Journal Description
Atoms
Atoms
is an international, peer-reviewed, open access journal on all aspects of the atom published monthly online by MDPI.
- Open Access— free for readers, with article processing charges (APC) paid by authors or their institutions.
- High Visibility: indexed within Scopus, ESCI (Web of Science), Astrophysics Data System, Inspec, CAPlus / SciFinder, INSPIRE, and other databases.
- Journal Rank: CiteScore - Q2 (Nuclear and High Energy Physics)
- Rapid Publication: manuscripts are peer-reviewed and a first decision is provided to authors approximately 23.3 days after submission; acceptance to publication is undertaken in 3.9 days (median values for papers published in this journal in the second half of 2023).
- Recognition of Reviewers: reviewers who provide timely, thorough peer-review reports receive vouchers entitling them to a discount on the APC of their next publication in any MDPI journal, in appreciation of the work done.
Impact Factor:
1.8 (2022);
5-Year Impact Factor:
1.8 (2022)
Latest Articles
Energy Shift of the Atomic Emission Lines of He-like Ions Subject to Outside Dense Plasma
Atoms 2024, 12(1), 4; https://doi.org/10.3390/atoms12010004 - 15 Jan 2024
Abstract
We present an extension of our study of the energy shift of the atomic emissions subject to charged-neutral outside dense plasma following the good agreement between the experimental measurements and our recent theoretical estimates for the and emission lines of a
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We present an extension of our study of the energy shift of the atomic emissions subject to charged-neutral outside dense plasma following the good agreement between the experimental measurements and our recent theoretical estimates for the and emission lines of a number of H-like and He-like ions. In particular, we are able to further demonstrate that the plasma-induced transition energy shift could indeed be interpolated by the simple quasi-hydrogenic picture based on the application of the Debye–Hückel (DH) approximation for the to transitions of the He-like ions. Our theoretically estimated redshifts of those emissions may offer the impetus for additional experimental measurement to facilitate the diagnostic efforts in the determination of the temperature and density of the dense plasma.
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(This article belongs to the Special Issue Atomic Physics in Dense Plasmas)
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Basis Set Calculations of Heavy Atoms
Atoms 2024, 12(1), 3; https://doi.org/10.3390/atoms12010003 - 12 Jan 2024
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Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for electronic correlations in heavy atoms is a very difficult computational problem, and an optimization of the basis sets can reduce computational costs and increase final accuracy. Here,
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Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for electronic correlations in heavy atoms is a very difficult computational problem, and an optimization of the basis sets can reduce computational costs and increase final accuracy. Here, we propose a simple differential ansatz to form virtual orbitals from the Dirac–Fock orbitals of the core and valence electrons. We use basis sets with such orbitals to calculate different properties in Cs including hyperfine structure constants and QED corrections to the valence energies and to the transition amplitudes.
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R-Matrix Calculation of Electron Collision with the BeO+ Molecular Ion
Atoms 2024, 12(1), 2; https://doi.org/10.3390/atoms12010002 - 10 Jan 2024
Abstract
We report here an R-matrix study of electron collision with the BeO molecular ion in its X ground state and at a single bond length, namely its equilibrium . Firstly, a good
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We report here an R-matrix study of electron collision with the BeO molecular ion in its X ground state and at a single bond length, namely its equilibrium . Firstly, a good quality configuration interaction calculation is performed for the BeO ground and excited states. We then perform scattering calculations using the R-matrix method to yield the cross-section for electronic excitation to several of its excited states. The electron impact dissociation of BeO through the two lowest dissociation channels, namely the Be + O and Be + O dissociation channels, is estimated using the electronic excitation cross-sections. Rotational excitation cross-sections are provided for the rotational transitions. Our calculations also yield e + BeO neutral Feshbach resonances and their widths which we present systematically categorized by their symmetry and quantum defects, and BeO-bound Rydberg states at the BeO equilibrium. The full potential energy curves for the resonant states, their widths and the bound Rydberg states, whose details we propose to give in a subsequent work, can be the starting point of other collision calculations.
