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At least 163 records · Page 9

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NASA NTRS1975

The magnetic field of Mercury. I

An updated analysis and interpretation are presented of the magnetic field observations obtained during the Mariner 10 encounter with the planet Mercury on March 29, 1974. The combination of data relating to position of the detached bow shock wave and magnetopause and the geometry and magnitude of the magnetic field within the magnetosphere-like region surrounding Mercury lead to the conclusion that an internal planetary field exists with dipole moment approximately 5.1 times 10 to the 22nd G per cu cm. The dipole axis has a polarity sense similar to that of earth and is tilted 7 deg from the normal to Mercury's orbital plane. The magnetic field observations reveal a significant distortion of the modest Hermean field by the solar wind flow and the formation of a magnetic tail and neutral sheet which begins close to the planet on the night side. Presently, an active dynamo mechanism in the planetary interior appears to be favored in the interpretation of the field origin.

Ness, N. F.↗

NASA NTRS1976

Waves in the vicinity of the magnetopause

IMP 6 magnetic-field measurements demonstrate that the magnetopause is a complex variable boundary with few specific characteristics that persist from orbit to orbit. The appearance of the local magnetopause is determined largely by the boundary conditions imposed by the interplanetary field and the geomagnetic dipole. Magnitude changes across the magnetopause are frequently absent, and if concurrently the magnetosheath and magnetosphere fields also happen to be aligned, then the Chapman-Ferraro current sheet is absent. Ion-cyclotron waves are identified in the magnetosheath near the magnetopause. Similar waves near the proton gyrofrequency are frequently seen in the current sheet associated with a large-angle change at the boundary. Such waves may be important in the transfer of particles and momentum into the magnetosphere. Tailward propagating waves on the magnetopause boundary are found to be responsible for multiple crossings of the tail boundary at 32 earth radii. Monochromatic waves are occasionally seen in the magnetosphere at frequencies slightly below the proton gyrofrequency.

Fairfield, D. H.↗

NASA NTRS1977

Dipole gravitational radiation in Rosen's theory of gravity - Observable effects in the binary system PSR 1913+16

It is shown that Rosen's (1973) bimetric theory of gravity predicts the emission of dipole gravitational radiation from binary systems containing neutron stars, such as the binary pulsar PSR 1913+16, which causes rapid changes in orbital period. The theory also predicts sizable corrections to masses inferred from orbital data and periastron-shift data. It is demonstrated that this prediction is inconsistent with the observed upper limit on period changes unless the system consists of two neutron stars whose masses differ by less than 0.3 solar mass, or a neutron star of mass less than 0.4 solar mass and a companion which must be a rapidly rotating white dwarf or a helium main-sequence star. Because Rosen's theory is in agreement with all solar-system experiments to date, this represents a feasible test of its viability.

Will, C. M.↗

NASA NTRS1985

Identification and properties of molecular systems of potential use in solar-pumped lasers

The concepts and computational tools of theortical chemistry are used to investigate molecular properties needed in direct solar-pumped lasers. Compounds of the type RR'CXY, with R and R' organic groups, and X and Y halide atoms were identified as likely candidates because of their highly enhanced absorption coefficients over compounds with a single halide atom. The use of a combination of vibrational excitation followed by electronic excitation to enhance quantum yields at certain wavelengths is indicated. A self-consistent eikonal approximation to state-to-state transitions was tested for CH3I and is useful for other problems involving electronic energy and charge transfer. An approach to calculate potential energy surfaces and transition dipoles was developed which is based on the generation of eigenstates of the nonrelativisitc Hamiltonian followed by incorporation of the spin-orbit coupling by configuration interaction.

Micha, D. A.↗

NASA NTRSDate not supplied

Science Conops for Application of Sport Mission Data to Study Large (~1000KN) Ionospheric Plasma Depletions

The Scintillation Prediction Observations Research Task (SPORT) mission is a single 6U CubeSat space weather satellite planned for an October 2022 launch into an ISS-like orbit. The primary purpose of the SPORT mission is to determine the longitudinal effects on equatorial plasma bubble (EPB) growth resulting from the offset dipole magnetic field of the Earth. By combining field and plasma measurements from SPORT with other low-altitude (i.e., alt < 1000 km) spacecraft, it is possible to investigate large-scale (> 1000 km) EPB structures. The types of investigation made possible by measurements from SPORT and other contemporaneous missions include 1) dynamics of depleted magnetic flux tubes; 2) dynamics of field-aligned EPB expansion versus propagation speed; 3) EPB vertical extent; and 4) EPB temporal evolution. To support these investigation types, the respective modes of conjunctions are: 1) simultaneous intersection of a magnetic flux tube; 2) intersection of magnetic flux tube separated in time; 3) Simultaneous Latitude/Longitude position conjunction; and 4) Non-simultaneous latitude/longitude position conjunction. This paper will summarize the SPORT satellite and data used for Science CONOPS to accomplish these objectives.

