Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Energy levels”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Calculating splittings between energy levels of different symmetry using path-integral methods

It is well known that path-integral methods can be used to calculate the energy splitting between the ground and the first excited state. Here we show that this approach can be generalized to give the splitting patterns between all the lowest energy levels from different symmetry blocks that lie below the first-excited totally symmetric state. We demonstrate this property numerically for some two-dimensional models. The approach is likely to be useful for computing rovibrational energy levels and tunnelling splittings in floppy molecules and gas-phase clusters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces

A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1 b ₁ energy level in water. The application to the specific cases of nonpolar (101¯0 ) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation and the dynamical fluctuations in the interface Zn-O and O-H bond orientations. As a result, these effects contribute up to 0.5 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Calculation of energy levels, lifetimes and radiative data for La XXIX to Sm XXXIV

Highlights: • Lowest 27 levels for La XXIX to Sm XXXIV are calculated. • Radiative data for E1, E2, M1 and M2 transitions within lowest 27 levels are presented. • Effect of nuclear charge on the transition wavelength of allowed EUV transitions is studied graphically. • Effect of nuclear charge on transition probability of allowed EUV transitions is studied graphically. • Lifetimes for lowest 27 fine structure levels are provided. We present the most comprehensive atomic data for La XXIX to Sm XXXIV with single electron excitation from M-shell to N-shell and N-shell to higher shells. We have presented energy levels, lifetimes and radiative data using Multi-configuration Dirac–Fock (MCDF) method for the lowest 27 states belonging to the configuration 3d{sup 10}4l (l=0,1,2,3), 3d{sup 10}5l (l=0,1,2,3,4), 3d{sup 10}6l (l=0,1,2,3,4) and 3d{sup 9}4s{sup 2}. We have also considered relativistic effects by incorporating quantum electrodynamics (QED) and Breit corrections. We have made comparisons of our presented results with available theoretical as well as experimental results and a good agreement is achieved. Further, we have also reported energy levels by performing distorted wave calculations with fully relativistic flexible atomic code (FAC). The calculations match well with MCDF results. Additionally, we have investigated the effect of nuclear charge on transition wavelength and radiative rates for strong Extreme Ultraviolet (EUV) transitions from n=4→4. We believe that our reported data in this work may be useful in various applications of lanthanide ions related to broad area of research such as applied physics, laser physics and astrophysics etc.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Dosimetric analysis of testicular doses in prostate intensity-modulated and volumetric-modulated arc radiation therapy at different energy levels

The aim of this study is to evaluate the incidental testicular doses during prostate radiation therapy with intensity-modulated radiotherapy (IMRT) and volumetric-modulated arc radiotherapy (VMAT) at different energies. Dosimetric data of 15 patients with intermediate-risk prostate cancer who were treated with radiotherapy were analyzed. The prescribed dose was 78 Gy in 39 fractions. Dosimetric analysis compared testicular doses generated by 7-field intensity-modulated radiotherapy and volumetric-modulated arc radiotherapy with a single arc at 6, 10, and 15 MV energy levels. Testicular doses calculated from the treatment planning system and doses measured from the detectors were analyzed. Mean testicular doses from the intensity-modulated radiotherapy and volumetric-modulated arc radiotherapy per fraction calculated in the treatment planning system were 16.3 ± 10.3 cGy vs 21.5 ± 11.2 cGy (p = 0.03) at 6 MV, 13.4 ± 10.4 cGy vs 17.8 ± 10.7 cGy (p = 0.04) at 10 MV, and 10.6 ± 8.5 cGy vs 14.5 ± 8.6 cGy (p = 0.03) at 15 MV, respectively. Mean scattered testicular doses in the phantom measurements were 99.5 ± 17.2 cGy, 118.7 ± 16.4 cGy, and 193.9 ± 14.5 cGy at 6, 10, and 15 MV, respectively, in the intensity-modulated radiotherapy plans. In the volumetric-modulated arc radiotherapy plans, corresponding testicular doses per course were 90.4 ± 16.3 cGy, 103.6 ± 16.4 cGy, and 139.3 ± 14.6 cGy at 6, 10, and 15 MV, respectively. In conclusions, this study was the first to measure the incidental testicular doses by intensity-modulated radiotherapy and volumetric-modulated arc radiotherapy plans at different energy levels during prostate-only irradiation. Higher photon energy and volumetric-modulated arc radiotherapy plans resulted in higher incidental testicular doses compared with lower photon energy and intensity-modulated radiotherapy plans.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2012

Energy levels, oscillator strengths and transition probabilities for Si-like P II, S III, Cl IV, Ar V and K VI

