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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS1976

Electronic states of Zn2 - Ab initio calculations of a prototype for Hg2

The electronic states of Zn2 are investigated by ab initio polarization configuration-interaction calculations. Molecular states dissociating to Zn(1S) + Zn(1S, 3P, 1P) and Zn(3P) + Zn(3P) are treated. Important effects from states arising from Zn(+)(25) + Zn(-)(2P) are found in the potential-energy curves and electronic-transition moments. A model calculation for Hg2 based on the Zn2 curves and including spin-orbit coupling leads to a new interpretation of the emission bands in Hg vapor.

Hay, P. J.↗
NASA NTRS1977

Flight to Mercury

The project development and active flight of the Mariner 10 deep-space probe mission is recounted in detail, with sequential blow-by-blow coverage. Early studies and speculation on the planet Mercury are reviewed, and the spin-orbit coupling and near-synchronous rotation of the planet are described. Use of Venus as a slingshot in a gravity-assist maneuver is described, and Mariner 10 records of Venus are shown. The three encounters of Mariner 10 with Mercury (March 1974, Aug. 1974, March 1975) are described in detail, with purposes, problems, mishaps, and glossy photographs recovered from Mariner 10 data. Information on the planet's magnetosphere, surface topography, inferred internal structure, and IR signature is provided, and the end-of-mission improvised solar-sail experiment is outlined.

Murray, B.↗
NASA NTRS1979

Ab initio studies of the electronic structure of UF6, UF6/+/, and UF6/-/ using relativistic effective core potentials

The paper presents ab initio calculations performed on the electronic states of UF6, UF6(+), and UF6(-) using a relativistic effective core potential (ECP) for uranium and a nonrelativistic ECP for fluorine. In most of the calculations 56 valence electrons are treated explicitly using a contracted (3s 3p 2d 2f/2s2p) Gaussian basis. It is noted that various ECP's were explored, but all yield an overall charge density of U(+2.4)/F(-0.4)/6. In addition, the bonding in the ground state of UF6 is discussed. SCF and CI calculations on UF6(+) are compared with the experimental photoelectron spectrum and with previous scattered wave calculations. Further, the role of spin-orbit coupling in the states of UF6(+) and UF6(-) is covered. Finally, it is concluded that the calculated electron affinity of UF6 (7.1 eV) is considerably larger than in current experimental estimates, but the relative energies of the states of UF6(-) are in agreement (0.1-0.2 eV) with those of the experiment.

Hay, P. J.↗
NASA NTRS1981

Theory of satellite orbit-orbit resonance

On the basis of the strong mathematical and physical parallels between orbit-orbit and spin-orbit resonances, the dynamics of mutual orbit perturbations between two satellites about a massive planet are examined, exploiting an approach previously adopted in the study of spin-orbit coupling. Resonances are found to exist when the mean orbital periods are commensurable with respect to some rotating axis, which condition also involves the apsidal and nodal motions of both satellites. In any resonant state the satellites are effectively trapped in separate potential wells, and a single variable is found to describe the simultaneous librations of both satellites. The librations in longitude are 180 deg out-of-phase, with fixed amplitude ratio that depends only on their relative masses and semimajor axes. The theory is applicable to Saturn's resonant pairs Titan-Hyperion and Mimas-Tethys, and in these cases the calculated libration periods are in reasonably good agreement with the observed periods.

