Theory of atomic transitions
Transition probabilities of atomic collisions, elastic scattering of electrons, and excitation functions
ELECTRON COLLISION↗
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Glauber theory of atomic hydrogen excitation by electron impact
Glauber and Born approximations of electron impact excitations of hydrogen atomic energy levels
Bassel, R. H.↗
Glauber theory of atomic hydrogen excitation by electron impact
Glauber approximation of differential and integrated atomic hydrogen excitation cross sections at electron impact
Tai, H.↗
Use of multiple basis sets in the Brueckner-Goldstone many-body perturbation theory for atomic problems.
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Ishihara, T.↗
Theory of atomic additivity in molecular hyperpolizabilities
Hyperpolarizability is a function of frequency. This is called dispersion. Because of the Kramers-Kronig relations, researchers expect that a material that is dispersing light is also absorbing it. Where there is both dispersion and absorption, the molecular polarizabilities are complex functions of the frequency. This led researchers to consider atomic additivity in both the real and imaginary parts of the ordinary and hyperpolarizabilities. This effort is desirable not only from a theoretical point of view, but also because of the existence of a large body of complex refractive index data, which may be used to test the additivity principle with the complex valued ordinary dipole polarizability.
Baird, James K.↗
Comparison of theory with atomic oxygen 130.4 nm radiation data from the Bow Shock ultraviolet 2 rocket flight
Comparison is made between the results obtained from a state-of-the-art flow and radiative model and bow shock vacuum ultraviolet (VUV) data obtained the recent Bow Shock 2 Flight Experiment. An extensive data set was obtained from onboard rocket measurements at a reentry speed of 5 km/sec between the altitudes of approximately 65-85 km. A description of the NO photoionization cell used, the data, and the interpretation of the data will be presented. The primary purpose of the analyses is to assess the utility of the data and to propose a radiation model appropriate to the flight conditions of Bow Shock 2. Theoretical predictions based on flow modeling discussed in earlier work and a new radiation model are compared with data.
Levin, Deborah A.↗
Scattering and Diffraction of Electromagnetic Radiation: An Effective Probe to Material Structure
Scattered electromagnetic waves from material bodies of different forms contain, in an intricate way, precise information on the intrinsic, geometrical and physical properties of the objects. Scattering theories, ever deepening, aim to provide dependable interpretation and prediction to the complicated interaction of electromagnetic radiation with matter. There are well-established multiple-scattering formulations based on classical electromagnetic theories. An example is the Generalized Multi-particle Mie-solution (GMM), which has recently been extended to a special version ̶ the GMM-PA approach, applicable to finite periodic arrays consisting of a huge number (e.g., >>106) of identical scattering centers [1]. The framework of the GMM-PA is nearly complete. When the size of the constituent unit scatterers becomes considerably small in comparison with incident wavelength, an appropriate array of such small element volumes may well be a satisfactory representation of a material entity having an arbitrary structure. X-ray diffraction is a powerful characterization tool used in a variety of scientific and technical fields, including material science. A diffraction pattern is nothing more than the spatial distribution of scattered intensity, determined by the distribution of scattering matter by way of its Fourier transform [1]. Since all linear dimensions entered into Maxwell's equations are normalized by wavelength, an analogy exists between optical and X-ray diffraction patterns. A large set of optical diffraction patterns experimentally obtained can be found in the literature [e.g., 2,3]. Theoretical results from the GMM-PA have been scrutinized using a large collection of publically accessible, experimentally obtained Fraunhofer diffraction patterns. As far as characteristic structures of the patterns are concerned, theoretical and experimental results are in uniform agreement; no exception has been found so far. Closely connected with the spatial distribution of scattered intensities are cross sections, such as for extinction, scattering, absorption, and radiation pressure, as a critical type of key quantity addressed in most theoretical and experimental studies of radiative scattering. Cross sections predicted from different scattering theories are supposed to be in general agreement. For objects of irregular shape, the GMM-PA solutions can be compared with the highly flexible Discrete Dipole Approximation (DDA) [4,5] when dividing a target to no more than ~106 unit cells. Also, there are different ways to calculate the cross sections in the GMM-PA, providing an additional means to examine the accuracy of the numerical solutions and to unveil potential issues concerning the theoretical formulations and numerical aspects. To solve multiple scattering by an assembly of material volumes through classical theories such as the GMM-PA, the radiative properties of the component scatterers, the complex refractive index in particular, must be provided as input parameters. When using a PA to characterize a material body, this involves the use of an adequate theoretical tool, an effective medium theory, to connect Maxwell's phenomenogical theory with the atomistic theory of matter. In the atomic theory, one regards matter as composed of interacting particles (atoms and molecules) embedded in the vacuum [6]. However, the radiative properties of atomic-scaled particles are known to be substantially different from bulk materials. Intensive research efforts in the fields of cluster science and nanoscience attempt to bridge the gap between bulk and atom and to understand the transition from classical to quantum physics. The GMM-PA calculations, which place virtually no restriction on the component-particle size, might help to gain certain insight into the transition.
