates for forbidden lines within the 4f<sup>2</sup> ground-state configuration of Pr<sup>3+</sup> were also calculated in our work.
DOI: 10.6084/m9.figshare.1012110
title: Computed oscillator strengths and transition probabilities in Pr IV

description: <b>Table 5.</b> Computed oscillator strengths and transition probabilities in Pr IV. <strong>Abstract</strong> Transition probabilities and oscillator strengths for electric dipole radiation in triply ionized praseodymium are reported for the first time in this paper. They were computed using a semi-empirical relativistic Hartree–Fock approach including core-polarization effects. Due to the lack of experimental data in the Pr IV spectrum, the accuracy of our results is estimated and discussed on the basis of comparisons between calculations performed with a similar physical model and laboratory measurements previously published for the isoelectronic ion Ce<sup>2+</sup>. In view of their great interest in optical materials and nanophotonics, radiative rates for forbidden lines within the 4f<sup>2</sup> ground-state configuration of Pr<sup>3+</sup> were also calculated in our work.
DOI: 10.6084/m9.figshare.1012108
title: Experimental and calculated even-parity energy levels in Pr IV

description: <b>Table 3.</b> Experimental and calculated even-parity energy levels in Pr IV. <strong>Abstract</strong> Transition probabilities and oscillator strengths for electric dipole radiation in triply ionized praseodymium are reported for the first time in this paper. They were computed using a semi-empirical relativistic Hartree–Fock approach including core-polarization effects. Due to the lack of experimental data in the Pr IV spectrum, the accuracy of our results is estimated and discussed on the basis of comparisons between calculations performed with a similar physical model and laboratory measurements previously published for the isoelectronic ion Ce<sup>2+</sup>. In view of their great interest in optical materials and nanophotonics, radiative rates for forbidden lines within the 4f<sup>2</sup> ground-state configuration of Pr<sup>3+</sup> were also calculated in our work.
DOI: 10.6084/m9.figshare.1012109
title: Experimental and calculated odd-parity energy levels in Pr IV

description: <b>Table 4.</b> Experimental and calculated odd-parity energy levels in Pr IV. <strong>Abstract</strong> Transition probabilities and oscillator strengths for electric dipole radiation in triply ionized praseodymium are reported for the first time in this paper. They were computed using a semi-empirical relativistic Hartree–Fock approach including core-polarization effects. Due to the lack of experimental data in the Pr IV spectrum, the accuracy of our results is estimated and discussed on the basis of comparisons between calculations performed with a similar physical model and laboratory measurements previously published for the isoelectronic ion Ce<sup>2+</sup>. In view of their great interest in optical materials and nanophotonics, radiative rates for forbidden lines within the 4f<sup>2</sup> ground-state configuration of Pr<sup>3+</sup> were also calculated in our work.
DOI: 10.6084/m9.figshare.1012110.v1
title: Computed oscillator strengths and transition probabilities in Pr IV

description: <b>Table 5.</b> Computed oscillator strengths and transition probabilities in Pr IV. <strong>Abstract</strong> Transition probabilities and oscillator strengths for electric dipole radiation in triply ionized praseodymium are reported for the first time in this paper. They were computed using a semi-empirical relativistic Hartree–Fock approach including core-polarization effects. Due to the lack of experimental data in the Pr IV spectrum, the accuracy of our results is estimated and discussed on the basis of comparisons between calculations performed with a similar physical model and laboratory measurements previously published for the isoelectronic ion Ce<sup>2+</sup>. In view of their great interest in optical materials and nanophotonics, radiative rates for forbidden lines within the 4f<sup>2</sup> ground-state configuration of Pr<sup>3+</sup> were also calculated in our work.
DOI: 10.6084/m9.figshare.1012111.v1
title: Transition probabilities for forbidden lines within the 4f<sup>2</sup> ground-state configuration of Pr IV