Blitzer, L.↗
NASA NTRS1984

Two lunar global asymmetries

The Moon's center of mass is displaced from its center of figure about 2 km in a roughly earthward direction. Most maria are on the side of the Moon which faces the Earth. It is assumed that the Moon was initially spherically symmetric. The emplacement of mare basalts transfers mass which produces most of the observed center of mass displacement toward the Earth. The cause of the asymmetric distribution of lunar maria was examined. The Moon is in a spin orbit coupled relationship with the Earth and the effect of the Earth's gravity on the Moon is asymmetric. The earth-facing side of the Moon is a gravitational favored location for the extrusion of mare basalt magma in the same way that the topographically lower floor of a large impact basin is a gravitationally favored location. This asymmetric effect increases inversely with the fourth power of the Earth Moon distance. The history of the Earth-Moon system includes: formation of the Moon by accretion processes in a heliocentric orbit ner that of the Earth; a gravitational encounter with the Earth about 4 billion years ago resulting in capture of the Moon into a geocentric orbit and heating of the Moon through dissipation of energy related to tides raised during close approaches to the Earth(5) to produce mare basalt magma; and evolution of the Moon's orbit to its present position, slowly at first to accommodate more than 500 million years during which magmas were extruded.

Hartung, J. B.↗
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 NTRS1985

Activity-driven structure variations as a cause of period changes in RS Canis Venaticorum-like systems

Magnetic activity cycles of a convective star in a close binary system may lead to orbit period changes through tidal spin-orbit coupling. An increase in the mean magnetic field throughout the convection zone provides an additional pressure support and increases the star's moment of inertia. In order for the system to conserve angular momentum instantaneously, the convective star must reduce its rotation rate. When this happens, the system is no longer synchronous; in particular, the equilibrium tide now suffers a phase lag. A tidal torque must act, transferring angular momentum from the star's rotation to the orbit, lengthening the period. When the field decays, these events reverse and the period shortens. Observed period changes in RS CVn-like systems are of the order delta p/p = 10 to the -6th, implying variations in the mean field strength at the base of the convection zone of approximately 1000 G over time scales of 10-30 yr. It is predicted that the strength of magnetic activity indicators will track orbital period changes in a given system: the period will be largest during the active portion of the magnetic cycle and smallest during the quiescent part.

Van Buren, D.↗
NASA NTRS1997

Accurate D0 Values for SiF and SiF+

Highly accurate D0 values are determined for SiF and SiF+ using the CCSD(T) approach in conjunction with basis set extrapolation. The results include the effect of spin-orbit coupling and core-valence correlation. Our best DO estimates for SiF and SiF+ are 141.5 and 159.7 kcal/mol, respectively, which we estimate to have an uncertainty of +/- 1.0 kcal/mol. For SiF, the value is significantly larger than the older experiments and only slightly larger than the most recent experiment. Our value is slightly larger than previous calculations. For SiF+ our best estimate is in good agreement with previous calculations and slightly smaller than the experimental value.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1997

An Accurate D0 value for SiF

A highly accurate D0 value is determined for SiF using the CCSD(T) approach in conjunction with basis set extrapolation. The result includes the effect of spin-orbit coupling and core-valence correlation. Our best estimate for D0 is 141.3 kcal/mol, which we estimate to have an uncertainty of 0.5 kcal/mol and must be accurate to 1.0 kcal/mol. This value is significantly larger than experiment and slightly larger than previous calculations.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1995

Spin-Orbit Interaction in Neutron Star/Main Sequence Binaries and Implications for Pulsar Timing

The spin-induced quadrupole moment of a rapidly rotating star changes the orbital dynamics in a binary system, giving rise to advance (or regression) of periastron and precession of the orbital plane. We show that these effects are important in the recently discovered radio pulsar/mail sequence star binary system PSR J0045-7319, and reliably account for the observed peculiar timing residuals. Precise measurements of the apsidal motion and orbital plane precession can yield valuable information on the internal structure and rotation of the star. The detection of orbital precession implies that the spin of the companion star is not aligned with the orbital angular momentum, and suggests that the supernova gave the pulsar a kick out of the original orbital plane. Excitations of g-mode oscillations near periastron (the dynamical tide) can induce measurable changes in the orbital period and eccentricity at each passage for this system. We also discuss the spin-orbit coupling effects for the accreting X-ray pulsars and the other know radio pulsar/main sequence binary, PSR B1259-63.

