cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.1011987.v1
title: The range of μ in terms of on-site interaction, <em>U</em> and nearest-neighbour exchange <em>V</em> for different incompressible phases

description: <b>Table 1.</b> The range of μ in terms of on-site interaction, <em>U</em> and nearest-neighbour exchange <em>V</em> for different incompressible phases. The discussion is restricted until the MI (2) lobe. <strong>Abstract</strong> We investigate the phase diagram of interacting bosons in a tripartite lattice in two dimensions. An analytic computation of the phase diagram in the parameter space defined by the on-site boson–boson repulsion parameter and the chemical potential is done via a second-order strong coupling perturbation theory on the extended Bose–Hubbard model, which is hence supplemented by numerical mean-field calculations. Interesting results emerge in the form of exotic density ordered phases with one-third, two-third and unity filling of bosons per trimer. The pattern repeats as the chemical potential is increased. Further regions of supersolid and superfluid phases are noted in the numerical study of the mean-field model where the phase diagram shows a transition from compressible to insulating phases.
DOI: 10.6084/m9.figshare.1011980
title: Geometry parameters, vibrational frequencies and RT parameters for the BrCN<sup>+</sup> cation

description: <b>Table 1.</b> Geometry parameters, vibrational frequencies and RT parameters for the BrCN<sup>+</sup> cation. Hereby, bond lengths are given in Å, vibrational frequencies (ω) and RT parameters <em>c</em> and <em>d</em> are given in wavenumbers for the NR, scalar relativistic (SF) and four-component (DC) treatment. For the DC case the distances for the lower and (upper) surface are both listed, where ε is dimensionless. <em>c</em><sub> calc</sub> and <em>c</em><sub> fit</sub> denote the values obtained by equations (28), (29) and via the fit. The parameter <em>d</em> does not apply in the absence of the SO coupling. <strong>Abstract</strong> In this work, we present the four-component quadratic vibronic coupling model for the description of the Renner–Teller effect (RTE) in the presence of the spin–orbit coupling. The interaction of the two potential energy surfaces emerging from the cationic <sup>2</sup>Π states of singly ionized linear triatomic molecules is described by the quadratic coupling constant <em>c</em> for the genuine RT repulsion and the second parameter, <em>d</em>, for a nonconstant spin–orbit coupling varying with the bond angle of the triatomic. The emergence of a linear RT constant in the presence of the spin–orbit operator was originally shown by Poluyanov and Domcke (2004 <em>Chem. Phys.</em> <strong>301</strong> 111–27) and is based on the application of the Breit–Pauli Hamiltonian in combination with nonrelativistic wavefunctions. In contrast to this methodology, we generate the diabatic RT Hamiltonian in a 4-spinor basis where the symmetry transformation properties of the electronic and vibrational wavefunctions completely determine the RT matrix structure. Explicit access to highly correlated wavefunctions is not required in our approach. In addition, the four-component vibronic coupling model takes into account the full spatial orbital relaxation upon the inclusion of the spin–orbit coupling and is therefore well suited for heavy systems. The third parameter, <em>p</em>, accounting for a possible pseudo-Jahn–Teller interaction is not considered here, but it does not introduce a principal difficulty. As the initial systems for this study, we considered the BrCN<sup>+</sup> and ClCN<sup>+</sup> cations and determined the <em>c</em> and <em>d</em> parameters by a numerical fit to accurate adiabatic potential energy surfaces obtained by the relativistic Fock-space coupled-cluster method. New values for the computed linear RT parameter <em>d</em> amount to 14.7 ± 0.5 cm<sup>−1</sup> for ClCN<sup>+</sup> and 73.2 ± 0.7 cm<sup>−1</sup> for BrCN<sup>+</sup>.
DOI: 10.6084/m9.figshare.1011980.v1
title: Geometry parameters, vibrational frequencies and RT parameters for the BrCN<sup>+</sup> cation