description: <b>Table 6.</b> Transition probabilities for forbidden lines within the 4f<sup>2</sup> ground-state configuration of Pr IV. <strong>Abstract</strong> Transition probabilities and oscillator strengths for electric dipole radiation in triply ionized praseodymium are reported for the first time in this paper. They were computed using a semi-empirical relativistic Hartree–Fock approach including core-polarization effects. Due to the lack of experimental data in the Pr IV spectrum, the accuracy of our results is estimated and discussed on the basis of comparisons between calculations performed with a similar physical model and laboratory measurements previously published for the isoelectronic ion Ce<sup>2+</sup>. In view of their great interest in optical materials and nanophotonics, radiative rates for forbidden lines within the 4f<sup>2</sup> ground-state configuration of Pr<sup>3+</sup> were also calculated in our work.
DOI: 10.6084/m9.figshare.1012106
title: Adopted radial parameters (in cm<sup>−1</sup>) for even-parity configurations of Pr IV

description: <b>Table 1.</b> Adopted radial parameters (in cm<sup>−1</sup>) for even-parity configurations of Pr IV. <strong>Abstract</strong> Transition probabilities and oscillator strengths for electric dipole radiation in triply ionized praseodymium are reported for the first time in this paper. They were computed using a semi-empirical relativistic Hartree–Fock approach including core-polarization effects. Due to the lack of experimental data in the Pr IV spectrum, the accuracy of our results is estimated and discussed on the basis of comparisons between calculations performed with a similar physical model and laboratory measurements previously published for the isoelectronic ion Ce<sup>2+</sup>. In view of their great interest in optical materials and nanophotonics, radiative rates for forbidden lines within the 4f<sup>2</sup> ground-state configuration of Pr<sup>3+</sup> were also calculated in our work.
DOI: 10.6084/m9.figshare.1012108.v1
title: Experimental and calculated even-parity energy levels in Pr IV

description: <b>Table 3.</b> Experimental and calculated even-parity energy levels in Pr IV. <strong>Abstract</strong> Transition probabilities and oscillator strengths for electric dipole radiation in triply ionized praseodymium are reported for the first time in this paper. They were computed using a semi-empirical relativistic Hartree–Fock approach including core-polarization effects. Due to the lack of experimental data in the Pr IV spectrum, the accuracy of our results is estimated and discussed on the basis of comparisons between calculations performed with a similar physical model and laboratory measurements previously published for the isoelectronic ion Ce<sup>2+</sup>. In view of their great interest in optical materials and nanophotonics, radiative rates for forbidden lines within the 4f<sup>2</sup> ground-state configuration of Pr<sup>3+</sup> were also calculated in our work.
DOI: 10.6084/m9.figshare.1012107
title: Adopted radial parameters (in cm<sup>−1</sup>) for odd-parity configurations of Pr IV

description: <b>Table 2.</b> Adopted radial parameters (in cm<sup>−1</sup>) for odd-parity configurations of Pr IV. <strong>Abstract</strong> Transition probabilities and oscillator strengths for electric dipole radiation in triply ionized praseodymium are reported for the first time in this paper. They were computed using a semi-empirical relativistic Hartree–Fock approach including core-polarization effects. Due to the lack of experimental data in the Pr IV spectrum, the accuracy of our results is estimated and discussed on the basis of comparisons between calculations performed with a similar physical model and laboratory measurements previously published for the isoelectronic ion Ce<sup>2+</sup>. In view of their great interest in optical materials and nanophotonics, radiative rates for forbidden lines within the 4f<sup>2</sup> ground-state configuration of Pr<sup>3+</sup> were also calculated in our work.
DOI: 10.6084/m9.figshare.1012107.v1
title: Adopted radial parameters (in cm<sup>−1</sup>) for odd-parity configurations of Pr IV