neutron stars↗
NASA NTRS2017

The Effect of the Spin-Forbidden Co((sup 1) Sigma plus) plus O((sup 3) P) Yields CO2 (1 Sigma (sub G) plus) Recombination Reaction on Afterbody Heating of Mars Entry Vehicles

Vibrationally excited CO2, formed by two-body recombination from CO((sup 1) sigma plus) and O((sup 3) P) in the wake behind spacecraft entering the Martian atmosphere reaction, is potentially responsible for the higher than anticipated radiative heating of the backshell, compared to pre-flight predictions. This process involves a spin-forbidden transition of the transient triplet CO2 molecule to the longer-lived singlet. To accurately predict the singlet-triplet transition probability and estimate the thermal rate coefficient of the recombination reaction, ab initio methods were used to compute the first singlet and three lowest triplet CO2 potential energy surfaces and the spin-orbit coupling matrix elements between these states. Analytical fits to these four potential energy surfaces were generated for surface hopping trajectory calculations, using Tully's fewest switches surface hopping algorithm. Preliminary results for the trajectory calculations are presented. The calculated probability of a CO((sup 1) sigma plus) and O((sup 3) P) collision leading to singlet CO2 formation is on the order of 10 (sup -4). The predicted flowfield conditions for various Mars entry scenarios predict temperatures in the range of 1000 degrees Kelvin - 4000 degrees Kelvin and pressures in the range of 300-2500 pascals at the shoulder and in the wake, which is consistent with a heavy-particle collision frequency of 10 (sup 6) to 10 (sup 7) per second. Owing to this low collision frequency, it is likely that CO((sup 1) sigma plus) molecules formed by this mechanism will mostly be frozen in a highly nonequilibrium rovibrational energy state until they relax by photoemission.

CO2 recombination↗
NASA NTRS2022

A Lack of Spin-Orbit Signal in the Morphology of Mercury's Large Craters

The spatial structure of Mercury's thermal lithosphere depends on the balance between internal heat and surface temperature as controlled by solar insolation. For bodies not in a spin-orbital resonance, observed spatial temperature variations are due to internal heating variations. However, for Mercury's present 3:2 spin-orbit coupling a notable difference of ~150 K exists for the sub-skin depth temperature of the crust as a function of longitude (Fig 1B.; [1,2]). Mercury's longitudinal "hot poles" and "cold poles", in addition to the standard poles (i.e. North and South), have large temperature contrasts that could lead to systematic differences in crater size, morphology, or morphometry, especially for large impacts.

Mercury↗
NASA NTRS1994

Development of New Open-Shell Perturbation and Coupled-Cluster Theories Based on Symmetric Spin Orbitals

A new spin orbital basis is employed in the development of efficient open-shell coupled-cluster and perturbation theories that are based on a restricted Hartree-Fock (RHF) reference function. The spin orbital basis differs from the standard one in the spin functions that are associated with the singly occupied spatial orbital. The occupied orbital (in the spin orbital basis) is assigned the delta(+) = 1/square root of 2(alpha+Beta) spin function while the unoccupied orbital is assigned the delta(-) = 1/square root of 2(alpha-Beta) spin function. The doubly occupied and unoccupied orbitals (in the reference function) are assigned the standard alpha and Beta spin functions. The coupled-cluster and perturbation theory wave functions based on this set of "symmetric spin orbitals" exhibit much more symmetry than those based on the standard spin orbital basis. This, together with interacting space arguments, leads to a dramatic reduction in the computational cost for both coupled-cluster and perturbation theory. Additionally, perturbation theory based on "symmetric spin orbitals" obeys Brillouin's theorem provided that spin and spatial excitations are both considered. Other properties of the coupled-cluster and perturbation theory wave functions and models will be discussed.