description: <b>Table 1.</b> Geometry parameters, vibrational frequencies and RT parameters for the BrCN<sup>+</sup> cation. Hereby, bond lengths are given in Å, vibrational frequencies (ω) and RT parameters <em>c</em> and <em>d</em> are given in wavenumbers for the NR, scalar relativistic (SF) and four-component (DC) treatment. For the DC case the distances for the lower and (upper) surface are both listed, where ε is dimensionless. <em>c</em><sub> calc</sub> and <em>c</em><sub> fit</sub> denote the values obtained by equations (28), (29) and via the fit. The parameter <em>d</em> does not apply in the absence of the SO coupling. <strong>Abstract</strong> In this work, we present the four-component quadratic vibronic coupling model for the description of the Renner–Teller effect (RTE) in the presence of the spin–orbit coupling. The interaction of the two potential energy surfaces emerging from the cationic <sup>2</sup>Π states of singly ionized linear triatomic molecules is described by the quadratic coupling constant <em>c</em> for the genuine RT repulsion and the second parameter, <em>d</em>, for a nonconstant spin–orbit coupling varying with the bond angle of the triatomic. The emergence of a linear RT constant in the presence of the spin–orbit operator was originally shown by Poluyanov and Domcke (2004 <em>Chem. Phys.</em> <strong>301</strong> 111–27) and is based on the application of the Breit–Pauli Hamiltonian in combination with nonrelativistic wavefunctions. In contrast to this methodology, we generate the diabatic RT Hamiltonian in a 4-spinor basis where the symmetry transformation properties of the electronic and vibrational wavefunctions completely determine the RT matrix structure. Explicit access to highly correlated wavefunctions is not required in our approach. In addition, the four-component vibronic coupling model takes into account the full spatial orbital relaxation upon the inclusion of the spin–orbit coupling and is therefore well suited for heavy systems. The third parameter, <em>p</em>, accounting for a possible pseudo-Jahn–Teller interaction is not considered here, but it does not introduce a principal difficulty. As the initial systems for this study, we considered the BrCN<sup>+</sup> and ClCN<sup>+</sup> cations and determined the <em>c</em> and <em>d</em> parameters by a numerical fit to accurate adiabatic potential energy surfaces obtained by the relativistic Fock-space coupled-cluster method. New values for the computed linear RT parameter <em>d</em> amount to 14.7 ± 0.5 cm<sup>−1</sup> for ClCN<sup>+</sup> and 73.2 ± 0.7 cm<sup>−1</sup> for BrCN<sup>+</sup>.
DOI: 10.6084/m9.figshare.1011970
title: The experimental results for the u _{mathrm{HF}}^{--} and u _{mathrm{HF}}^{-+} in comparison with three-body QED calculations, where u _{ m {mathrm{HF}}} denotes the SSHF transition frequencies, δ<sub>exp</sub> is the relative error of the measured frequencies and Γ the resonance linewidth