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(This article belongs to the Special Issue Calculations and Measurements of Atomic and Molecular Collisions)
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Better Understanding of Hydrogen Pellet Ablation Cloud Spectra through the Occupation Probability Formalism in LHD
by
, , , , , , and
Atoms 2024, 12(1), 1; https://doi.org/10.3390/atoms12010001 - 08 Jan 2024
Abstract
We have recently incorporated the occupation probability formalism (OPF) in the simulation model [C. Stehlé and S. Jacquemot, Astron. Astrophys. 271, 348 (1993)] to have a smooth transition from discrete lines to continuum spectrum in the wavelength range near the Balmer
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We have recently incorporated the occupation probability formalism (OPF) in the simulation model [C. Stehlé and S. Jacquemot, Astron. Astrophys. 271, 348 (1993)] to have a smooth transition from discrete lines to continuum spectrum in the wavelength range near the Balmer series limit. We have analyzed spectra measured for the hydrogen pellet ablation cloud in the Large Helical Device with the revised model, and have found that the electron density in the ablation cloud has a close correlation with the electron temperature of the background plasma. This type of correlation is first confirmed in the present analysis and should give a new insight in the simulation studies of pellet ablation for the magnetically confined fusion plasma.
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(This article belongs to the Section Atomic, Molecular and Nuclear Spectroscopy and Collisions)
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Open AccessReview
A Study of the Atomic Processes of Highly Charged Ions Embedded in Dense Plasma
Atoms 2023, 11(12), 158; https://doi.org/10.3390/atoms11120158 - 15 Dec 2023
Abstract
The study of atomic spectroscopy and collision processes in a dense plasma environment has gained a considerable interest in the past few years due to its several applications in various branches of physics. The multiconfiguration Dirac-Fock (MCDF) method and relativistic configuration interaction (RCI)
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The study of atomic spectroscopy and collision processes in a dense plasma environment has gained a considerable interest in the past few years due to its several applications in various branches of physics. The multiconfiguration Dirac-Fock (MCDF) method and relativistic configuration interaction (RCI) technique incorporating the uniform electron gas model (UEGM) and analytical plasma screening (APS) potentials have been employed for characterizing the interactions among the charged particles in plasma. The bound and continuum state wavefunctions are determined using the aforementioned potentials within a relativistic Dirac-Coulomb atomic structure framework. The present approach is applied for the calculation of electronic structures, radiative properties, electron impact excitation cross sections and photoionization cross sections of many electron systems confined in a plasma environment. The present study not only extends our knowledge of the plasma-screening effect but also opens the door for the modelling and diagnostics of astrophysical and laboratory plasmas.
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(This article belongs to the Special Issue Atomic Physics in Dense Plasmas)
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Reactions of CH2OO, CH3CHOO, and (CH3)2COO with Methane through the Formation of Intermediate Complex
by
, , , , , , and
Atoms 2023, 11(12), 157; https://doi.org/10.3390/atoms11120157 - 14 Dec 2023
Abstract
Criegee intermediates, which are the products of the ozonolysis of alkenes, play a key role in many chemical and physical processes in the atmosphere. Their reactions with other atmospheric compounds are responsible for the formation of hydroxyl, methyl, hydrogen radicals, nitric and sulfuric
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Criegee intermediates, which are the products of the ozonolysis of alkenes, play a key role in many chemical and physical processes in the atmosphere. Their reactions with other atmospheric compounds are responsible for the formation of hydroxyl, methyl, hydrogen radicals, nitric and sulfuric acids, and others. Methane is an active greenhouse gas whose concentration has increased rapidly in the last several decades. In this work, we consider the interaction between these two important atmospheric compounds. We choose the three simple Criegee intermediate (CI) molecules: formaldehyde oxide (CH2OO), acetaldehyde oxide (CH3CHOO), and acetone oxide ((CH3)2COO). Some reactions between methane and these Cis have been studied earlier as possible pathways for deactivating methane as well as a source of methanol formation due to molecular collisions in the atmosphere. In the present study, we extend the consideration to the case when an intermediate energetically stable complex is formed after collision. We found that this complex could easily decompose to form an OH radical and another unstable fragment, which can quickly dissociate into CH3 radicals, atomic hydrogen, acetone, acetaldehyde, propaldehyde, methyl alcohol, water, and others, depending on the type of CI being reacted with. These compounds can actively interact with other atmospheric components and change their physical and chemical properties. In addition, CI with a methyl substituent is shown to have increased energy in transition states and minima, resulting in slower reaction rates.