Xu, Yu-Lin↗
F-region nightglow emissions of atomic oxygen. I - Theory.
Nightglow emission from atomic oxygen caused by dissociative recombination in F region
AIRGLOW↗
Physics through the 1990s: Atomic, molecular and optical physics
The volume presents a program of research initiatives in atomic, molecular, and optical physics. The current state of atomic, molecular, and optical physics in the US is examined with respect to demographics, education patterns, applications, and the US economy. Recommendations are made for each field, with discussions of their histories and the relevance of the research to government agencies. The section on atomic physics includes atomic theory, structure, and dynamics; accelerator-based atomic physics; and large facilities. The section on molecular physics includes spectroscopy, scattering theory and experiment, and the dynamics of chemical reactions. The section on optical physics discusses lasers, laser spectroscopy, and quantum optics and coherence. A section elucidates interfaces between the three fields and astrophysics, condensed matter physics, surface science, plasma physics, atmospheric physics, and nuclear physics. Another section shows applications of the three fields in ultra-precise measurements, fusion, national security, materials, medicine, and other topics.
Source record↗
Origin of medium-range atomic correlation in simple liquids: Density wave theory
The atomic pair-distribution function of simple liquid and glass shows exponentially decaying oscillations beyond the first peak, representing the medium-range order (MRO). The structural coherence length that characterizes the exponential decay increases with decreasing temperature and freezes at the glass transition. Conventionally, the structure of liquid and glass is elucidated by focusing on a center atom and its neighboring atom shell characterized by the short-range order (SRO) and describing the global structure in terms of overlapping local clusters of atoms as building units. However, this local bottom-up approach fails to explain the strong drive to form the MRO, which is different in nature from the SRO. We propose to add an alternative top-down approach based upon the density wave theory. In this approach, one starts with a high-density gas state and seeks to minimize the global potential energy in reciprocal space through density waves using the pseudopotential. The local bottom-up and global top-down driving forces are not mutually compatible, and the competition and compromise between them result in a final structure with the MRO. This even-handed approach provides a more intuitive explanation of the structure of simple liquid and glass.
42 ENGINEERING↗
f-Orbital Mixing in the Octahedral f 2 Compounds UX 6 2– [X = F, Br, Cl, I] and PrCl 6 3–
Understanding how interactions between the f orbitals and ligand orbitals in lanthanide and actinide systems affect their physical properties is the central issue in f-element chemistry. A wide variety of approaches including both theoretical and experimental tools have been used to study these relationships. Among the most widely used tools has been crystal field theory (CFT), which bridges theory and experiment in that it is a model based largely on atomic theory that is parametrized using experimental data. Crystal field theory is quite accurate for the lanthanides, due in part to the highly contracted nature of the 4f orbitals. For actinides, crystal field theory is less accurate, potentially due to the treatment of orbital mixing. In CFT, orbital mixing is handled implicitly by allowing the electron repulsion parameters (Slater F k parameters) and the spin–orbit coupling constant to vary. As a result, orbital mixing in CFT is isotropic in that the F k parameters and the spin–orbit coupling constant affect all f orbitals equally. This approximation works well for the lanthanides due to the limited degree of orbital mixing in these complexes. In actinide complexes, the 5f orbitals have greater overlap with the ligand orbitals, and this approximation is less accurate than in the lanthanides. In this work, we report a modification of CFT that includes the effect of orbital mixing on electron repulsion and spin–orbit coupling for each f orbital. The model is applied to the tetravalent uranium hexahalide dianions and PrCl 6 3– for which the energies of many low-lying excited states are known. The new model generally fits the data as well the traditional CFT although with fewer parameters. However, the new model does not fit the data better than the more complex CFT models of Faucher and co-workers. The results of the model show in detail how changes in overlap and orbital energies influence the energies of the bonding and antibonding orbitals.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Theory of direct scattering of neutral and charged atoms
The theory for direct elastic and inelastic collisions between composite atomic systems formulated within the framework of the Glauber approximation is presented. It is shown that the phase-shift function is the sum of a point Coulomb contribution and of an expression in terms of the known electron-hydrogen-atom and proton-hydrogen-atom phase shift function. The scattering amplitude is reexpressed, the pure Coulomb scattering in the case of elastic collisions between ions is isolated, and the exact optical profile function is approximated by a first-order expansion in Glauber theory which takes into account some multiple collisions. The approximate optical profile function terms corresponding to interactions involving one and two electrons are obtained in forms of Meijer G functions and as a one-dimensional integral, and for collisions involving one or two neutral atoms, the scattering amplitude is further reduced to a simple closed-form expression.