description: <b>Table 2.</b> The experimental results for the \nu _{\mathrm{HF}}^{--} and \nu _{\mathrm{HF}}^{-+} in comparison with three-body QED calculations, where \nu _{\rm {\mathrm{HF}}} denotes the SSHF transition frequencies, δ<sub>exp</sub> is the relative error of the measured frequencies and Γ the resonance linewidth. The relative deviation of experiment and theory is defined as δ<sub>th–exp</sub> = (ν<sub>exp</sub> − ν<sub>th</sub>)/ν<sub>exp</sub>. The quoted theoretical precision is ~5 <b>×</b> 10<sup>−5</sup> from the limitation of the Breit–Pauli approximation that neglects terms of relative order α<sup>2</sup>. This does not include numerical errors from the different variational methods used. For [11], \Delta \nu _{\mathrm{HF}}^{\pm } was calculated from the difference of the tabulated antiproton spin-flip transitions J^{--+}\longrightarrow J^{---} and J^{+-+}\longrightarrow J^{+--}, resulting in a relative error of 3 <b>×</b> 10<sup>−4</sup>. <strong>Abstract</strong> In this work, we describe the latest results for the measurements of the hyperfine structure of antiprotonic <sup>3</sup>He. Two out of four measurable super–super-hyperfine (SSHF) transition lines of the (<em>n</em>, <em>L</em>) = (36, 34) state of antiprotonic <sup>3</sup>He were observed. The measured frequencies of the individual transitions are 11.125 48(08) GHz and 11.157 93(13) GHz, with the increased precisions of about 43% and 25%, respectively, compared to our first measurements with antiprotonic <sup>3</sup>He (Friedreich <em>et al</em> 2011 <em>Phys. Lett.</em> B <strong>700</strong> 1–6). They are less than 0.5 MHz higher with respect to the most recent theoretical values, still within their estimated errors. Although the experimental uncertainty for the difference of 0.032 45(15) GHz between these frequencies is large as compared to that of theory, its measured value also agrees with theoretical calculations. The rates for collisions between antiprotonic helium and helium atoms have been assessed through comparison with simulations, resulting in an elastic collision rate of γ<sub><em>e</em></sub> = 3.41 ± 0.62 MHz and an inelastic collision rate of γ<sub><em>i</em></sub> = 0.51 ± 0.07 MHz.
DOI: 10.6084/m9.figshare.1011969
title: The table displays the uncorrected fit results u _{mathrm{HF}}^mathrm{u} for the fitting of the raw data, together with the reduced χ<sup>2</sup>/<em>ndf</em> and ν<sub>HF</sub> after inflating the errors of the individual data points by sqrt{chi ^2/ndf}

description: <b>Table 1.</b> The table displays the uncorrected fit results \nu _{\mathrm{HF}}^\mathrm{u} for the fitting of the raw data, together with the reduced χ<sup>2</sup>/<em>ndf</em> and ν<sub>HF</sub> after inflating the errors of the individual data points by \sqrt{\chi ^2/ndf}. The fit transition frequencies are displayed for the two different fitting methods, ASF and ISF. At higher resonance, the frequency points differed slightly between 2010 and 2011. These data can only be combined in the averaging over all single scans. The microwave power for the 11.157 GHz resonance was further lower by about 2.5 W compared to 2011. Therefore, the values obtained by the ISF method were used as final results. <strong>Abstract</strong> In this work, we describe the latest results for the measurements of the hyperfine structure of antiprotonic <sup>3</sup>He. Two out of four measurable super–super-hyperfine (SSHF) transition lines of the (<em>n</em>, <em>L</em>) = (36, 34) state of antiprotonic <sup>3</sup>He were observed. The measured frequencies of the individual transitions are 11.125 48(08) GHz and 11.157 93(13) GHz, with the increased precisions of about 43% and 25%, respectively, compared to our first measurements with antiprotonic <sup>3</sup>He (Friedreich <em>et al</em> 2011 <em>Phys. Lett.</em> B <strong>700</strong> 1–6). They are less than 0.5 MHz higher with respect to the most recent theoretical values, still within their estimated errors. Although the experimental uncertainty for the difference of 0.032 45(15) GHz between these frequencies is large as compared to that of theory, its measured value also agrees with theoretical calculations. The rates for collisions between antiprotonic helium and helium atoms have been assessed through comparison with simulations, resulting in an elastic collision rate of γ<sub><em>e</em></sub> = 3.41 ± 0.62 MHz and an inelastic collision rate of γ<sub><em>i</em></sub> = 0.51 ± 0.07 MHz.
DOI: 10.6084/m9.figshare.1011969.v1
title: The table displays the uncorrected fit results u _{mathrm{HF}}^mathrm{u} for the fitting of the raw data, together with the reduced χ<sup>2</sup>/<em>ndf</em> and ν<sub>HF</sub> after inflating the errors of the individual data points by sqrt{chi ^2/ndf}

