Search Results (70)

We present a review of theoretical studies of the structure and reactions of N = 7 and N = 8 nuclei in the vicinity of ¹¹Li, carried out within a framework based on Nuclear Field Theory. The coupling of valence nucleons to low-lying surface vibrations of the spherical core plays a central role, giving rise to self-energy processes that renormalize single-particle states and transfer form factors, as well as to an induced pairing interaction arising from the exchange of collective vibrations, which renormalizes the bare pairing force. Excitation spectra and cross sections for one- and two-nucleon transfer reactions populating states in the quasi-continuum are calculated and compared with available experimental data. Collective excitations in the particle-particle channel are investigated, with particular emphasis on Giant Pairing Vibrations and on their damping mechanisms arising from coupling to more complex configurations and continuum states. Comparisons with other theoretical schemes are also presented. We conclude that a coherent understanding of experimental data requires the detailed consideration of particle-vibration coupling effects. Full article

A realistic description of halo nuclei, characterized by low-lying breakup thresholds, requires a proper treatment of continuum effects. We have developed an ab initio approach, the No-Core Shell Model with Continuum (NCSMC), capable of describing both bound and unbound states in light nuclei in a unified way. With chiral two- and three-nucleon interactions as the only input, we can predict the structure and dynamics of halo and other light nuclei and, by comparing to available experimental data, test the quality of chiral nuclear forces. We review NCSMC calculations of weakly bound states and resonances of the exotic halo nuclei ⁶He, ⁸B, ¹¹Be, and ¹⁵C. For the latter, we discuss its production in the capture reaction ¹⁴C(n,$\gamma$)¹⁵C. We highlight the challenges of a description of ⁶He as a Borromean n-n-⁴He system. Finally, we present our calculations of excited states in ¹⁰Be exhibiting a one-neutron halo structure and a large scale No-Core Shell Model investigation of ¹¹Li as a precursor of a full n-n-⁹Li NCSMC study. Full article

We present a detailed study of the atomic structure and radiative properties of highly charged neon-like selenium (Se XXV), motivated by its importance in plasma diagnostics, fusion research, and astrophysical spectroscopy. We calculated excitation energies and radiative parameters for the 50 lowest levels of fine structure using a fully relativistic multiconfiguration Dirac–Fock approach. We calculated transition wavelengths, radiative transition rates, oscillator strengths, and line strengths for electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole transitions among the specified levels. We also evaluated Einstein coefficients for spontaneous and stimulated emission, transition dipole moments, and radiative lifetimes of the low-lying states. To validate the results, we performed independent relativistic calculations using an alternative theoretical method and compared the datasets to examine internal consistency. The calculated excitation energies and radiative parameters agree well with values reported in the National Institute of Standards and Technology database (NIST) and other published theoretical results. The agreement between the independent approaches confirms the consistency of the present dataset. These results provide reliable atomic data for spectral line identification and quantitative plasma modeling in laboratory and astrophysical environments and support ongoing experimental and diagnostic studies of highly charged ions. Full article

Nuclei are complex many-body quantum systems where interactions of the neutrons and protons via the strong, the weak, and the electromagnetic forces lead to the emergence of simple patterns of energy states that have been described by various theoretical approaches. One of the goals of all the theoretical models is the development of a universal theory that can be applied across the entire chart of nuclides. Significant progress has been made by experiments as well as the increasing sophistication of models, but a universal theory has yet to be established. A recent reviewof nuclei in the Z = 50–82 region of the chart of nuclides has analyzed all the available compiled data from several decades of studies towards a clarification of the low-lying structure of nuclei. Other reviews have reported and explained the emergence of multiple different shapes in nuclei at somewhat higher excitation energies than the ground state. Somehave challenged the interpretation of the first excited K^π $=0^{+}$ band as a vibration of ground state. This work attempts to provide a guide to determining the nature of the first excited K^π $=0^{+}$ band in nuclei by the combined use of nuclear lifetimes, energy level evolutions, dynamic moments of inertia, and intrinsic quadrupole moments extracted from transition probabilities. The result is that for a subset of the nuclei in this region, the K^π $=0^{+}$ band is consistent with the traditional $\beta$-vibration description of an oscillation built on the ground state. Full article