Fine-structure calculations of energy levels, oscillator strengths, and transition probabilities for transitions among the terms belonging to 3s{sup 2}3p{sup 2}, 3s3p{sup 3}, 3s{sup 2}3p3d, 3s{sup 2}3p4s, 3s{sup 2}3p4p, 3s{sup 2}3p4d, 3s{sup 2}3p5s and 3s{sup 2}3p5p configurations of silicon-like ions P II, S III, Cl IV, Ar V and K VI have been calculated using configuration-interaction version 3 (CIV3). We compared our data with the available experimental data and other theoretical calculations. Most of our calculations of energy levels and oscillator strengths (in length form) show good agreement with both experimental and theoretical data. Lifetimes of the excited levels are also given.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Electronic structure evolution and energy level alignment at C{sub 60}/4,4′-cyclohexylidenebis[N,N-bis(4-methylphenyl) benzenamine]/MoO{sub x}/indium tin oxide interfaces

The electronic structure evolution and energy level alignment have been investigated at interfaces comprising fullerene (C{sub 60})/4,4′-cyclohexylidenebis[N,N-bis(4-methylphenyl) benzenamine] (TAPC)/ molybdenum oxide (MoO{sub x})/ indium tin oxide with ultraviolet photoemission spectroscopy and inverse photoemission spectroscopy. With deposition of TAPC upon MoO{sub x}, a dipole of 1.58 eV was formed at the TAPC/MoO{sub x} interface due to electron transfer from TAPC to MoO{sub x}. The highest occupied molecular orbital (HOMO) onset of TAPC was pinned closed to the Fermi level, leading to a p-doped region and thus increasing the carrier concentration at the very interface. The downward band bending and the resulting built-in field in TAPC were favorable for the hole transfer toward the TAPC/MoO{sub x} interface. The rigid downward shift of energy levels of TAPC indicated no significant interface chemistry at the interface. With subsequent deposition of C{sub 60} on TAPC, a dipole of 0.27 eV was observed at the C{sub 60}/TAPC heterojunction due to the electron transfer from TAPC to C{sub 60}. This led to a drop of the HOMO of TAPC near the C{sub 60}/TAPC interface, and hence further enhanced the band bending in TAPC. The band bending behavior was also observed in C{sub 60}, similarly creating a built-in field in C{sub 60} film and improving the electron transfer away from the C{sub 60}/TAPC interface. It can be deduced from the interface analysis that a promising maximum open circuit voltage of 1.5 eV is achievable in C{sub 60}/TAPC-based organic photovoltaic cells.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

NEW Fe I LEVEL ENERGIES AND LINE IDENTIFICATIONS FROM STELLAR SPECTRA

The spectrum of the Fe I atom is critical to many areas of astrophysics and beyond. Measurements of the energies of its high-lying levels remain woefully incomplete, however, despite extensive laboratory and solar analysis. In this work, we use high-resolution archival absorption-line ultraviolet and optical spectra of stars whose warm temperatures favor moderate Fe I excitation. We derive the energy for a particular upper level in Kurucz's semiempirical calculations by adopting a trial value that yields the same wavelength for a given line predicted to be about as strong as that of a strong unidentified spectral line observed in the stellar spectra, then checking the new wavelengths of other strong predicted transitions that share the same upper level for coincidence with other strong observed unidentified lines. To date, this analysis has provided the upper energies of 66 Fe I levels. Many new energy levels are higher than those accessible to laboratory experiments; several exceed the Fe I ionization energy. These levels provide new identifications for over 2000 potentially detectable lines. Almost all of the new levels of odd parity include UV lines that were detected but unclassified in laboratory Fe I absorption spectra, providing an external check on the energy values. We motivate and present the procedure, provide the resulting new energy levels and their uncertainties, list all the potentially detectable UV and optical new Fe I line identifications and their gf values, point out new lines of astrophysical interest, and discuss the prospects for additional Fe I energy level determinations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Photoluminescence properties and energy levels of RE (RE = Pr, Sm, Er, Tm) in layered-CaZnOS oxysulfide

RE{sup 3+} (RE = Pr, Sm, Er, Tm)-activated CaZnOS samples were prepared by a solid-state reaction method at high temperature, and their photoluminescence properties were investigated. Doping with RE{sup 3+} (RE = Pr, Sm, Er, Tm) into layered-CaZnOS resulted in typical RE{sup 3+} (RE = Pr, Sm, Er, Tm) f-f line absorptions and emissions, as well as the charge transfer band of Sm{sup 3+} at about 3.3 eV. The energy level scheme containing the position of the 4f and 5d levels of all divalent and trivalent lanthanide ions with respect to the valence and conduction bands of CaZnOS has been constructed based on the new data presented in this work, together with the data from literature on Ce{sup 3+} and Eu{sup 2+} doping in CaZnOS. The detailed energy level scheme provides a platform for interpreting the optical spectra and could be used to comment on the valence stability of the lanthanide ions in CaZnOS.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Proton Decay of 21 Na for 20 Ne Energy Levels