description: <b>Table 1.</b> The table displays the uncorrected fit results \nu _{\mathrm{HF}}^\mathrm{u} for the fitting of the raw data, together with the reduced χ<sup>2</sup>/<em>ndf</em> and ν<sub>HF</sub> after inflating the errors of the individual data points by \sqrt{\chi ^2/ndf}. The fit transition frequencies are displayed for the two different fitting methods, ASF and ISF. At higher resonance, the frequency points differed slightly between 2010 and 2011. These data can only be combined in the averaging over all single scans. The microwave power for the 11.157 GHz resonance was further lower by about 2.5 W compared to 2011. Therefore, the values obtained by the ISF method were used as final results. <strong>Abstract</strong> In this work, we describe the latest results for the measurements of the hyperfine structure of antiprotonic <sup>3</sup>He. Two out of four measurable super–super-hyperfine (SSHF) transition lines of the (<em>n</em>, <em>L</em>) = (36, 34) state of antiprotonic <sup>3</sup>He were observed. The measured frequencies of the individual transitions are 11.125 48(08) GHz and 11.157 93(13) GHz, with the increased precisions of about 43% and 25%, respectively, compared to our first measurements with antiprotonic <sup>3</sup>He (Friedreich <em>et al</em> 2011 <em>Phys. Lett.</em> B <strong>700</strong> 1–6). They are less than 0.5 MHz higher with respect to the most recent theoretical values, still within their estimated errors. Although the experimental uncertainty for the difference of 0.032 45(15) GHz between these frequencies is large as compared to that of theory, its measured value also agrees with theoretical calculations. The rates for collisions between antiprotonic helium and helium atoms have been assessed through comparison with simulations, resulting in an elastic collision rate of γ<sub><em>e</em></sub> = 3.41 ± 0.62 MHz and an inelastic collision rate of γ<sub><em>i</em></sub> = 0.51 ± 0.07 MHz.
DOI: 10.6084/m9.figshare.1011960
title: Calculated and measured values (the latter with uncertainty) of the electron affinity of tin <sup>e</sup><em>A</em>(Sn)

description: <b>Table 1.</b> Calculated and measured values (the latter with uncertainty) of the electron affinity of tin <sup>e</sup><em>A</em>(Sn). Laser photodetachment electron spectrometry (LPES), limited to a few meV precision, was superseded by direct LPT measurement before electron spectrometry came back in its interferometric form, laser photodetachment microscopy (LPM). The first tabulated measurement (Feldmann <em>et al</em> 1977) had been performed by PT spectroscopy with a conventional light source. <strong>Abstract</strong> A beam of Sn<sup>−</sup> ions produced by a caesium sputtering ion source is photodetached in the presence of an electric field, with a single-mode ring Ti:Sa laser. The laser wavelength, about 806 nm, is set just above the excitation threshold of the <sup>3</sup>P<sub>2</sub>, highest fine-structure sublevel of the <sup>3</sup>P ground-term of Sn I. The photoelectron energy is measured by photodetachment microscopy. The measured photodetachment threshold is 1239 711.8 (11) m<sup>−1</sup>, from which an improved value of the electron affinity of tin can be deduced: 896 944.7 (13) m<sup>−1</sup> or 1.112 070 (2) eV.
DOI: 10.6084/m9.figshare.1011960.v1
title: Calculated and measured values (the latter with uncertainty) of the electron affinity of tin <sup>e</sup><em>A</em>(Sn)

description: <b>Table 1.</b> Calculated and measured values (the latter with uncertainty) of the electron affinity of tin <sup>e</sup><em>A</em>(Sn). Laser photodetachment electron spectrometry (LPES), limited to a few meV precision, was superseded by direct LPT measurement before electron spectrometry came back in its interferometric form, laser photodetachment microscopy (LPM). The first tabulated measurement (Feldmann <em>et al</em> 1977) had been performed by PT spectroscopy with a conventional light source. <strong>Abstract</strong> A beam of Sn<sup>−</sup> ions produced by a caesium sputtering ion source is photodetached in the presence of an electric field, with a single-mode ring Ti:Sa laser. The laser wavelength, about 806 nm, is set just above the excitation threshold of the <sup>3</sup>P<sub>2</sub>, highest fine-structure sublevel of the <sup>3</sup>P ground-term of Sn I. The photoelectron energy is measured by photodetachment microscopy. The measured photodetachment threshold is 1239 711.8 (11) m<sup>−1</sup>, from which an improved value of the electron affinity of tin can be deduced: 896 944.7 (13) m<sup>−1</sup> or 1.112 070 (2) eV.
DOI: 10.6084/m9.figshare.1011956
title: Nitrogen and phosphorus inputs, outputs (in kg per animal) and nutrient imbalance ratio (NIR) of five background-finishing beef systems of eastern Uruguay