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(This article belongs to the Section Quantum Chemistry, Computational Chemistry and Molecular Physics)
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Open AccessEditorial
Photon and Particle Impact Spectroscopy and Dynamics of Atoms, Molecules and Clusters
Atoms 2023, 11(12), 156; https://doi.org/10.3390/atoms11120156 - 12 Dec 2023
Abstract
Atomic, molecular, and optical (AMO) physics is a vastly important sub-discipline [...]
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(This article belongs to the Special Issue Photon and Particle Impact Spectroscopy and Dynamics of Atoms, Molecules, and Clusters)
Open AccessArticle
On Rayleigh–Taylor Dynamics
Atoms 2023, 11(12), 155; https://doi.org/10.3390/atoms11120155 - 08 Dec 2023
Abstract
In this work, we theoretically and numerically investigate Rayleigh–Taylor dynamics with constant acceleration. On the side of theory, we employ the group theory approach to directly link the governing equations to the momentum model, and to precisely derive the buoyancy and drag parameters
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In this work, we theoretically and numerically investigate Rayleigh–Taylor dynamics with constant acceleration. On the side of theory, we employ the group theory approach to directly link the governing equations to the momentum model, and to precisely derive the buoyancy and drag parameters for the bubble and spike in the linear, nonlinear, and mixing regimes. On the side of simulations, we analyze numerical data on Rayleigh–Taylor mixing by applying independent self-similar processes associated with the growth of the bubble amplitude and with the bubble merger. Based on the obtained results, we reveal the constituents governing Rayleigh–Taylor dynamics in the linear, nonlinear, and mixing regimes. We outline the implications of our considerations for experiments in plasmas, including inertial confinement fusion.
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(This article belongs to the Special Issue Plasma Physics Highlights: Non-equilibrium Dynamics, Interfaces and Mixing)
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Open AccessCommunication
Modeling Femtosecond Reduction of Atomic Scattering Factors in X-ray-Excited Silicon with Boltzmann Kinetic Equations
Atoms 2023, 11(12), 154; https://doi.org/10.3390/atoms11120154 - 07 Dec 2023
Abstract
In this communication, we describe the application of Boltzmann kinetic equations for modeling massive electronic excitation in a silicon nanocrystal film after its irradiation with intense femtosecond hard X-ray pulses. This analysis was inspired by an experiment recently performed at the X-ray free-electron
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In this communication, we describe the application of Boltzmann kinetic equations for modeling massive electronic excitation in a silicon nanocrystal film after its irradiation with intense femtosecond hard X-ray pulses. This analysis was inspired by an experiment recently performed at the X-ray free-electron laser facility SACLA, which measured a significant reduction in atomic scattering factors triggered by an X-ray pulse of the intensity ∼ W/cm , occurring on a timescale comparable with the X-ray pulse duration (6 fs full width at half maximum). We show that a Boltzmann kinetic equation solver can accurately follow the details of the electronic excitation in silicon atoms caused by such a hard X-ray pulse, yielding predictions in very good agreement with the experimental data.
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(This article belongs to the Special Issue Atomic Physics in Dense Plasmas)
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DFT Investigation on the Complexation of β-Cyclodextrin and Hydroxypropyl-β-Cyclodextrin as Recognition Hosts with Trichloroethylene
by
, , , , , , , and
Atoms 2023, 11(12), 153; https://doi.org/10.3390/atoms11120153 - 07 Dec 2023
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In this investigation, the potential use of native β-cyclodextrin (β-CD) and hydroxypropyl-β-cyclodextrin (HP-β-CD) as encapsulating agents for trichloroethylene (TCE) was assessed. Various quantum chemical parameters, including HOMO, LUMO, and HOMO–LUMO gap, were calculated. The docking process was examined by considering different initial configurations.