Scintillation↗

NASA NTRS2022

Science CONOPS for Application of Sport Mission Data to Study Large (~1000KM) Ionospheric Plasma Depletions

Ionospheres↗

NASA NTRS1990

Improved model for solar cosmic ray exposure in manned Earth orbital flights

A calculational model is derived for use in estimating Solar cosmic ray exposure to critical body organs in low-Earth orbit at the center of a large spherical shield of fixed thickness. The effects of the Earth's geomagnetic field and the astronauts' self-shielding are evaluated explicitly. The geomagnetic field model is an approximate tilted eccentric dipole with geomagnetic storms represented as a uniform-impressed field. The storm field is related to the planetary geomagnetic index K(sub p). The code is applied to the Shuttle geometry using the Shuttle mass distribution surrounding two locations on the flight deck. The Shuttle is treated as pure aluminum and the astronaut as soft tissue. Short-term, average fluence over a single orbit is calculated as a function of the location of the lines of nodes or long-term averages over all lines of nodes for a fixed inclination.

Wilson, John W.↗

DOE OSTI2021

Probing the Dipole-Bound State in the 9-Phenanthrolate Anion by Photodetachment Spectroscopy, Resonant Two-Photon Photoelectron Imaging, and Resonant Photoelectron Spectroscopy

Valence-bound anions with a dipolar core can support dipole-bound states (DBSs) below the electron detachment threshold. The highly diffuse DBS observed is usually of σ symmetry with an s-like orbital. Recently, a π-type DBS was observed experimentally in the 9-anthrolate anion (9AT – ) and it was shown to be stabilized due to the large anisotropic polarizability of the 9AT core. To confirm the general existence of π-DBS and its structural dependence, here we report an investigation of the 9-phenanthrolate anion (9PT – ), which has a different structure and lower symmetry than 9AT – . Photodetachment spectroscopy revealed a DBS 257 cm -1 below the detachment threshold of 9PT – at 19,627 cm -1 (2.4334 eV). Resonant two-photon photoelectron imaging indeed showed a π symmetry for the DBS. Similar to that observed in 9AT – , the π-DBS in 9PT – is also stabilized by the anisotropic polarizability of the 9PT core and accessed via non-adiabatic population transfer from the initially populated σ-DBS. Photodetachment spectroscopy unveiled nine above-threshold vibrational resonances of the DBS, resulting in nine highly non-Franck-Condon resonant photoelectron spectra by tuning the detachment laser to the vibrational resonances. In conclusion, the combination of photodetachment spectroscopy and resonant photoelectron spectroscopy allowed frequencies for nine vibrational modes of the 9-phenathroxy radical to be measured, including the six lowest frequency bending modes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1975

ATS-6 - UCLA fluxgate magnetometer

A summary of the design of the University of California at Los Angeles' fluxgate magnetometer is presented. Instrument noise in the bandwidth 0.001 to 1.0 Hz is of order 85 m gamma. The DC field of the spacecraft transverse to the earth-pointing axis is 1.0 + or - 21 gamma in the X direction and -2.4 + or - 1.3 gamma in the Y direction. The spacecraft field parallel to this axis is less than 5 gamma. The small spacecraft field has made possible studies of the macroscopic field not previously possible at synchronous orbit. At the 96 W longitude of Applications Technology Satellite-6 (ATS-6), the earth's field is typically inclined 30 deg to the dipole axis at local noon. Most perturbations of the field are due to substorms. These consist of a rotation in the meridian to a more radial field followed by a subsequent rotation back. The rotation back is normally accompanied by transient variations in the azimuthal field. The exact timing of these perturbations is a function of satellite location and the details of substorm development.

