Search results for "ksenon"
showing 10 items of 12 documents
The nature of inter- and intramolecular interactions in F2OXe…HX (X= F, Cl, Br, I) complexes
2015
Electronic structure of the XeOF2 molecule and its two complexes with HX (X= F, Cl, Br, I) molecules have been studied in the gas phase using quantum chemical topology methods: topological analysis of electron localization function (ELF), electron density, ρ(r), reduced gradient of electron density |RDG(r)| in real space, and symmetry adapted perturbation theory (SAPT) in the Hilbert space. The wave function has been approximated by the MP2 and DFT methods, using APF-D, B3LYP, M062X, and B2PLYP functionals, with the dispersion correction as proposed by Grimme (GD3). For the Xe-F and Xe=O bonds in the isolated XeOF2 molecule, the bonding ELF-localization basins have not been observed. Accord…
Encapsulation of xenon by bridged resorcinarene cages with high 129Xe NMR chemical shift and efficient exchange dynamics
2023
Functionalized cages encapsulating xenon atoms enable highly sensitive, background-free molecular imaging through a technique known as HyperCEST 129Xe MRI. Here, we introduce a class of potential biosensor cage structures based on two resorcinarene macrocycles bridged either by aliphatic carbon chains or piperazines. First-principles-based modeling predicts a high chemical shift (about 345 ppm) outside the typical experimental observation window for 129Xe encapsulated by the aliphatically bridged cage and two 129Xe resonances for the piperazine-bridged cages corresponding to single and double loading. Based on the computational predictions as well as 129Xe chemical exchange saturation trans…
Solar neutrino detection in liquid xenon detectors via charged-current scattering to excited states
2020
We investigate the prospects for real-time detection of solar neutrinos via the charged-current neutrino-nucleus scattering process in liquid xenon time projection chambers. We use a nuclear shell model, benchmarked with experimental data, to calculate the cross sections for populating specific excited states of the caesium nuclei produced by neutrino capture on $^{131}$Xe and $^{136}$Xe. The shell model is further used to compute the decay schemes of the low-lying $1^{+}$ excited states of $^{136}$Cs, for which there is sparse experimental data. We explore the possibility of tagging the characteristic de-excitation $\gamma$-rays/conversion electrons using two techniques: spatial separation…
Coulomb Excitation of (142) Xe
2017
5 pags., 2 figs. -- Open Access funded by Creative Commons Atribution Licence 4.0. -- Presented at the XXXV Mazurian Lakes Conference on Physics, Piaski, Poland, September 3–9, 2017.
Complexes of HXeY with HX (Y, X = F, Cl, Br, I) : Symmetry-Adapted Perturbation Theory Study and Anharmonic Vibrational Analysis
2023
A comprehensive analysis of the intermolecular interaction energy and anharmonic vibrations of 41 structures of the HXeY· · · HX (X, Y = F, Cl, Br, I) family of noble-gas-compound complexes for all possible combinations of Y and X was conducted. New structures were identified, and their interaction energies were studied by means of symmetry-adapted perturbation theory, up to secondorder corrections: this provided insight into the physical nature of the interaction in the complexes. The energy components were discussed, in connection to anharmonic frequency analysis. The results show that the induction and dispersion corrections were the main driving forces of the interaction, and that their…
HXeOBr in a xenon matrix
2011
We report on a new noble-gas molecule HXeOBr prepared in a low-temperature xenon matrix from the HBr and N2O precursors by UV photolysis and thermal annealing. This molecule is assigned with the help of deuteration experiments and ab initio calculations including anharmonic methods. The H−Xe stretching frequency of HXeOBr is observed at 1634 cm−1 , which is larger by 56 cm−1 than the frequency of HXeOH identified previously. The experiments show a higher thermal stability of HXeOBr molecules in a xenon matrix compared to HXeOH. peerReviewed
Estimated solar-neutrino capture rates of 131Xe : implications for multi-tonne Xe-based experiments
2021
Various large-scale experiments for double beta decay or dark matter are based on xenon. Current experiments are on the tonne scale, but future ideas also aim for even larger sizes. Here we study the potential of the isotope 131Xe to allow real-time capture measurements of solar pp-chain neutrinos, besides classical neutrino-electron scattering. Here we use improved nuclear-structure calculations to determine the cross sections of solar neutrinos on 131Xe. Our updated capture-rate estimate is (80 ± 22) SNU, with neutrino survival probabilities taken into account. According to our calculations, the 8B neutrinos are the dominant contribution to the total capture rate. Due to our more accurate…
Octupole correlations in the N=56 neutron-deficient 110Xe
2022
The neutron-deficient xenon isotopes have proved to be a good test bench to study octupole correlations. Nuclei around N = Z = 56, like 110Xe, are indeed expected to show some of the largest octupole correlations in the whole Segré chart. An experiment aimed at studying the octupole correlations in the very exotic 110Xe was performed in Jyväskylä, using the γ-ray detector array JUROGAM III coupled to the MARA separator. In this contribution, the preliminary results of the ongoing analysis will be presented. peerReviewed
NMR Spectroscopic Evidence for the Intermediacy of XeF3– in XeF2/F– Exchange, Attempted Syntheses and Thermochemistry of XeF3– Salts, and Theoretical…
2010
The existence of the trifluoroxenate(II) anion, XeF3−, had been postulated in a prior NMR study of the exchange between fluoride ion and XeF2 in CH3CN solution. The enthalpy of activation for this exchange, ΔH⧧, has now been determined by use of single selective inversion 19F NMR spectroscopy to be 74.1 ± 5.0 kJ mol−1 (0.18 M) and 56.9 ± 6.7 kJ mol−1 (0.36 M) for equimolar amounts of [N(CH3)4][F] and XeF2 in CH3CN solvent. Although the XeF3− anion has been observed in the gas phase, attempts to prepare the Cs+ and N(CH3)4+ salts of XeF3− have been unsuccessful, and are attributed to the low fluoride ion affinity of XeF2 and fluoride ion solvation in CH3CN solution. The XeF3− anion would rep…
Vibrational Spectrum of HXeSH revisited : Combined computational and experimental study
2020
Vibrational spectrum of HXeSH embedded in low-temperature matrix is experimentally studied. To support the spectrum interpretation, anharmonic vibrational analysis is performed using different models and basis sets and the data is compared with previous experimental and theoretical analyses. Computations of overtones and combination modes allowed for new band assignments. The HXeSH molecule exhibits high anharmonicity similarly as other molecules from the noble-gas hydride family. Comparison of the employed computational methods shows once again that the modelling of the noble-gas compounds faces theoretical challenges to yield quantitatively reliable results. peerReviewed