The 24 Mg(p,α) 21 Na transfer reaction has been previously studied for a spectroscopic study of 21 Na. In this follow-up analysis, the proton decays of the excited states of the radionuclide 21 Na, which were measured simultaneously, are reported. By investigating the coincidence between the reaction α-particles and decay protons, we were able to identify three groups of events that are associated with the energy levels in 20 Ne. The 20 Ne excitation energy plot was obtained as a result. Here, the four lowest known energy levels in 20 Ne (the ground state and excited states at E x = 1.633, 4.247 and 4.966 MeV) were clearly observed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Energy levels, lifetimes and radiative rates for transitions in the bromine isoelectronic sequence La XXIII-Dy XXXII, W XL

Using the multiconfiguration Dirac–Fock method, calculations for the lowest 62 levels of the ([Ar] 3d{sup 10})4s{sup 2}4p{sup 5}, ([Ar] 3d{sup 10})4s{sup 2}4p{sup 3}4d{sup 2}, ([Ar] 3d{sup 10})4s{sup 2}4p{sup 4}4d, ([Ar] 3d{sup 10})4s4p{sup 6}, and ([Ar] 3d{sup 10})4s4p{sup 5}4d configurations are performed for the bromine isoelectronic sequence La XXIII-Dy XXXII, W XL. Results of energy levels, lifetimes, wavelengths, and electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole radiative rates are presented. In order to assess the accuracy of results, independent calculations for W XL have been carried out using the many-body perturbation theory (MBPT) method. Comparisons are made with available theoretical results from other calculations and the observed values of the Atomic Spectra Database of the National Institute of Standards and Technology. Energy levels are estimated to be accurate to better than 1%, and radiative rates (and lifetimes) are accurate to better than 20% for a majority of strong transitions. These results should be useful in many applications of lanthanide ions related to broad area of research such as applied physics, laser physics and fusion science.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Energy levels and radiative rates for Cr-like Cu VI and Zn VII

Energy levels and radiative rates (A-values) for transitions in Cr-like Cu VI and Zn VII are reported. These data are determined in the quasi-relativistic approach (QR), by employing a very large configuration interaction (CI) expansion which is highly important for these ions. No radiative rates are available in the literature to compare with our results, but our calculated energies are in close agreement with those compiled by NIST and other available theoretical data, for a majority of the levels. The A-values (and resultant lifetimes) are listed for all significantly contributing E1, E2 and M1 radiative transitions among the energetically lowest 322 levels of each ion.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1987

Spectra and energy levels of Cu XXII, Cu XXIII, Cu XXIV, and Cu XXV

Transitions in highly ionized copper in the wavelength range 65-121 A have been identified in spectra recorded at the University of Rochester's 24-beam Omega laser facility. Wavelengths and energy levels are presented for oxygenlike Cu XXII, nitrogenlike Cu XXII, carbonlike Cu XXIV, and boronlike Cu XXV. The wavelengths of magnetic dipole transitions within the ground configurations are predicted from the energy levels.

Ekberg, J. O.↗
NASA NTRS2013

Extension of a Kinetic Approach to Chemical Reactions to Electronic Energy Levels and Reactions Involving Charged Species With Application to DSMC Simulations

The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. Recently introduced molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties are extended in the current work to include electronic energy level transitions and reactions involving charged particles. These extensions are shown to agree favorably with reported transition and reaction rates from the literature for nearequilibrium conditions. Also, the extensions are applied to the second flight of the Project FIRE flight experiment at 1634 seconds with a Knudsen number of 0.001 at an altitude of 76.4 km. In order to accomplish this, NASA's direct simulation Monte Carlo code DAC was rewritten to include the ability to simulate charge-neutral ionized flows, take advantage of the recently introduced chemistry model, and to include the extensions presented in this work. The 1634 second data point was chosen for comparisons to be made in order to include a CFD solution. The Knudsen number at this point in time is such that the DSMC simulations are still tractable and the CFD computations are at the edge of what is considered valid because, although near-transitional, the flow is still considered to be continuum. It is shown that the inclusion of electronic energy levels in the DSMC simulation is necessary for flows of this nature and is required for comparison to the CFD solution. The flow field solutions are also post-processed by the nonequilibrium radiation code HARA to compute the radiative portion of the heating and is then compared to the total heating measured in flight.