Mcpherron, R. L.↗

NASA NTRS1979

Quantum-mechanical calculation of three-dimensional atom-diatom collisions in the presence of intense laser radiation

A formalism is presented for describing the collision of fluorine with the hydrogen molecule in the presence of intense radiation. For a laser frequency on the order of the spin-orbit splitting of fluorine, the interaction of the molecular system with the radiation occurs at relatively long range where, for this system, the electric dipole is vanishingly small. Hence the interaction occurs due to the magnetic dipole coupling. Even so, at low collision energies a substantial enhancement of the quenching cross section is found for a radiation intensity of 10 to the 11th W/sq cm.

Devries, P. L.↗

NASA NTRS1986

Theoretical dipole moments for the first-row transition metal hydrides

Spectroscopic parameters (D sub e, r sub e, mu) are determined for the first-row transition metal hydrides using better than DZP basis sets at the modified coupled pair functional (MCPF) level. Extensive comparisons between MCPF and complete-active space self-consistent field (CASSCF)/MRCI calculations with natural orbital iterations, and studies with more extensive basis sets, show this level of treatment to supply an accurate and cost-effective treatment of these systems. For the transition metal hydrides, the bonding can arise from either the 3d(n)4s(2) or 3d(n + 1)4s(1) atomic asymptotes, or a mixture of both. Since the dipole moment arising from these two bonding mechanisms is very different, the dipole moment is found to be directly related to the 3d population. Thus, the magnitude of the dipole moments provides a sensitive test of the wave function, and gives insight into the nature of the bonding.

Chong, D. P.↗

DOE OSTI2022

Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations

The high computational scaling with the basis set size and the number of correlated electrons is a bottleneck limiting applications of coupled cluster algorithms, in particular for calculations based on two- or four-component relativistic Hamiltonians, which often employ uncontracted basis sets. This problem may be alleviated by replacing canonical Hartree–Fock virtual orbitals by natural orbitals (NOs). Here, in this paper, we describe the implementation of a module for generating NOs for correlated wavefunctions and, in particular, second order Møller–Plesset perturbation frozen natural orbitals (MP2FNOs) as a component of our novel implementation of relativistic coupled cluster theory for massively parallel architectures [Pototschnig et al. J. Chem. Theory Comput. 17, 5509, (2021)]. Our implementation can manipulate complex or quaternion density matrices, thus allowing for the generation of both Kramers-restricted and Kramers-unrestricted MP2FNOs. Furthermore, NOs are re-expressed in the parent atomic orbital (AO) basis, allowing for generating coupled cluster singles and doubles NOs in the AO basis for further analysis. By investigating the truncation errors of MP2FNOs for both the correlation energy and molecular properties—electric field gradients at the nuclei, electric dipole and quadrupole moments for hydrogen halides HX (X = F–Ts), and parity-violating energy differences for H 2 Z 2 (Z = O–Se)—we find MP2FNOs accelerate the convergence of the correlation energy in a roughly uniform manner across the Periodic Table. It is possible to obtain reliable estimates for both energies and the molecular properties considered with virtual molecular orbital spaces truncated to about half the size of the full spaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Dipole ladders with large Hubbard interaction in a moiré exciton lattice

Two-dimensional semiconductor moiré superlattices have emerged as a powerful platform for engineering correlated electronic phenomena. On the other hand, optical excitation creates charge neutral interlayer excitons with an out-of-plane electric dipole. Strong onsite dipole–dipole interaction promises the formation of correlated bosonic states, akin to the Mott states of electrons, but has not yet been demonstrated. Here we report a large interaction between excitons occupying the same moiré lattice site—characterized by the Hubbard U parameter—and consequent dipole ladders with spin- and electron-filling dependence in WSe 2 /WS 2 moiré superlattices. Photoluminescence measurements show successive peaks emerging with an energy separation of around 34 meV above the ground state as the exciton density is increased. This corresponds to the sequential injection of excitons into a single site with an energy cost to overcome the large exciton Hubbard U, forming a dipole ladder. Based on findings of local magnetic moments at two holes per moiré cell, we show that excitons can also fill a second moiré orbital, establishing the two-orbital nature of the moiré potential landscape. Our results show that the Bose–Hubbard model with possible exciton crystal phases can be investigated in interacting opto-moiré quantum matter.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Ground state property calculations of LiH n complexes using IBM Qiskit’s quantum simulator