description: <b>Table 14.</b> Nitrogen and phosphorus inputs, outputs (in kg per animal) and nutrient imbalance ratio (NIR) of five background-finishing beef systems of eastern Uruguay. (Note: RL: rangeland systems; SP: seeded pasture systems; FL: feedlot systems.) <strong>Abstract</strong> Carbon footprint is a key indicator of the contribution of food production to climate change and its importance is increasing worldwide. Although it has been used as a sustainability index for assessing production systems, it does not take into account many other biophysical environmental dimensions more relevant at the local scale, such as soil erosion, nutrient imbalance, and pesticide contamination. We estimated carbon footprint, fossil fuel energy use, soil erosion, nutrient imbalance, and risk of pesticide contamination for five real beef background-finishing systems with increasing levels of intensification in Uruguay, which were combinations of grazing rangelands (RL), seeded pastures (SP), and confined in feedlot (FL). Carbon footprint decreased from 16.7 (RL–RL) to 6.9 kg (SP–FL) CO<sub>2</sub> eq kg body weight<sup>−1</sup> (BW; 'eq': equivalent). Energy use was zero for RL–RL and increased up to 17.3 MJ kg BW<sup>−1</sup> for SP–FL. Soil erosion values varied from 7.7 (RL–RL) to 14.8 kg of soil kg BW<sup>−1</sup> (SP–FL). Nitrogen and phosphorus nutrient balances showed surpluses for systems with seeded pastures and feedlots while RL–RL was deficient. Pesticide contamination risk was zero for RL–RL, and increased up to 21.2 for SP–FL. For the range of systems studied with increasing use of inputs, trade-offs were observed between global and local environmental problems. These results demonstrate that several indicators are needed to evaluate the sustainability of livestock production systems.
DOI: 10.6084/m9.figshare.1011956.v1
title: Nitrogen and phosphorus inputs, outputs (in kg per animal) and nutrient imbalance ratio (NIR) of five background-finishing beef systems of eastern Uruguay

description: <b>Table 14.</b> Nitrogen and phosphorus inputs, outputs (in kg per animal) and nutrient imbalance ratio (NIR) of five background-finishing beef systems of eastern Uruguay. (Note: RL: rangeland systems; SP: seeded pasture systems; FL: feedlot systems.) <strong>Abstract</strong> Carbon footprint is a key indicator of the contribution of food production to climate change and its importance is increasing worldwide. Although it has been used as a sustainability index for assessing production systems, it does not take into account many other biophysical environmental dimensions more relevant at the local scale, such as soil erosion, nutrient imbalance, and pesticide contamination. We estimated carbon footprint, fossil fuel energy use, soil erosion, nutrient imbalance, and risk of pesticide contamination for five real beef background-finishing systems with increasing levels of intensification in Uruguay, which were combinations of grazing rangelands (RL), seeded pastures (SP), and confined in feedlot (FL). Carbon footprint decreased from 16.7 (RL–RL) to 6.9 kg (SP–FL) CO<sub>2</sub> eq kg body weight<sup>−1</sup> (BW; 'eq': equivalent). Energy use was zero for RL–RL and increased up to 17.3 MJ kg BW<sup>−1</sup> for SP–FL. Soil erosion values varied from 7.7 (RL–RL) to 14.8 kg of soil kg BW<sup>−1</sup> (SP–FL). Nitrogen and phosphorus nutrient balances showed surpluses for systems with seeded pastures and feedlots while RL–RL was deficient. Pesticide contamination risk was zero for RL–RL, and increased up to 21.2 for SP–FL. For the range of systems studied with increasing use of inputs, trade-offs were observed between global and local environmental problems. These results demonstrate that several indicators are needed to evaluate the sustainability of livestock production systems.
DOI: 10.6084/m9.figshare.1011955
title: Soil erosion of five background-finishing beef systems of eastern Uruguay

