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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.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Accurate Quartic Force Fields and Vibrational Frequencies for HCN and HNC

The quartic force fields of HCN and HNC are determined using atomic natural orbital one-particle basis sets of spdf/spd and spdfg/spdf quality in conjunction with the CCSD(T) electron correlation method (singles and doubles coupled-cluster theory plus a perturbation estimate of the effects of connected triple excitations). The HCN force field is in good agreement with a recent experimentally derived force field and also with the force field recently computed by Wong and Bacskay. On the basis of the good agreement obtained for HCN, it is argued that the ab initio quartic force field for HNC is superior to a prior force field derived from experiment. The harmonic frequencies of HNC are predicted to be 3822 +/- 10, 472 +/- 5, and 2051 +/- 10 cm(exp -1) for omega(sub 1), omega(sub 2), and omega(sub 3), respectively; the experimentally derived values are above these values and fall outside the estimated uncertainties. Using the quartic force field, spectroscopic constants are predicted for HNC based on a vibrational second-order perturbation theory analysis. It is also asserted that the gas-phase fundamental nu(sub 3) for HNC is slightly lower than the matrix isolation value. The range of validity of the quartic force fields is investigated by comparison of variational vibrational energies computed with the quartic force fields to those obtained from our recently reported global HCN/HNC potential energy surface and also to experimental data.

Lee, Timothy J.↗
NASA NTRS1995

STS-84 Day 08 Highlights

On this eighth day of the STS-84 mission, the flight crew, Cmdr. Charles J. Precourt, Pilot Eileen M. Collins, Payload Cmdr, Jean-Francois Clervoy (ESA), Mission Specialists Edward T. Lu, Carlos I. Noriega, Elena V. Kondakova, Jerry M. Linenger (download), and C. Michael Foale (upload) sing 'The Cosmonauts' Song' to Mir-23 crew members Vasily Tsibliev, Alexander Lazutkin and astronaut Mike Foale, who is beginning his four-month research mission on Mir. Foale and his new crewmates played music as Atlantis departed following the joint phase of the flight. Atlantis' undocking from Mir was modified from previous joint missions in that a flyaround of the station for photographic purposes was not conducted. Instead, Pilot Eileen Collins guided Atlantis below the Mir after the two spacecraft completed their physical separation, stopping three times at distances of 90, 300 and 1,500 feet to collect data from a European sensor device designed to assist future rendezvous of a proposed European Space Agency resupply vehicle with the International Space Station. Once the data collection was completed, the shuttle took advantage of natural orbital mechanics to drift beneath and out in front of Mir.

Source record↗
NASA NTRS1995

Ab Initio Characterization of Triatomic Bromine Molecules of Potential Interest in Stratospheric Chemistry

The equilibrium structures, harmonic vibrational frequencies, quadratic force fields, dipole moments, and IR intensities of several triatomic bromine compounds of known or potential importance in stratospheric ozone depletion chemistry have been determined using the CCSD(T) electron correlation method in conjunction with a basis set of triple zeta double polarized (TZ2P) quality. Specifically, the molecules included in the present study are HOBr, HBrO, FOBr, FBrO, BrNO, BrON, Br2O, BrBrO, BrCN, BrNC, ClOBr, ClBrO, and BrClO. Very accurate isomeric energy differences have also been determined at the CCSD(T) level with atomic natural orbital basis sets that include through g-type functions. In most cases, the isomer with a normal neutral Lewis dot structure is the lowest energy form, with the single exception that FBRO is predicted to be 11.1 kcal/mol (0 K) lower in energy than FOBr. In all cases, however, the hypervalent isomer is more stable relative to the isomer with a normal Lewis dot structure as compared to the chlorine analogs. Consistent with this observation, the energy of the last three molecules given above increases in the order ClOBr less than ClBrO less than BrClO. The CCSD(T)/TZ2P geometries and vibrational frequencies are in good agreement with the available experimental data. Heats of formation are determined for all species using a combination of theoretical isomeric, homodesmic, and isodesmic reaction energies. The accuracy of these quantities is ultimately dependent on the reliability of the experimental heat of formation of HOBr.