In this study, the variational quantum eigensolver (VQE) on a quantum simulator is used in calculating ground state electronic structure properties of the LiH n , n = 1–3, complexes including their singly charged ions. Results calculated using classical electronic structure algorithms are also included. We investigate the use of the unitary coupled cluster with singles and doubles (UCCSD) Ansatz using VQE within Qiskit and compare results to full configuration interaction (FCI) calculations. Computed ground state energies, electron affinities, ionization potentials, and dipole moments are considered. We report the first-of-its-kind simulated quantum computing results of selected LiH n species and use the parity orbital to qubit mapping scheme. We find that VQE/UCCSD results are comparable to classical coupled clusters with singles and doubles for all considered systems with respect to FCI. A VQE calculation cost evaluation is included in which we evaluate performance using both Jordan–Wigner and parity orbital to qubit mapping schemes. We also discuss some of the current limitations of utilizing VQE for the study of chemical systems.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1977

Gravitational radiation from binary systems in alternative metric theories of gravity - Dipole radiation and the binary pulsar

The generation of gravitational radiation in several currently viable metric theories of gravitation (Brans-Dicke, Rosen, Ni, and Lightman-Lee) is analyzed, and it is shown that these theories predict the emission of dipole gravitational radiation from systems containing gravitationally bound objects. In the binary system PSR 1913 + 16, this radiation results in a secular change in the orbital period of the system with a nominal magnitude of 3 parts in 100,000 per year. The size of the effect is proportional to the reduced mass of the system, to the square of the difference in (self-gravitational energy)/(mass) between the two components of the system, and to a parameter, xi, whose value varies from theory to theory. In general relativity xi equals 0, in Rosen's (1973) theory xi equals -20/3, and in Ni's (1973) theory xi equals -400/3. The current upper limit on such a secular period change is one part in 1 million per year. It is shown that further observations of the binary system that tighten this limit and that establish the masses of the components and the identity of the companion may provide a crucial test of otherwise viable alternatives to general relativity.

Will, C. M.↗

NASA NTRS1986

N(+)-N and O(+)-O interaction energies, dipole transition moments, and transport cross sections

Complete sets of ion-atom interaction energies have been computed for nitrogen and oxygen with accurate large scale structure calculations. The computed energies agree well with the accurate potential curves available from spectroscopic measurement. The state functions from the nitrogen calculations have been applied to determine the transition moment for all allowed dipole transitions. These results can be combined to compute a detailed radiation spectrum such as that required to define the highly nonequilibrium environment of aeroassisted orbital transfer vehicle (AOTV). The long-range interaction energies have been used to determine the ion-atom resonance charge exchange cross sections that are important for transport processes such as diffusion. A calculation to determine reliable transport properties for energies that include the AOTV temperature range from these computed properties is described.

Partridge, H.↗

NASA NTRS1988

Core-core and core-valence correlation

The effect of (1s) core correlation on properties and energy separations was analyzed using full configuration-interaction (FCI) calculations. The Be 1 S - 1 P, the C 3 P - 5 S and CH+ 1 Sigma + or - 1 Pi separations, and CH+ spectroscopic constants, dipole moment and 1 Sigma + - 1 Pi transition dipole moment were studied. The results of the FCI calculations are compared to those obtained using approximate methods. In addition, the generation of atomic natural orbital (ANO) basis sets, as a method for contracting a primitive basis set for both valence and core correlation, is discussed. When both core-core and core-valence correlation are included in the calculation, no suitable truncated CI approach consistently reproduces the FCI, and contraction of the basis set is very difficult. If the (nearly constant) core-core correlation is eliminated, and only the core-valence correlation is included, CASSCF/MRCI approached reproduce the FCI results and basis set contraction is significantly easier.

Bauschlicher, Charles W., Jr.↗

DOE OSTI2022

Evolution of low-lying M1 modes in germanium isotopes

Magnetic dipole strength functions are determined for the series of germanium isotopes from N=Z=32 to N = 48 on the basis of a large number of transition strengths calculated within the shell model. The evolution of the strength with increasing neutron number in the 1g 9/2 orbital is analyzed. A bimodal structure comprising an enhancement toward low transition energy and a resonance in the region of the scissors mode is identified. The low-energy enhancement is strongest near closed shells, in particular at the almost completely filled 1g 9/2 orbital, while the scissorslike resonance is most pronounced in the middle of the open shell, which correlates with the magnitude of the also deduced electric quadrupole transition strengths. The results are consistent with previous findings for the shorter series of iron isotopes and prove the occurrence and correlation of the two low-lying magnetic dipole modes as a global structural feature.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