description: <b>Table 13.</b> Soil erosion of five background-finishing beef systems of eastern Uruguay. (Note: RL: rangeland systems; SP: seeded pasture systems; FL: feedlot systems.) <strong>Abstract</strong> Carbon footprint is a key indicator of the contribution of food production to climate change and its importance is increasing worldwide. Although it has been used as a sustainability index for assessing production systems, it does not take into account many other biophysical environmental dimensions more relevant at the local scale, such as soil erosion, nutrient imbalance, and pesticide contamination. We estimated carbon footprint, fossil fuel energy use, soil erosion, nutrient imbalance, and risk of pesticide contamination for five real beef background-finishing systems with increasing levels of intensification in Uruguay, which were combinations of grazing rangelands (RL), seeded pastures (SP), and confined in feedlot (FL). Carbon footprint decreased from 16.7 (RL–RL) to 6.9 kg (SP–FL) CO<sub>2</sub> eq kg body weight<sup>−1</sup> (BW; 'eq': equivalent). Energy use was zero for RL–RL and increased up to 17.3 MJ kg BW<sup>−1</sup> for SP–FL. Soil erosion values varied from 7.7 (RL–RL) to 14.8 kg of soil kg BW<sup>−1</sup> (SP–FL). Nitrogen and phosphorus nutrient balances showed surpluses for systems with seeded pastures and feedlots while RL–RL was deficient. Pesticide contamination risk was zero for RL–RL, and increased up to 21.2 for SP–FL. For the range of systems studied with increasing use of inputs, trade-offs were observed between global and local environmental problems. These results demonstrate that several indicators are needed to evaluate the sustainability of livestock production systems.
DOI: 10.6084/m9.figshare.1011954
title: Energy consumption of five background-finishing beef systems of eastern Uruguay and previously published results

description: <b>Table 12.</b> Energy consumption of five background-finishing beef systems of eastern Uruguay and previously published results. (Note: RL: rangeland systems; SP: seeded pasture systems; FL: feedlot systems.) <strong>Abstract</strong> Carbon footprint is a key indicator of the contribution of food production to climate change and its importance is increasing worldwide. Although it has been used as a sustainability index for assessing production systems, it does not take into account many other biophysical environmental dimensions more relevant at the local scale, such as soil erosion, nutrient imbalance, and pesticide contamination. We estimated carbon footprint, fossil fuel energy use, soil erosion, nutrient imbalance, and risk of pesticide contamination for five real beef background-finishing systems with increasing levels of intensification in Uruguay, which were combinations of grazing rangelands (RL), seeded pastures (SP), and confined in feedlot (FL). Carbon footprint decreased from 16.7 (RL–RL) to 6.9 kg (SP–FL) CO<sub>2</sub> eq kg body weight<sup>−1</sup> (BW; 'eq': equivalent). Energy use was zero for RL–RL and increased up to 17.3 MJ kg BW<sup>−1</sup> for SP–FL. Soil erosion values varied from 7.7 (RL–RL) to 14.8 kg of soil kg BW<sup>−1</sup> (SP–FL). Nitrogen and phosphorus nutrient balances showed surpluses for systems with seeded pastures and feedlots while RL–RL was deficient. Pesticide contamination risk was zero for RL–RL, and increased up to 21.2 for SP–FL. For the range of systems studied with increasing use of inputs, trade-offs were observed between global and local environmental problems. These results demonstrate that several indicators are needed to evaluate the sustainability of livestock production systems.