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In this investigation, the potential use of native β-cyclodextrin (β-CD) and hydroxypropyl-β-cyclodextrin (HP-β-CD) as encapsulating agents for trichloroethylene (TCE) was assessed. Various quantum chemical parameters, including HOMO, LUMO, and HOMO–LUMO gap, were calculated. The docking process was examined by considering different initial configurations. The complexation energies were calculated at the molecular level using DFT/BLYP-D4 and PBEh-3c calculations to gain insight into TCE encapsulation within the β-CD and HP-β-CD cavities. We used the independent gradient model (IGM) and extended charge decomposition analysis (ECDA) approaches to examine non-covalent interactions and charge transfer within TCE@β-CD and TCE@HP-β-CD complexes. The calculated thermodynamic data and complexation energies exhibited negative values for both considered complexes, indicating a favorable complexation process. Weak Van der Waals intermolecular interactions were the main driving forces in stabilizing the formed complex. Additionally, Monte Carlo simulations were conducted for a better understanding of the inclusion process. Our results provide evidence for the use of β-CD and HP-β-CD as suitable macrocyclic hosts for complexing trichloroethylene.
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Photoionization Study of Neutral Chlorine Atom
by
and
Atoms 2023, 11(12), 152; https://doi.org/10.3390/atoms11120152 - 06 Dec 2023
Abstract
Photoionization of neutral chlorine atom is investigated in this paper in the framework of the screening constant per unit nuclear charge (SCUNC) method. Resonance energies, quantum defects and effective charges of the 3s23p4 (3P2,1,0)
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Photoionization of neutral chlorine atom is investigated in this paper in the framework of the screening constant per unit nuclear charge (SCUNC) method. Resonance energies, quantum defects and effective charges of the 3s23p4 (3P2,1,0)ns and 3s23p4 (3P1,0)nd Rydberg series originating from both the 2P03/2 ground state and the 2P01/2 excited state of chlorine atom are reported. The present study believed to be the first theoretical investigation is compared with the recent experimental measurements (Yang et al., Astrophys. J. 810:132, 2015). Good agreements are obtained between theory and experiments. New SCUNC data are tabulated as useful references for interpreting astrophysical spectra from neutral atomic chlorine.
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(This article belongs to the Special Issue Photoionization of Atoms)
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Differential Studies of Argon Particle and Antiparticle Interactions: Present Status and Future Possibilities
by
and
Atoms 2023, 11(12), 151; https://doi.org/10.3390/atoms11120151 - 01 Dec 2023
Abstract
Although the comparison of fully differential ionization data for particle and antiparticle impact provides the ultimate tests of theoretical models, only very low antiparticle beam intensities are available. Hence, few experiments of this type have been performed. Therefore, available experimentally obtained single and
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Although the comparison of fully differential ionization data for particle and antiparticle impact provides the ultimate tests of theoretical models, only very low antiparticle beam intensities are available. Hence, few experiments of this type have been performed. Therefore, available experimentally obtained single and double differential cross-sections, which are much easier to obtain, are compared in order to demonstrate differences when only the projectile mass or charge (+1 or −1) is changed. Included in the comparison are cross-sections calculated for positron and electron impact using a three-particle classical trajectory Monte Carlo method. The calculated cross-sections provide independent information about the ejected electron and the scattered projectile contributions, plus information about the impact parameters, all as functions of the collision kinematics. From these comparisons, suggestions as to where future investigations are both feasible and useful are provided.
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(This article belongs to the Special Issue Editorial Board Members’ Collection Series: Atomic Collision and Atomic Spectroscopy)
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Spectral Shift and Split of Harmonic Lines in Propagation Affected High Harmonic Generation in a Long-Interaction Gas Tube
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, , , , , , and
Atoms 2023, 11(12), 150; https://doi.org/10.3390/atoms11120150 - 01 Dec 2023
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While generating high harmonics in long media of helium gas, at certain laser intensities and chirp, the spectral shift and split of the harmonic lines were experimentally observed, sometimes exceeding one harmonic order. Beyond reporting these results, numerical simulations were performed to understand
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While generating high harmonics in long media of helium gas, at certain laser intensities and chirp, the spectral shift and split of the harmonic lines were experimentally observed, sometimes exceeding one harmonic order. Beyond reporting these results, numerical simulations were performed to understand the phenomenon. A 3D propagation model was solved under the strong field approximation. According to the simulations, the distortion of the laser beam profile during propagation and the consequently accused change in the conditions of phase matching are responsible for the observations. The observed phenomena can be an excellent tool to produce tunable narrow band harmonic sources covering a broad range around 13.5 nm for spectroscopy and for seeding X-ray lasers, and to understand non-desired detuning of the seed wavelength.