description: <b>Table 2.</b> Adopted radial parameters (in cm<sup>−1</sup>) for odd-parity configurations of Pr IV. <strong>Abstract</strong> Transition probabilities and oscillator strengths for electric dipole radiation in triply ionized praseodymium are reported for the first time in this paper. They were computed using a semi-empirical relativistic Hartree–Fock approach including core-polarization effects. Due to the lack of experimental data in the Pr IV spectrum, the accuracy of our results is estimated and discussed on the basis of comparisons between calculations performed with a similar physical model and laboratory measurements previously published for the isoelectronic ion Ce<sup>2+</sup>. In view of their great interest in optical materials and nanophotonics, radiative rates for forbidden lines within the 4f<sup>2</sup> ground-state configuration of Pr<sup>3+</sup> were also calculated in our work.
DOI: 10.6084/m9.figshare.1012109.v1
title: Experimental and calculated odd-parity energy levels in Pr IV

description: <b>Table 4.</b> Experimental and calculated odd-parity energy levels in Pr IV. <strong>Abstract</strong> Transition probabilities and oscillator strengths for electric dipole radiation in triply ionized praseodymium are reported for the first time in this paper. They were computed using a semi-empirical relativistic Hartree–Fock approach including core-polarization effects. Due to the lack of experimental data in the Pr IV spectrum, the accuracy of our results is estimated and discussed on the basis of comparisons between calculations performed with a similar physical model and laboratory measurements previously published for the isoelectronic ion Ce<sup>2+</sup>. In view of their great interest in optical materials and nanophotonics, radiative rates for forbidden lines within the 4f<sup>2</sup> ground-state configuration of Pr<sup>3+</sup> were also calculated in our work.
DOI: 10.6084/m9.figshare.1012103
title: Energy levels (in Ry) of the target states of Ne<sup>3 +</sup> and comparison with available NIST data [37]

description: <b>Table 1.</b> Energy levels (in Ry) of the target states of Ne<sup>3 +</sup> and comparison with available NIST data [37]. The values with superscript '*' are deduced from the experimental results of the x-ray emission spectrum [38]. <strong>Abstract</strong> A close-coupling calculation is performed for the photoionization cross section of the high-lying core-excited state 1s2s<sup>2</sup>2p<sup>5</sup> <sup>1</sup>P<sup>o</sup> of Ne<sup>2 +</sup> in the energy region of the double <em>K</em>-vacancy resonance 1s<sup>0</sup>2s<sup>2</sup>2p<sup>6</sup> <sup>1</sup>S. The calculation is carried out by using the <em>R</em>-matrix method in the <em>LS</em>-coupling scheme, which includes 27 target states and extensive configuration interaction. The <em>KK</em>-<em>KL</em> x-ray energy, rate and autoionization width of the double <em>K</em>-vacancy state, together with <em>KK</em>-<em>KLL</em> Auger energies and branching ratios of the main channels, are obtained from the cross sections and the contributions of these channels. The calculated resonance energy and x-ray rate are in good agreement with the existing experimental and theoretical results. For the Auger width, our result agrees well with the available experimental result and it is very close to the average of other theoretical data, which shows considerable differences with each other. The Auger energy of the predominate channel <em>KK</em>-<em>KL</em><sub>23</sub><em>L</em><sub>23</sub> <sup>2</sup>D is in rather good agreement with recent experiments on the Auger spectra. Our branching ratios for the channels <em>KK</em>-<em>KL</em><sub>23</sub><em>L</em><sub>23</sub> <sup>2</sup>D and <em>KK</em>-<em>KL</em><sub>23</sub><em>L</em><sub>23</sub> <sup>2</sup>S are larger than the results obtained by the multi-configuration Dirac–Fock method by ~20% on average, which may be due to the coupling of the continuum channels.
DOI: 10.6084/m9.figshare.1012104
title: K^h_alpha x-ray energy <em>E<sub>r</sub></em> (Ry), rate <em>A<sub>ji</sub></em> (10<sup>13</sup> s<sup>−1</sup>) and autoionization width Γ<sub><em>a</em></sub> (eV) of the double <em>K</em>-vacancy state 1s<sup>0</sup>2s<sup>2</sup>2p<sup>6</sup> <sup>1</sup>S