Lee. Timothy J.↗
NASA NTRS1995

Ab Initio Characterization of Triatomic Bromine Molecules of Potential Interest in Stratospheric Chemistry

The equilibrium structures, harmonic vibrational frequencies, quadratic force fields, dipole moments, and IR intensities of several triatomic bromine compounds of known or potential importance in stratospheric ozone depletion chemistry have been determined using the CCSD(T) electron correlation method in conjunction with a basis set of triple zeta double polarized (TZ2P) quality. Specifically, the molecules included in the present study are HOBr, HBrO, FOBr, FBrO, BrNO, BrON, Br2O, BrBrO, BrCN, BrNC, ClOBr, ClBrO, and BrClO. Very accurate isomeric energy differences have also been determined at the CCSD(T) level with atomic natural orbital basis sets that include through g-type functions. In most cases, the isomer with a normal neutral Lewis dot structure is the lowest energy form, with the single exception that FBrO is predicted to be 11.1 kcal/mol (0 K) lower in energy than FOBr. In all cases, however, the hypervalent isomer is more stable relative to the isomer with a normal Lewis dot structure as compared to the chlorine analogs. Consistent with this observation, the energy of the last three molecules given above increases in the order ClOBr less than ClBrO less than BrClO. The CCSD(T)/TZ2P geometries and vibrational frequencies are in good agreement with the available experimental data. Heats of formation are determined for all species using a combination of theoretical isomeric, homodesmic, and isodesmic reaction energies. The accuracy of these quantities is ultimately dependent on the reliability of the experimental heat of formation of HOBr.

Lee, Timothy J.↗
NASA NTRS1990

An Ab Initio Study of the Low-Lying Doublet States of AgO and AgS

Spectroscopic constants (D(sub o), r(sub e), mu(sub e), T(sub e)) are determined for the doublet states of AgO and AgS below approx. = 30000/cm. Large valence basis sets are employed in conjunction with relativistic effective core potentials (RECPs). Electron correlation is included using the modified coupled-pair functional (MCPF) and multireference configuration interaction (MRCI) methods. The A(sup 2)Sigma(sup +) - X(sup 2)Pi band system is found to occur in the near infrared (approx. = 9000/cm) and to be relatively weak with a radiative lifetime of 900 microns for A(sup 2)Sigma(sup +) (upsilon = 0). The weakly bound C(sup 2)Pi state (our notation), the upper state of the blue system, is found to require high levels of theoretical treatment to determine a quantitatively accurate potential. The red system is assigned as a transition from the C(sup 2)Pi state to the previously unobserved A(sup 2)Sigma(sup +) state. Several additional transitions are identified that should be detectable experimentally. A more limited study is performed for the vertical excitation spectrum of AgS. In addition, a detailed all-electron study of the X(sup 2)Pi and A(sup 2)Sigma(sup +) states of AgO is carried out using large atomic natural orbital (ANO) basis sets. Our best calculated D(sub o) value for AgO is significantly less than the experimental value, which suggests that there may be some systematic error in the experimental determination.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1995

A Coupled-Cluster Study of the Molecular Structure, Vibrational Spectrum, and Heats of Formation of XONO2 (X=H, F, Cl)

The equilibrium structures, harmonic vibrational frequencies, dipole moments, and IR intensities of nitric acid, fluorine nitrate, and chlorine nitrate have been investigated by using the singles and doubles coupled cluster method that also includes a perturbational estimate of the effects of connected triple excitations, CCSD(T). A standard triple-zeta double-polarized basis set was utilized. The equilibrium geometries and vibrational spectra of HONO2 and ClONO2 are shown to be in excellent agreement with the available experimental data. The ab initio vibrational spectrum of FONO2 is also shown to be in excellent agreement with experiment. Unlike the FOOF and FON molecules, but similar to the cis- and trans-FONO molecules, FONO2 is shown to possess normal bond distances. The bonding in FONO2 is shown to be more similar to that in ClONO2 than that in HONO2, although there are still significant differences, especially in the partial atomic charges as deduced from Mulliken populations. This causes FONO2 to possess almost no dipole moment, which is very different to both HONO2 and ClONO2. By using large atomic natural orbital basis sets, CCSD(T) energies are computed for four isodesmic reactions in order to determine an accurate heat of formation for FONO2. Our best estimate for DELTA H(raised circle) (sub f,298) is 3.1 plus or minus 2.0 kcal/mol, indicating that the F-ONO2 bond energy is 31.3 kcal/mol.

Lee, Timothy J.↗
NASA NTRS1995

The Low-Lying Electronic States of LiB

The spectroscopic constants for the triplet and singlet states of LiB below about 30 000/ cm are determined using an internally contracted multireference configuration interaction approach in conjunction with [6s 5p 3d 2f] atomic natural orbital basis sets. The ground state is (sup 3)Pi as found in previous work. No excited triplet states are found to be ideal for characterizing the ground state; the (1)(sup 3)Sigma(sup -) state has a transition energy that is too small for many experimental approaches and the (2)(sup 3)Pi and (3)(sup 3)Pi states have bond lengths that are significantly longer than the ground state, resulting in transition intensities that are spread out over many vibrational levels of the ground state.