Multi-reference and density functional theory calculations are performed for the diatomic and ligated NpO³⁺ species. The main goal of this study is to provide insights into the stability of the experimentally synthesized N(CH₂CH₂NR)₃NpO (R = SiⁱPr₃) coordination complex and probe its use as a catalyst for the oxidation of methane. The constructed potential energy curves for NpO³⁺ showed the presence of three different types of minima (Np³⁺O, Np⁴⁺O⁻, Np⁵⁺O²⁻) depending on the neptunium–oxygen distance. All these minima are higher in energy than the Np²⁺ + O⁺ fragments, and the more stable Np⁵⁺O²⁻ form is stabilized only due to the presence of the negatively charged -CH₂NR⁻ moiety of the ligand. The C–H bond activation of methane was found to be possible only for the first quintet state of the complex which lies about 30 kcal/mol higher than the ground triplet state. Full article

Using the Multiconfiguration Dirac–Hartree–Fock method as implemented in the General Relativistic Atomic Structure Package, the magnetic dipole and electric quadrupole hyperfine structure constants were determined for the ground and first excited levels of ^135,137Ba II isotopes, as well as for ¹³⁷Ba I and ⁸⁷Sr II, to assess the robustness of the developed model. This study builds upon and extends previous investigations by examining the levels involved in resonance lines, with the aim of resolving persistent discrepancies in the hyperfine structure of ¹³⁷Ba II and ⁸⁷Sr II. New code developments such as the use of natural orbitals, as well as the addition of polarization effects and Configuration State Function Generators, as implemented in GRASPG, were tested for these heavy elements. The developed strategy allowed us to achieve encouraging results that satisfactorily agree with experiments for all studied levels but ${}^{2}D_{5/2}$ in the ¹³⁷Ba II isotope. This disagreement was also observed in ¹³⁵Ba II isotope as well as in ⁸⁷Sr II. With two valence electrons, ¹³⁷Ba I is definitely more complex, requiring a multireference approach. Even with the latter, the theory–observation disagreement observed for the hyperfine structure of the low-lying levels remains large in comparison with the alkali-like systems. Possible ongoing developments to remediate this issue are discussed in the conclusions. Full article

Nickel(II) and palladium(II) ions are capable of forming complexes with macrocyclic terapyrrole structures such as the porphyrin or corrin ring. Many different derivatives of these complexes are synthesized and studied because these compounds have potential numerous applications, including catalysis, various light-driven chemical reactions and processes related to intramolecular and intermolecular energy redistribution. Nickel porphyrins exhibit neither fluorescence nor phosphorescence when excited with light; however, palladium porphyrins, when excited to the singlet state, very quickly transform into the triplet state, and unlike nickel porphyrins, deactivation of the excited states occurs by phosphorescence. Palladium corrin has dual luminescent properties and exhibits both a weak fluorescence and strong phosphorescence. These photophysical differences are based on the complex energetic redistribution of singlet and triplet excited states interacting with each other in the intersystem crossing process. Based on the results of calculations at the DFT/TDDFT and CASSCF/NEVPT2 levels of theory, the structure of electronic excited states of model nickel(II) and palladium(II) complexes with corrin and porphyrin macro-rings was characterized and potential paths of photophysical processes leading to the occupancy of low-lying triplet states were described. In nickel complexes, very low-energy triplet states are the main cause of the rapid radiationless deactivation of excited states via triplet photophysical pathways. Full article

The potential energy curves and spectroscopic constants of the ground and several low-lying excited states of the Ca^q+-Kr (q = 0, 1, 2) van der Waals complexes were investigated using one- and two-electron pseudopotential approaches. This treatment effectively reduces the number of active electrons in Ca^q+-Kr to a single valence electron for q = 1 and two valence electrons for q = 0, allowing the use of large and flexible basis sets for both Ca and Kr atoms. Within this work, potential energy curves (PECs) were calculated at the SCF level for the Ca⁺-Kr system, while both SCF and full configuration interaction (FCI) calculations were performed for the neutral Ca-Kr. Spin–orbit coupling effects were explicitly included in all calculations to accurately describe the fine-structure splitting of the asymptotic atomic states. The short-range core–core interaction for Ca²⁺-Kr was obtained using high-level CCSD(T) calculations. Spectroscopic constants were derived from the computed PECs and compared with available theoretical and experimental results, showing consistent trends. Furthermore, the transition dipole moments (TDM) were evaluated as a function of internuclear distances, including spin–orbit effects, to provide a comprehensive description of the electronic structure and radiative properties of these weakly bound systems. Full article