description: <b>Table 2.</b> K^h_\alpha x-ray energy <em>E<sub>r</sub></em> (Ry), rate <em>A<sub>ji</sub></em> (10<sup>13</sup> s<sup>−1</sup>) and autoionization width Γ<sub><em>a</em></sub> (eV) of the double <em>K</em>-vacancy state 1s<sup>0</sup>2s<sup>2</sup>2p<sup>6</sup> <sup>1</sup>S. Available experimental and theoretical data are given for comparison. <strong>Abstract</strong> A close-coupling calculation is performed for the photoionization cross section of the high-lying core-excited state 1s2s<sup>2</sup>2p<sup>5</sup> <sup>1</sup>P<sup>o</sup> of Ne<sup>2 +</sup> in the energy region of the double <em>K</em>-vacancy resonance 1s<sup>0</sup>2s<sup>2</sup>2p<sup>6</sup> <sup>1</sup>S. The calculation is carried out by using the <em>R</em>-matrix method in the <em>LS</em>-coupling scheme, which includes 27 target states and extensive configuration interaction. The <em>KK</em>-<em>KL</em> x-ray energy, rate and autoionization width of the double <em>K</em>-vacancy state, together with <em>KK</em>-<em>KLL</em> Auger energies and branching ratios of the main channels, are obtained from the cross sections and the contributions of these channels. The calculated resonance energy and x-ray rate are in good agreement with the existing experimental and theoretical results. For the Auger width, our result agrees well with the available experimental result and it is very close to the average of other theoretical data, which shows considerable differences with each other. The Auger energy of the predominate channel <em>KK</em>-<em>KL</em><sub>23</sub><em>L</em><sub>23</sub> <sup>2</sup>D is in rather good agreement with recent experiments on the Auger spectra. Our branching ratios for the channels <em>KK</em>-<em>KL</em><sub>23</sub><em>L</em><sub>23</sub> <sup>2</sup>D and <em>KK</em>-<em>KL</em><sub>23</sub><em>L</em><sub>23</sub> <sup>2</sup>S are larger than the results obtained by the multi-configuration Dirac–Fock method by ~20% on average, which may be due to the coupling of the continuum channels.
DOI: 10.6084/m9.figshare.1012105
title: Auger energies <em>E<sub>a</sub></em> (in Ry) and branching ratios (BR in %) of the channels shown in figure 4

description: <b>Table 3.</b> Auger energies <em>E<sub>a</sub></em> (in Ry) and branching ratios (BR in %) of the channels shown in figure 4. Available experimental and theoretical data are given for comparison. <strong>Abstract</strong> A close-coupling calculation is performed for the photoionization cross section of the high-lying core-excited state 1s2s<sup>2</sup>2p<sup>5</sup> <sup>1</sup>P<sup>o</sup> of Ne<sup>2 +</sup> in the energy region of the double <em>K</em>-vacancy resonance 1s<sup>0</sup>2s<sup>2</sup>2p<sup>6</sup> <sup>1</sup>S. The calculation is carried out by using the <em>R</em>-matrix method in the <em>LS</em>-coupling scheme, which includes 27 target states and extensive configuration interaction. The <em>KK</em>-<em>KL</em> x-ray energy, rate and autoionization width of the double <em>K</em>-vacancy state, together with <em>KK</em>-<em>KLL</em> Auger energies and branching ratios of the main channels, are obtained from the cross sections and the contributions of these channels. The calculated resonance energy and x-ray rate are in good agreement with the existing experimental and theoretical results. For the Auger width, our result agrees well with the available experimental result and it is very close to the average of other theoretical data, which shows considerable differences with each other. The Auger energy of the predominate channel <em>KK</em>-<em>KL</em><sub>23</sub><em>L</em><sub>23</sub> <sup>2</sup>D is in rather good agreement with recent experiments on the Auger spectra. Our branching ratios for the channels <em>KK</em>-<em>KL</em><sub>23</sub><em>L</em><sub>23</sub> <sup>2</sup>D and <em>KK</em>-<em>KL</em><sub>23</sub><em>L</em><sub>23</sub> <sup>2</sup>S are larger than the results obtained by the multi-configuration Dirac–Fock method by ~20% on average, which may be due to the coupling of the continuum channels.
DOI: 10.6084/m9.figshare.1012106.v1
title: Adopted radial parameters (in cm<sup>−1</sup>) for even-parity configurations of Pr IV