Ricca, Alessandra↗
NASA NTRS1995

The low-lying electronic states of LiC

The spectroscopic constants for the doublet and quartet states of LiC below about 30,000/cm are determined using an internally contracted multireference configuration-interaction approach in conjunction with a [6s 5p 3d 2f] atomic natural orbital basis sets. All of the strongly bound states, X(sup 4)(SIGMA)(sup -),(1)(sup 2)(DELTA), (1)(sup 2)(SIGMA)(sup +), and (2)(sup 2) II, very ionic in character. The only bound-bound quartet transition in this energy range is (2)(sup 4)SIGMA(sup -) and Franck-Condon factors, Einstein A values, and lifetimes are reported for this transition.

Ricca, Alessandra↗
NASA NTRS2002

Preliminary Study for a Tetrahedron Formation: Quality Factors and Visualization

Spacecraft flying in tetrahedron formations are excellent for electromagnetic and plasma studies. The quality of the science recorded is strongly affected by the tetrahedron evolution. This paper is a preliminary study on the computation of quality factors and visualization for a formation of four or five satellites. Four of the satellites are arranged geometrically in a tetrahedron shape. If a fifth satellite is present, it is arbitrarily initialized at the geometric center of the tetrahedron. The fifth satellite could act as a collector or as a spare spacecraft. Tetrahedron natural coordinates are employed for the initialization. The natural orbit evolution is visualized in geocentric equatorial inertial and in geocentric solar magnetospheric coordinates.

Guzman, Jose J.↗
NASA NTRS2022

The reliability of the small-core Lanthanide effective core potentials

The reliability of the small-core Lanthanide effective core potentials (ECP) is tested using MF and MF(3), for M=Eu, Gd, Tb, and Yb and the atomic excitation energies for Pr, Nd, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Yb. In some case the ECP and all-electron (AE) results are in good agreement, while in others there are significant difference. The difference are much larger when the segmented basis set is used in conjunction with the ECP than when the atomic natural orbital (ANO) basis set is used. The study of the atoms suggests that problems for lanthanide containing molecules are associated with poor atomic excitation energies in the ECP treatment and even using the ANO basis set does not completely solve the problem. We note that the problem appears to be more severe for density functional approaches than for traditional correlation methods. We suggest that additional studies and new effective core potentials may be required for the Lanthanide atoms.

effective core potentials, atomic excitation, atom↗
NASA NTRS1978

Head-up display for Space Shuttle Orbiter

The very nature of Orbiter's approach and landing task must lead to a discussion of a Head-up Display (HUD) as an aid to this task. HUD has been proposed for Orbiter several times since 1970. However, all previous proposals to add HUD to the Orbiter avionics were defeated due to lack of sophistication and accuracy in state-of-the-art HUD systems, a simpler anticipated Orbiter landing task, and the anticipated role of autoland in the Orbiter approach and landing. Recent advances in HUD state-of-the-art and a more realistic understanding of Orbiter flight and handling characteristics make HUD a viable addition to the Orbiter avionics.

Ivins, M.↗
NASA NTRS1993

An LDEF 2 dust instrument for discrimination between orbital debris and natural particles in near-Earth space

The characteristics of a space dust instrument which would be ideally suited to carry out near-Earth dust measurements on a possible Long Duraction Exposure Facility reflight mission (LDEF 2) is discussed. As a model for the trajectory portion of the instrument proposed for LDEF 2, the characteristics of a SPAce DUSt instrument (SPADUS) currently under development for flight on the USA ARGOS mission to measure the flux, mass, velocity, and trajectory of near-Earth dust is summarized. Since natural (cosmic) dust and man-made dust particles (orbital debris) have different velocity and trajectory distributions, they are distinguished by means of the SPADUS velocity/trajectory information. The SPADUS measurements will cover the dust mass range approximately 5 x 10(exp -12) g (2 microns diameter) to approximately 1 x 10(exp -5) g (200 microns diameter), with an expected mean error in particle trajectory of approximately 7 deg (isotropic flux). Arrays of capture cell devices positioned behind the trajectory instrumentation would provide for Earth-based chemical and isotopic analysis of captured dust. The SPADUS measurement principles, characteristics, its role in the ARGOS mission, and its application to an LDEF 2 mission are summarized.

Tuzzolino, A. J.↗
NASA NTRS1993

Resolving LDEF's flux distribution: Orbital (debris?) and natural meteoroid populations

A consistent methodology for the collation of data from both penetration and perforation experiments and from data in the Meteoroid and Debris Special Investigator Group (M-D SIG) data-base has led to the derivation of the average impact flux over LDEF's exposure history 1984-1990. Data are first presented for LDEF's N,S,E,W and Space faces ('offset' by 8 deg and 'tilted' by 1 deg respectively). A model fit is derived for ballistic limits of penetration from 1 micron to 1mm of aluminium target, corresponding to impactor masses from 10(exp -18) kg (for rho sub p = 2g/cu cm) to 10(exp -10) kg (for rho sub p = 1g/cu cm). A second order harmonic function is fitted to the N,S,E, and W fluxes to establish the angular distribution at regular size intervals; this fit is then used to provide 'corrected' data corresponding to fluxes applicable to true N,S,E,W and Space directions for a LEO 28.5 degree inclination orbit at a mean altitude of 465 km.