Franco, V.↗
Novel Instrumentation for Advanced Quantum Chromodynamics Studies with Flavor Sensitivity
The true nature of ordinary matter has always fascinated humankind, whose imagination has been pointed to the right direction since the 5th century BC with the first known atomic theory by Leucippus and Democritus. They described the matter as formed by small, invisible, indivisible, and eternal particles: the atoms. A long investigation followed them, including contributions from several of history?s greatest philosophers and scientists. The progress led to the understanding that atoms have an internal structure consisting of a central nucleus composed of protons and neutrons, surrounded by a cloud of electrons. About 50 years ago, scientists discovered that nucleons also have an internal structure. Through the Deep Inelastic Scattering (DIS) experiments, on which a lepton is scattered off a nucleon, it was possible to access the distribution of partons inside the nucleon along the longitudinal direction defined by the hard-scale probe. It was a crucial step in developing Quantum Chromodynamics (QCD), currently the best theory describing the subatomic matter. Ultimately, DIS was recognized as a limited tool to investigate the nucleon structure because it is mainly sensitive to observables at the probe?s energy scale. In recent decades, theoretical developments have allowed defining soft-scale observables by measuring more complex processes. Reactions such as Semi-Inclusive Deep Inelastic Scattering (SIDIS) with single or di-hadron production, can provide information about the momentum of parton inside the nucleon. In particular, polarized SIDIS allows access to the Transverse-Momentum-Dependent (TMD) parton distributions describing the correlations of the quark and gluon degrees of freedom in transverse momentum and spin. This study can provide three-dimensional imaging of nucleon structure and inner dynamics, as long as the hadronic component in the final state can be measured. Identifying the species of the produced particles provides information on the quark flavor and assumes a crucial role in this context. The thesis describes the work carried out by the author in preparing novel instrumentation for particle identification in the final state of DIS experiments, to support modern analysis of the parton dynamics within the basic confined object (nucleon) with flavor sensitivity. The work has been focused on the CLAS12 spectrometer in operation at Jefferson Laboratory (JLab), Newport News, VA, USA, and the ePIC experiment in preparation for the future Electron-Ion Collider (EIC) at Brookhaven National Laboratory (BNL), Long Island, NY, USA. CLAS12 is a fixed-target experiment using a 12 GeV beam of polarized electrons scattering off polarized nuclear targets. In 2018 and 2022, two Ring Imaging Cherenkov (RICH) detector modules were installed to improve the ?±/K± separation in the high-momentum region (3÷8 GeV/c) of the experiment. The author contributed to the assembly, installation, and com- missioning of the second RICH module, to the efficiency studies of the first module, and to the first SIDIS analysis with high-momentum kaons identified by the RICH. These studies led to the observation of the first spin asymmetry with high-momentum kaons from the CLAS12 experiment, and an initial assessment of the systematic error associated with the hadron identification. ePIC will be the first experiment at the future EIC, the new collider designed to expand the frontiers of QCD. The author was involved in the development of the dual-radiator Ring Imaging Cherenkov (dRICH). This detector will interpolate the measurements of the Cherenkov angles of photons produced by relativistic particles crossing two different radiators to identify charged hadrons. The author contributed to the studies conducted with the dRICH prototype, developing the reconstruction and analysis software and simulations, characterizing the aerogel radiator samples, and being responsible for the tracking system used during the beam tests. The performance obtained by the prototype has been progressively improved and the results are now comparable with the expectation derived from the simulation and satisfy the requirements of the experiment. In Chapter 1, the SIDIS theory is briefly introduced, outlying the connection with the experimental measurement. Chapter 2 includes the description of the CLAS12 RICH, its assembly and installation, and the efficiency study. In Chapter 3, the analysis of the Beam-Spin Asymmetry associated with SIDIS kaons is described. Chapter 4 describes the contribution to the dRICH for EIC, starting from a description of the ePIC experiment and focusing on the studies performed for the dRICH prototype. The conclusions of this work are summarized at the end.