We report experimental measurements of the absolute photoionization cross sections for chlorine ions in different stages of ionization, over photon energy ranges corresponding to the L-shell (2s and 2p subshells) excitations. Single, double and triple photoionization channels were investigated for the ions Cl⁺, Cl²⁺, Cl³⁺ and Cl⁴⁺. The measurements were performed on the PLéIADES beamline at the SOLEIL radiation storage ring facility, using the Multi-Analysis Ion Apparatus (MAIA). Resonance energies and line strengths are provided for the isonuclear sequence and the evolution of the inner shell photoionization behaviour is demonstrated for the chlorine ions as the degree of ionization is increased. While dominated by photoionization from the corresponding ground state ions, the photoion yields may also contain contributions from low-lying metastable states. The results provide useful data on these ions for plasma modelling and can serve as benchmarking experimental data for future atomic theoretical calculations. Full article

In this work, the ground and low-lying excited states in a GaAs coupled quantum dot-ring embedded in an AlGaAs cylindrical matrix are computed under the assumption of a finite confinement potential and an axisymmetric model by means of the finite element method and the effective mass approximation. The electron energy levels are studied as functions of the intensity of externally applied electric and magnetic fields. Electromagnetically induced transparency in the ladder configuration and linear optical absorption coefficient are calculated thereupon. Our results suggest that magnetic fields are more suitable than electric fields for controlling the optical properties of this nanostructure. Also, we found that the system’s response, however, exhibits a striking asymmetry: while the electromagnetically induced transparency is unexpectedly quenched under positive electric fields due to vanishing dipole transition matrix elements, this limitation is completely overcome by a magnetic field. Its application not only restores optical transparency across the full range of electric field values but also drives substantially larger energy level shifts and clear Aharonov–Bohm oscillations, making it a far more robust tool for controlling the optical properties of confined electrons in dot-ring coupled heterostructures. Full article

The structure of the odd-A silver isotopes ${}^{103–115}\mathrm{Ag}$ is discussed within the frame of the interacting boson–fermion model (IBFM). An overview of their key properties is presented, with a particular attention paid to the “J-1 anomaly”, represented by an abnormal ordering of the lowest ${\mathrm{7/2}}^{+}$ and ${\mathrm{9/2}}^{+}$ states. By examining previously published data and newly performed calculations, it is demonstrated that the experimentally known level schemes and electromagnetic properties of ${}^{103–115}\mathrm{Ag}$ can be reproduced well within IBFM-1 by using a consistent set of model parameters. The contribution of different single-particle orbitals to the structure of the lowest-lying excited nuclear states in ${}^{103–115}\mathrm{Ag}$ is discussed. Given that the J-1 anomaly brings down the ${\mathrm{7/2}}^{+}$ level from the $j^{-3}$ multiplet to energies, which can be thermally populated in hot stellar environments, the importance of low-lying excited states in odd-A silver isotopes for astrophysical processes is outlined. Full article

In this work, a comprehensive theoretical investigation is carried out to explore the electronic and spectroscopic properties of selected diatomic molecular ions MgRb⁺ and SrRb⁺. Using high-level ab initio calculations based on a pseudopotential approach, along with large Gaussian basis sets and full valence configuration interaction (FCI), we accurately determine adiabatic potential energy curves, spectroscopic constants, transition dipole moments (TDMs), and permanent electric dipole moments (PDMs). To deepen our understanding of these systems, we calculate radiative lifetimes for vibrational levels in both ground and low-lying excited electronic states. This includes evaluating spontaneous and stimulated emission rates, as well as the effects of blackbody radiation. We also compute Franck–Condon factors and analyze photoassociation processes for both ions. Furthermore, to explore low-energy collisional dynamics, we investigate elastic scattering in the first excited states (2¹Σ⁺) describing the collision between the Ra atom and Mg⁺ or Sr⁺ ions. Our findings provide detailed insights into the theoretical electronic structure of these molecular ions, paving the way for future experimental studies in the field of cold and ultracold molecular ion physics. Full article