Mcdonnell, J. A. M.↗
NASA NTRS1992

Instrumentation for near-Earth measurement of orbital debris and cosmic dust particles

Dust instrumentation based on polyvinylidene fluoride (PVDF) dust sensor arrays is described which will measure the masses, fluxes, velocities, and trajectories of orbital debris particles and natural micrometeoroids. Orbital debris particles are distinguished from natural particles (cosmic dust) by means of the velocity/trajectory information. The instrumentation will measure particle trajectory with a mean error of approximately 7 degrees (for isotropic flux) and is designed for measurements over the particle diameter range of approximately 2 to 200 micro-m. For future missions having Earth-return capabilities, arrays of capture cell devices positioned behind the PVDF trajectory system would provide for Earth-based chemical and isotopic analysis of captured dust.

Tuzzolino, Anthony J.↗
NASA NTRS1972

Natural frequencies of an orbiting space station

The technique of modal synthesis is applied to find the natural frequencies of space stations. The station is modeled as an assemblage of rigid modules, joined by massless elastic constraints, and flexible modules characterized by deformation functions. The equations of motion are derived and system mass and stiffness matrices derived. The method is applied to the Skylab orbiting space station. The frequencies of the lowest 65 modes are given and selected mode shapes illustrated. The technique is feasible for analysis of a complex system and suitable for response studies including damping and attitude control system effects.

Bernstein, E. L.↗
NASA NTRS1980

Tidal dissipation, orbital evolution, and the nature of Saturn's inner satellites

Estimates of tidal damping times of the orbital eccentricities of Saturn's inner satellites place constraints on some satellite rigidities and dissipation functions Q. These constraints favor rock-like rather than ice-like properties for Mimas and probably Dione. Photometric and other observational data are consistent with relatively higher densities for these two satellites, but require lower densities for Tethys, Enceladus, and Rhea. This leads to a nonmonotonic density distribution for Saturn's inner satellites, apparently determined by different mass fractions of rocky materials. In spite of the consequences of tidal dissipation for the orbital eccentricity decay and implications for satellite compositions, tidal heating is not an important contributor to the thermal history of any Saturnian satellite.

Peale, S. J.↗
NASA NTRS1984

Altimetry, Orbits and Tides

The nature of the orbit error and its effect on the sea surface heights calculated with satellite altimetry are explained. The elementary concepts of celestial mechanics required to follow a general discussion of the problem are included. Consideration of errors in the orbits of satellites with precisely repeating ground tracks (SEASAT, TOPEX, ERS-1, POSEIDON, amongst past and future altimeter satellites) are detailed. The theoretical conclusions are illustrated with the numerical results of computer simulations. The nature of the errors in this type of orbits is such that this error can be filtered out by using height differences along repeating (overlapping) passes. This makes them particularly valuable for the study and monitoring of changes in the sea surface, such as tides. Elements of tidal theory, showing how these principles can be combined with those pertinent to the orbit error to make direct maps of the tides using altimetry are presented.

Colombo, O. L.↗
NASA NTRS2016

Orbital Stability Regions for Hypothetical Natural Satellites of 101955 Bennu (1999 RQ36)

The Origins, Spectral Interpretation, Resource Investigation, Security-Regolith Explorer (OSIRIS-Rex) mission will be orbiting and returning a sample from near-Earth asteroid 101955 Bennu. Ground-based observations have determined that no object greater then 15 m in diameter is orbiting Bennu. This investigation explores the possible size and stability of a natural satellite around Bennu. The focus of this research is soley on the existence of stable orbits for a natural satellite and purposefully places how the natural satellite migrated to this orbit outside the bounds of this research. Numerical simulations modeling J2, third-body dynamics and solar radiation pressue is used on a large set of initial conditions that vary in semi-major axis, inclination, longititude of periapsis and natural satellite diameter. Stable orbital initial conditions for a given natural satellite diameter must remain in orbit for more than a thousand years without escape or collision from Bennu. The data found the possible existence of natural satellites in orbit around Bennu as small as 0.75 cm. Certain mechanisms such as the modified Laplace plane, Kozai resonance and the Sun-terminator plane are explored for yielding stable orbits of a given natural satelllite.

asteroids↗