description: <b>Table 1.</b> Adopted radial parameters (in cm<sup>−1</sup>) for even-parity configurations of Pr IV. <strong>Abstract</strong> Transition probabilities and oscillator strengths for electric dipole radiation in triply ionized praseodymium are reported for the first time in this paper. They were computed using a semi-empirical relativistic Hartree–Fock approach including core-polarization effects. Due to the lack of experimental data in the Pr IV spectrum, the accuracy of our results is estimated and discussed on the basis of comparisons between calculations performed with a similar physical model and laboratory measurements previously published for the isoelectronic ion Ce<sup>2+</sup>. In view of their great interest in optical materials and nanophotonics, radiative rates for forbidden lines within the 4f<sup>2</sup> ground-state configuration of Pr<sup>3+</sup> were also calculated in our work.
DOI: 10.6084/m9.figshare.1012104.v1
title: K^h_alpha x-ray energy <em>E<sub>r</sub></em> (Ry), rate <em>A<sub>ji</sub></em> (10<sup>13</sup> s<sup>−1</sup>) and autoionization width Γ<sub><em>a</em></sub> (eV) of the double <em>K</em>-vacancy state 1s<sup>0</sup>2s<sup>2</sup>2p<sup>6</sup> <sup>1</sup>S

description: <b>Table 2.</b> K^h_\alpha x-ray energy <em>E<sub>r</sub></em> (Ry), rate <em>A<sub>ji</sub></em> (10<sup>13</sup> s<sup>−1</sup>) and autoionization width Γ<sub><em>a</em></sub> (eV) of the double <em>K</em>-vacancy state 1s<sup>0</sup>2s<sup>2</sup>2p<sup>6</sup> <sup>1</sup>S. Available experimental and theoretical data are given for comparison. <strong>Abstract</strong> A close-coupling calculation is performed for the photoionization cross section of the high-lying core-excited state 1s2s<sup>2</sup>2p<sup>5</sup> <sup>1</sup>P<sup>o</sup> of Ne<sup>2 +</sup> in the energy region of the double <em>K</em>-vacancy resonance 1s<sup>0</sup>2s<sup>2</sup>2p<sup>6</sup> <sup>1</sup>S. The calculation is carried out by using the <em>R</em>-matrix method in the <em>LS</em>-coupling scheme, which includes 27 target states and extensive configuration interaction. The <em>KK</em>-<em>KL</em> x-ray energy, rate and autoionization width of the double <em>K</em>-vacancy state, together with <em>KK</em>-<em>KLL</em> Auger energies and branching ratios of the main channels, are obtained from the cross sections and the contributions of these channels. The calculated resonance energy and x-ray rate are in good agreement with the existing experimental and theoretical results. For the Auger width, our result agrees well with the available experimental result and it is very close to the average of other theoretical data, which shows considerable differences with each other. The Auger energy of the predominate channel <em>KK</em>-<em>KL</em><sub>23</sub><em>L</em><sub>23</sub> <sup>2</sup>D is in rather good agreement with recent experiments on the Auger spectra. Our branching ratios for the channels <em>KK</em>-<em>KL</em><sub>23</sub><em>L</em><sub>23</sub> <sup>2</sup>D and <em>KK</em>-<em>KL</em><sub>23</sub><em>L</em><sub>23</sub> <sup>2</sup>S are larger than the results obtained by the multi-configuration Dirac–Fock method by ~20% on average, which may be due to the coupling of the continuum channels.