Molybdenum lithium compounds and materials are being researched and applied in cutting-edge industries; however, their bonding has not been explored in a systematic way. The present study investigates the MoLi molecule, to shed light on its bonding. Specifically, the electronic structure and bonding of the ground and 40 low-lying states of the MoLi molecule are explored, employing multireference methodologies, i.e., CASSCF and MRCISD(+Q) in conjunction with the aug-cc-pV5z(-PP) basis set. Bond distances, dissociation energies, dipole moments as well as common spectroscopic constants are given, while the potential energy curves are plotted. For the ground state, X${}^6\Sigma _{+}$, it is found that $R_{\mathrm{e}}$ = 2.708 Å, $D_{\mathrm{e}}$ = 24.1 kcal/mol, ${\omega }_{\mathrm{e}}$ = 316.8 ${\mathrm{cm}}^{-1}$, ${\omega }_{\mathrm{e}}{x}_{\mathrm{e}}$ = 2.11 ${\mathrm{cm}}^{-1}$, and μ = 3.63 D. Overall, the calculated states present a variety of bonds, from weak van der Waals up to the formation of 2.5 bonds. The dissociation energies of the calculated states range from 2.3 kcal/mol ($\mathrm{a}{}^8{\Sigma }^{+}$) to 34.7 ($\mathrm{c}{}^4\Pi$), while the bond distances range from 2.513 Å to 3.354 Å. Finally, dipole moment values up to 3.72 D are calculated. In most states, a 2s${2\mathrm{p}}_{\mathrm{z}}$ hybridization on Li and a ${4\mathrm{d}}_{{\mathrm{z}}^2}$5s${5\mathrm{p}}_{\mathrm{z}}$ or 5s${5\mathrm{p}}_{\mathrm{z}}$ hybridization on Mo are found. Moreover, it is observed that the excited Li(${}^2\mathrm{P}$) atom forms the shortest bonds because its empty ${2\mathrm{s}}^0$ orbital can easily accept electrons, resulting in a strong σ dative bond. Finally, the present work highlights the exceptional ability of lithium atoms to participate in a variety of bonding schemes, and it could provide the opening gate for further investigation of this species or associated material and complexes. Full article

Multireference configuration interaction (MRCI), Davidson-corrected MRCI (MRCI+Q), coupled-cluster singles, doubles, and perturbative triples [CCSD(T)], and frozen-core full configuration interaction (fcFCI) calculations were carried out using large, correlation-consistent basis sets to investigate the excited states of the Sc atom and the spin–free and spin–orbit coupled potential energy profiles, energetics, spectroscopic constants, and electron populations of low-lying states of MH⁺ (M = Sc, Y, La). The core electron correlation effects, complete basis set effects, and spin–orbit coupling effects were also evaluated. The first four electronic states of all MH⁺ are 1²Δ, 1²Σ⁺, 1²Π, and 2²Σ⁺ with 1σ²1δ¹, 1σ²2σ¹, 1σ²1π¹, and 1σ²3σ¹ single-reference electron configurations, respectively. These states of MH⁺ can be represented by the M²⁺H^– ionic structure. The ground states of ScH⁺, YH⁺, and LaH⁺ are 1²Δ_3/2, 1²Σ⁺_1/2, and 1²Δ_3/2 with 55.45, 60.54, and 62.34 kcal/mol bond energies, respectively. The core electron correlation was found to be vital for gaining accurate predictions on the ground and excited state properties of MH⁺. The spin–orbit coupling effects are minor for ScH⁺ but become substantial moving to YH⁺ and LaH⁺. Overall, the results of this work are in good agreement with the limited set of experimental findings of MH⁺ available in the literature and will be of use for future investigations. Furthermore, the theoretical approaches, findings, and trends reported here are expected to aid studies of similar species. Full article

In this work, we have considered the family of indenofluorene (IF) and its longitudinally elongated variants fluorenofluorene and diindenoanthracene and investigated their low-lying excited states and optical properties via quantum-chemical studies at the density functional theory (DFT) level. Singlet ground-state diradicals exhibit distinct optical properties due to the presence of a low-lying state dominated by a doubly excited configuration (DE state), often below the lowest allowed singly excited state (SE state). IFs and their elongated derivatives, with tunable diradical character and both symmetric and nonsymmetric structures, provide an ideal platform for exploring DE state energy modulation and spectroscopic behavior. The study shows that absorption spectra simulated using time-dependent (TD) calculations based on unrestricted broken-symmetry antiparallel-spin reference configuration (TDUDFT) closely match the available experimental data. Additionally, it reveals distinct spectral behavior for symmetric and nonsymmetric derivatives, highlighting the role of lowest-lying weakly allowed excited states potentially promoting non-radiative deactivation pathways. Full article