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A Critical Analysis of Target Ionization and Projectile Electron Loss in Neutral– and Ion–Atom Collisions
Atoms 2023, 11(12), 149; https://doi.org/10.3390/atoms11120149 - 21 Nov 2023
Abstract
Electron removal (target ionization and/or projectile electron loss) in neutral–atom collisions is theoretically studied for the impact of H , He and He beams on noble gases (He, Ne and Ar). These reactions are investigated theoretically within the Continuum Distorted
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Electron removal (target ionization and/or projectile electron loss) in neutral–atom collisions is theoretically studied for the impact of H , He and He beams on noble gases (He, Ne and Ar). These reactions are investigated theoretically within the Continuum Distorted Wave-Eikonal Initial State model. New features have been included in the theoretical model: (i) a scaled projectile charge depending on its velocity and charge, (ii) a dynamic projectile-effective-charge depending on the momentum transfer, and (iii) a dynamic target-effective-charge depending on the kinematics of the emitted electron. The energy and angular spectra of emitted electrons from the target and from the projectile are calculated and compared with the available experimental data. Also, the influence of each one of the corrections on the resulting spectra will be studied.
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(This article belongs to the Section Atomic, Molecular and Nuclear Spectroscopy and Collisions)
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Extension of the Pt III Analysis
Atoms 2023, 11(11), 148; https://doi.org/10.3390/atoms11110148 - 16 Nov 2023
Abstract
Using a sliding spark and a 6.65 m normal incidence vacuum spectrograph, the third spectrum of platinum was analyzed. The transitions involving high-lying levels were studied. A total of 241 Pt III lines of the transitions from the levels of the 5d7
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Using a sliding spark and a 6.65 m normal incidence vacuum spectrograph, the third spectrum of platinum was analyzed. The transitions involving high-lying levels were studied. A total of 241 Pt III lines of the transitions from the levels of the 5d76p + 5d66s6p configurations in the region 728–2062 Å were classified, increasing the number of known Pt III lines to more than 1000. Ninety-one energy levels belonging mostly to the 5d66s6p configuration were added to Pt III. The odd Pt III levels were theoretically interpreted by means of multiconfiguration Dirak–Fock calculations and a least-squares fit of the calculated to the observed levels in the framework of the orthogonal parameters technique.
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The Vortex Surface in a Three-Body Quantum System
Atoms 2023, 11(11), 147; https://doi.org/10.3390/atoms11110147 - 15 Nov 2023
Abstract
Vortices are structures known in our daily lives and observed in a wide variety of systems, from cosmic to microscopic scales. Relatively recent studies showed that vortices could also appear in simple quantum systems. For instance, they were observed experimentally and theoretically as
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Vortices are structures known in our daily lives and observed in a wide variety of systems, from cosmic to microscopic scales. Relatively recent studies showed that vortices could also appear in simple quantum systems. For instance, they were observed experimentally and theoretically as isolated zeros in the differential cross section in atomic ionization processes by the impact of charged particles. In this work, we show that the appearance of these quantum vortices as point structures was not due to any intrinsic property of them, but to the use of restrictive geometries in their visualization. In particular, we show that by studying the fully differential cross section for hydrogen ionization by positron impact, these vortex points are actually a manifestation of a more complex and hitherto unexplored structure, a 3D “vortex surface”.