Lee, Timothy J.↗
NASA NTRS1977

Quantum mechanical theory of a structured atom-diatom collision system - A + BC/1-Sigma/

The problem of a 2-p state atom colliding with a singlet sigma state diatom, which involves multiple potential surfaces, is investigated. Within a diabatic representation for the electronic degrees of freedom (plus spin-orbit interaction), coupled scattering equations are derived in both space-fixed and body-fixed coordinate systems. Coefficients, analogous to Percival-Seaton coefficients, are obtained. Approximations to the exact equations, including angular momenta decoupling approximations, are discussed for both the space-fixed and body-fixed formalisms.

Devries, P. L.↗
NASA NTRS1993

Rotational dependence of the predissociation linewidths of the Schumann-Runge bands of O2

The rotational coupling constant for the O2 molecule is estimated theoretically, and the predissociation linewidths of the Schumann-Runge bands of vibration levels v = 0-12 are calculated for (O-16)2, (O-16)(O-18), and (O-18)2 molecules in the B 3Sigma-u(-) state. Calculations accounted for both the spin-orbit and rotational couplings with rotational quantum number N up to 20. The theoretical linewidths are compared with experimental widths, showing satisfactory agreement.

Cheung, A. S.-C.↗
NASA NTRS1976

Electronic energy states

One-electron wave functions are reviewed and approximate solutions of two-electron systems are given in terms of these one-electron functions. The symmetry effects associated with electron spin are reviewed and the effects of electron exchange on energy levels of the two-electron system are given. The coupling of electronic orbital and spin angular momentum is considered next and the Lande interval rule for Russell-Saunders or LS coupling is derived. The configurations possible for various multi-electron LS couplings are enumerated (examples from the first two rows of the periodic table are given), and the meaning of the spectroscopic nomenclature is discussed, particularly with respect to the degeneracies of the electron states involved. Next the nomenclature, symmetries, and degeneracies for electron states of diatomic molecules are discussed, and some examples for N2, O2, and NO are presented. The electronic partition functions and derivative thermodynamic properties are expressed in terms of these energies and degeneracies, and examples are given for some of the simple gas species encountered in the earth's atmosphere.

Source record↗
NASA NTRS1985

Oscillator strengths of some Ba lines - A treatment including core-valence correlation and relativistic effects

Theoretical calculations of selected excitation energies and oscillator strengths for Ba are presented that overcome the difficulties of previous theoretical treatments. A relativistic effective-core potential treatment is used to account for the relativistic core contraction, but the outermost ten electrons are treated explicitly. Core-valence correlation can be included in this procedure in a rigorous and systematic way through a configuration-interaction calculation. Insight is gained into the importance of relativistic effects by repeating many of the calculations using an all-electron nonrelativistic treatment employing an extended Slater basis set. It is found that the intensity of the intercombination line 3P1-1S0 is accurately determined by accounting for the deviation from LS coupling through spin-orbit mixing with the 1P1 state, and that deviations from the Lande interval rule provide an accurate measure of the degree of mixing.

Bauschlicher, C. W., Jr.↗
NASA NTRS1991

Rotational properties of planetary satellites

Properties of satellite rotation that are observable in principle, include the rotation period, the orientation of the spin axis relative to the orbit plane, precession of the spin axis due to gravitational torques, nonprincipal axis rotation or wobble, and deviations from uniform principle axis rotation or libration. Considerable order is observed in current satellite rotation states, and it is of interest to ascertain how this order came about and why some satellites do not conform to the dominant norm. There is a strong coupling between the spin and orbital motions that is primarily responsible for maintaining the ordered rotation states in most cases, but this coupling is equally responsible for destroying any chance of orderly rotation for Saturn's satellite Hyperion. Understanding the processes which constrain current rotation states as well as those of an evolutionary nature which could have brought the individual satellites to their observed rotation and orbit states allows us to sometimes infer interior properties of some satellite or even of its primary planet, although, attempts to deduce primordial rotation states are usually frustrated. The observed rotational properties of the planetary satellites are summarized, and the understanding of the processes maintaining and those leading to the observed states are outlined. Some of the inferences that can be drawn about intrinsic properties of the bodies themselves are indicated.

Peale, S. J.↗