Liechty, Derek S.↗
NASA NTRS2014

Extension of a Kinetic Approach to Chemical Reactions to Electronic Energy Levels and Reactions Involving Charged Species with Application to DSMC Simulations

The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. Recently introduced molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties are extended in the current work to include electronic energy level transitions and reactions involving charged particles. These extensions are shown to agree favorably with reported transition and reaction rates from the literature for near-equilibrium conditions. Also, the extensions are applied to the second flight of the Project FIRE flight experiment at 1634 seconds with a Knudsen number of 0.001 at an altitude of 76.4 km. In order to accomplish this, NASA's direct simulation Monte Carlo code DAC was rewritten to include the ability to simulate charge-neutral ionized flows, take advantage of the recently introduced chemistry model, and to include the extensions presented in this work. The 1634 second data point was chosen for comparisons to be made in order to include a CFD solution. The Knudsen number at this point in time is such that the DSMC simulations are still tractable and the CFD computations are at the edge of what is considered valid because, although near-transitional, the flow is still considered to be continuum. It is shown that the inclusion of electronic energy levels in the DSMC simulation is necessary for flows of this nature and is required for comparison to the CFD solution. The flow field solutions are also post-processed by the nonequilibrium radiation code HARA to compute the radiative portion.

Liechty, Derek S.↗
DOE OSTI2013

4f and 5d energy levels of the divalent and trivalent lanthanide ions in M{sub 2}Si{sub 5}N{sub 8} (M=Ca, Sr, Ba)

Optical data of Sm, Tb and Yb doped Ca{sub 2}Si{sub 5}N{sub 8} and Sr{sub 2}Si{sub 5}N{sub 8} phosphors that have been prepared by solid-state synthesis, are presented. Together with luminescence data from literature on Ce{sup 3+} and Eu{sup 2+} doping in the M{sub 2}Si{sub 5}N{sub 8} (M=Ca, Sr, Ba) hosts, energy level schemes were constructed showing the energy of the 4f and 5d levels of all divalent and trivalent lanthanide ions relative to the valence and conduction band. The schemes were of great help in interpreting the optical data of the lanthanide doped phosphors and allow commenting on the valence stability of the ions, as well as the stability against thermal quenching of the Eu{sup 2+}d-f emission. Tb{sup 3+} substitutes on both a high energy and a low energy site in Ca{sub 2}Si{sub 5}N{sub 8}, due to which excitation at 4.77 eV led to emission from both the {sup 5}D{sub 3} and {sup 5}D{sub 4} levels, while excitation at 4.34 eV gave rise to mainly {sup 5}D{sub 4} emission. Doping with Sm resulted in typical Sm{sup 3+}f-f line absorption, as well as an absorption band around 4.1 eV in Ca{sub 2}Si{sub 5}N{sub 8} and 3.6 eV in Sr{sub 2}Si{sub 5}N{sub 8} that could be identified as the Sm{sup 3+} charge transfer band. Yb on the other hand was incorporated in both the divalent and the trivalent state in Ca{sub 2}Si{sub 5}N{sub 8}. - Graphical abstract: Energy level schemes showing the 4f ground states of the trivalent ( Black-Down-Pointing-Small-Triangle ) and divalent ( Black-Up-Pointing-Small-Triangle ) lanthanide ions and lowest energy 5d states of the trivalent ({nabla}) and divalent ({Delta}) ions with respect to the valence and conduction bands of Ca{sub 2}Si{sub 5}N{sub 8} (left) and Sr{sub 2}Si{sub 5}N{sub 8} (right). Highlights: Black-Right-Pointing-Pointer Construction of energy level schemes of all lanthanides within the M{sub 2}Si{sub 5}N{sub 8} hosts. Black-Right-Pointing-Pointer Construction was done by analyzing existing as well as new spectroscopic data. Black-Right-Pointing-Pointer Tb{sup 3+}d-f emission from two different Ca sites in Ca{sub 2}Si{sub 5}N{sub 8} has been observed. Black-Right-Pointing-Pointer Observation of the Sm{sup 3+} charge transfer band in Ca{sub 2}Si{sub 5}N{sub 8} and Sr{sub 2}Si{sub 5}N{sub 8}. Black-Right-Pointing-Pointer Ytterbium has been found in the divalent and trivalent state in Ca{sub 2}Si{sub 5}N{sub 8}.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Continuum and three-nucleon force effects on Be 9 energy levels

In this paper, we extend the recently proposed ab initio no-core shell model with continuum to include three-nucleon (3N) interactions beyond the few-body domain. The extended approach allows for the assessment of effects of continuum degrees of freedom as well as of the 3N force in ab initio calculations of structure and reaction observables of p- and lower-sd-shell nuclei. As a first application we concentrate on energy levels of the 9 Be system for which all excited states lie above the n- 8 Be threshold. For all energy levels, the inclusion of the continuum significantly improves the agreement with experiment, which was an issue in standard no-core shell model calculations. Furthermore, we find the proper treatment of the continuum indispensable for reliable statements about the quality of the adopted 3N interaction from chiral effective field theory. Finally, in particular, we find the 1/2 + resonance energy, which is of astrophysical interest, in good agreement with experiment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