Vallarino, Simone↗
Scattered-light scanner measurements of cryogenic liquid-jet breakup
The effect of highly turbulent Mach 1 gas flow and high thermal gradients on drop size measurements was investigated with a scattered light scanner. The instrument, developed at NASA-Lewis, was used to measure characteristic drop diameters or cyrogenic liquid sprays. By correcting for gas turbulence and thermal gradient affects, it was possible to obtain good reproducible data with the scattered light scanner. Tests were conducted primarily in the aerodynamic-stripping regime of liquid atomization and it was found that the loss of small droplets due to vaporization and dispersion had a marketed effect on drop size measurements. The nitrogen gas flow rate exponent of 1.33 is the same as that predicted by atomization theory for liquid jet breakup in high velocity gas flow. However, when the sprays were sampled farther downstream of the atomizer, at axial distances of 2.5 and 4.5 cm, the exponent for W sub n decreased 1.2 and 0.9, respectively. This was attributed to the loss of small droplets due to vaporization when values of downstream axial distances exceeded 1.3 cm.
Ingebo, Robert D.↗
Gas-phase flowrate effect on disintegrating cryogenic liquid-jets
Two phase liquid and gaseous nitrogen flow in a pneumatic two fluid atomizer was investigated. Characteristic dropsize for cryogenic sprays were measured with a scattered light scanning instrument developed at NASA-Lewis. Tests were conducted primarily in the aerodynamic stripping regime of liquid jet atomization. At a sampling distance of bar-x=1.3 cm, the Sauter mean, D(sub 32), and volume median, D(sub v.5), drop diameters were measured and correlated with nitrogen gas flowrate, W(sub n), to give the following expressions: D sub 32 to the -1=210W(sub n) to the -1.33 and D(sub v.5) to the -1=150 W(sub n to the -1.33, where reciprocal diameters and gas flowrate are in cm (-1) and g/sec, respectively. The exponent 1.33 for nitrogrn gas flowrate, W(sub n), is the same as that predicted by atomization theory for liquid-jet breakup in high velocity gasflow. When the spray was sampled at axial distances of bar-x=2.5 and 4.5 cm downstream of the atomizer, the exponent decreased to 1.2 and 0.9, respectively. This was attributed to the loss of small droplets due to their rapid vaporization.
Ingebo, Robert D.↗
Gas-phase flowrate effect on disintegrating cryogenic liquid-jets
Two phase liquid and gaseous nitrogen flow in a pneumatic two fluid atomizer was investigated. Characteristic dropsize for cryogenic sprays were measured with a scattered light scanning instrument developed at NASA-Lewis. Tests were conducted primarily in the aerodynamic stripping regime of liquid jet atomization. At a sampling distance of bar-x =1.3 cm, the Sauter mean, D(sub 32), and volume median, D(sub v.5), drop diameters were measured and correlated with nitrogen gas flowrate, W(sub n), to give the following expressions: D sub 32 to the -1=210W(sub n) to the -1.33 and D(sub v.5) to the -1=150 W(sub n to the -1.33, where reciprocal diameters and gas flowrate are in cm (-1) and g/sec, respectively. The exponent 1.33 for nitrogen gas flowrate, W(sub n), is the same as that predicted by atomization theory for liquid-jet breakup in high velocity gasflow. When the spray was sampled at axial distances of bar-x=2.5 and 4.5 cm downstream of the atomizer, the exponent decreased to 1.2 and 0.9, respectively. This was attributed to the loss of small droplets due to their rapid vaporization.
Ingebo, Robert D.↗
Shake-up and shake-off spectra in the electron capture decay of atomic $^7$Be
The most stringent laboratory-based experimental limits on the existence of sub-MeV sterile neutrinos are currently set by decay spectroscopy of radioactive $^7$Be embedded into superconducting sensors. The systematic uncertainties are dominated by the modeling of the electron shake-up and shake-off spectra that are not based on state-of-the-art atomic theory and do not include electron correlations or relativistic effects. We have used the multiconfiguration Dirac-Fock formalism to obtain correlated wavefunctions ab initio and compute all single and double shake processes in the electron capture decay of atomic $^7$Be. The simulations can explain some but not all of the observed spectral features, likely because the wave functions are modified by the Ta sensor material that the $^7$Be is embedded into. The new models also show that the L/K electron capture ratio of $^7$Be in Ta has previously been slightly underestimated revising the previous value of 0.070(7) to a new value of 0.0756(20).
Atomic Physics (physics.atom-ph)↗