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(This article belongs to the Special Issue Editorial Board Members’ Collection Series: Atomic Collision and Atomic Spectroscopy)
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Pathways to the Local Thermodynamic Equilibrium of Complex Autoionizing States
Atoms 2023, 11(11), 146; https://doi.org/10.3390/atoms11110146 - 15 Nov 2023
Abstract
The generally accepted pathway to Local Thermodynamic Equilibrium (LTE) in atomic physics, where collision rates need to be much larger than radiative decay rates, is extended to complex autoionizing states. It is demonstrated that the inclusion of the non-radiative decay (autoionization rate) on
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The generally accepted pathway to Local Thermodynamic Equilibrium (LTE) in atomic physics, where collision rates need to be much larger than radiative decay rates, is extended to complex autoionizing states. It is demonstrated that the inclusion of the non-radiative decay (autoionization rate) on the same footing, like radiative decay, i.e., the LTE criterion ( is the critical electron density above which LTE holds, is the collisional rate coefficient, and is the radiative decay rate) is inappropriate for estimating the related critical density. An analysis invoking simultaneously different atomic ionization stages identifies the LTE criteria as a theoretical limiting case, which provides orders of magnitude too high critical densities for almost all practical applications. We introduced a new criterion, where the critical densities are estimated from the non-autoionizing capture states rather than from the autoionizing states. The new criterion is more appropriate for complex autoionizing manifolds and provides order of magnitude reduced critical densities. Detailed numerical calculations are carried out for Na-like states of aluminum, where autoionization to the Ne-like ground and excited state occurrences are in excellent agreement with the new criterion. In addition, a complex multi-electron atomic-level structure and electron–electron correlation are identified as simplifying features rather than aggravating ones for the concept of thermalization.
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(This article belongs to the Special Issue Atomic Physics in Dense Plasmas)
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Guiding as a General Consequence of the Charged Particle Interaction with the Inner Surface of an Insulator Capillary—Guiding of 1 MeV Proton Microbeam through Polytetrafluoroethylene Macrocapillary
Atoms 2023, 11(11), 145; https://doi.org/10.3390/atoms11110145 - 15 Nov 2023
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The transmission of energetic, 1 MeV proton microbeam through a single, cylindrical shaped, macrometer-sized polytetrafluoroethylene capillary was studied experimentally. The capillary axis was tilted with respect to the axis of the incident ion beam. The tilting, the aspect ratio of the capillary and
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The transmission of energetic, 1 MeV proton microbeam through a single, cylindrical shaped, macrometer-sized polytetrafluoroethylene capillary was studied experimentally. The capillary axis was tilted with respect to the axis of the incident ion beam. The tilting, the aspect ratio of the capillary and the small beam divergence disabled the geometrical transmission of the beam through the target. The intensity, energy, deflection and charge state of the transmitted beam were investigated. We found that the pure guided transmission of a MeV/amu energy ion beam is observable. We clearly identified three completely different stages during the guiding process according to the measured energy distribution of transmitted particles. At the beginning the transmission intensity was low and only inelastic contributions with energy lower than 1 MeV were found in the spectrum. Later, in the second stage, the elastic peak appeared and became more and more significant. Finally, when the stable transmission evolved, only the elastic peak was present and the inelastic area was totally absent as a direct consequence of the ion guiding and as a result of the charged particle interaction with a charged inner surface of the insulator capillary.
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Open AccessReview
Collisional Classical Dynamics at the Quantum Scale
Atoms 2023, 11(11), 144; https://doi.org/10.3390/atoms11110144 - 09 Nov 2023
Abstract
During the past five decades, classical dynamics have been systematically used to gain insight on collision processes between charged particles and photons with atomic and molecular targets. These methods have proved to be efficient for systems in which numerical intensive quantum mechanical methods
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During the past five decades, classical dynamics have been systematically used to gain insight on collision processes between charged particles and photons with atomic and molecular targets. These methods have proved to be efficient for systems in which numerical intensive quantum mechanical methods are not yet tractable. During the years, reaction cross sections for charge exchange and ionization have been scrutinized at the total and differential levels, leading to a clear understanding of the benefits and limitations inherent in a classical description. In this work, we present a review of the classical trajectory Monte Carlo method, its current status and the perspectives that can be envisaged for the near future.
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(This article belongs to the Special Issue Editorial Board Members’ Collection Series: Atomic Collision and Atomic Spectroscopy)
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Open AccessCorrection
Correction: Cárdenas-Castillo, L.F.; Camacho-Guardian, A. Strongly Interacting Bose Polarons in Two-Dimensional Atomic Gases and Quantum Fluids of Polaritons. Atoms 2023, 11, 3
Atoms 2023, 11(11), 143; https://doi.org/10.3390/atoms11110143 - 07 Nov 2023
Abstract
The authors wish to make the following corrections to their paper [...]
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(This article belongs to the Special Issue Recent Trends on Quantum Fluctuations in Ultra-Cold Quantum Gases)
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