Oscillator strengths for resonance lines of some silicon and sulfur ions.
Si and S ion oscillator strengths for resonance lines in solar spectrum, discussing spin-spin and spin-other orbit interactions
SULFUR↗
SEARCH · Engineering Papers
Results for “spin orbit coupling”
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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The Opacity of TiO from a Coupled Electronic State Calculation Parameterized by ab initio and Experimental Data
We have carried out ab initio electronic structure calculations of the spin-orbit and rotation-orbit couplings among the 14 lowest electronic states of TiO and used them to predict ro-vibrational energy levels. We report on the qualitative results as well as our progress in optimizing our Hamiltonian parameters in order to improve agreement with experimental line positions,
Schwenke, David W.↗
The Opacity of TiO from a Coupled Electronic State Calculation Parameterized by ab initio and Experimental Data
We have carried out ab initio electronic structure calculations of the spin-orbit and rotation-orbit couplings among the 14 lowest electronic states of TiO and used them to predict ro-vibrational energy levels. We report on the qualitative results as well as our progress in optimizing our Hamiltonian parameters in order to improve agreement with experimental line positions.
Schwenke, David W.↗
The use of projection in SCF spin density calculations.
Spin-projected unrestricted self-consistent field /SCF/ methods for spin density calculations used to determine hyperfine coupling constants
SPIN-ORBIT INTERACTION↗
A One Billion Year Martian Climate Model: The Importance of Seasonally Resolved Polar Caps and the Role of Wind
Wind deflation and deposition are powerful agents of surface change in the present Mars climate regime. Recent studies indicate that, while the distribution of regions of potential deflation (or erosion) and deposition is remarkably insensitive to changes in orbital parameters (obliquity, timing of perihelion passage, etc.), rates of aeolian surface modification may be highly sensitive to these parameters even if the atmospheric mass remains constant. But previous work suggested the atmospheric mass is likely to be sensitive to obliquity, especially if a significant mass of carbon dioxide can be stored in the regolith or deposited in the form of massive polar caps. Deflation and erosion are highly sensitive to surface pressure, so feedback between orbit variations and surface pressure can greatly enhance the sensitivity of aeolian modification rates to orbital parameters. We used statistics derived from a 1 Gyr orbital integration of the spin axis of Mars, coupled with 3D general circulation models (GCMs) at a variety of orbital conditions and pressures, to explore this feedback. We also employed a seasonally resolved 1D energy balance model to illuminate the gross characteristics of the longterm atmospheric evolution, wind erosion and deposition over one billion years. We find that seasonal polar cycles have a critical influence on the ability for the regolith to release CO2 at high obliquities, and find that the atmospheric CO2 actually decreases at high obliquities due to the cooling effect of polar deposits at latitudes where seasonal caps form. At low obliquity, the formation of massive, permanent polar caps depends critically on the values of the frost albedo, A(sub frost), and frost emissivity, E(sub frost). Using our 1D model with values of A(sub frost) = 0.67 and E(sub frost) = 0.55, matched to the NASA Ames GCM results, we find that permanent caps only form at low obliquities (< 10 degrees). Thus, contrary to expectations, the Martian atmospheric pressure is remarkable static over time, and decreases both at high and low obliquity. Also, from our one billion year orbital model, we present new results on the fraction of time Mars is expected to experience periods of high and low obliquity. Finally, using GCM runs at a variety of pressures, we examine the likely role of wind erosion under an early more massive Martian atmosphere.
J C Armstrong↗
An open-shell restricted Hartree-Fock perturbation theory based on symmetric spin orbitals
A new open-shell perturbation theory is formulated in terms of symmetric spin orbitals. Only one set of spatial orbitals is required, thereby reducing the number of independent coefficients in the perturbed wavefunctions. For second order, the computational cost is shown to be similar to a closed-shell calculation. This formalism is therefore more efficient than the recently developed RMP, ROMP or RMP-MBPT theories. The perturbation theory described herein was designed to have a close correspondence with our recently proposed coupled-cluster theory based on symmetric spin orbitals. The first-order wavefunction contains contributions from only doubly excited determinants. Equilibrium structures and vibrational frequencies determined from second-order perturbation theory are presented for OH, NH, CH, 02, NH2 and CH2.
Lee, Timothy J.↗
The form of spin orbitals for open-shell restricted Hartree-Fock reference functions
A new set of spin orbitals is proposed for single-reference correlation procedures based on an open-shell restricted Hartree-Fock (RHF) reference function. The spatial parts of the new spin orbitals are from an open-shell RHF calculation. These spin orbitals form a complete, orthonormal set. The RHF single determinant based on these spin orbitals is an S sub 2 eigenfunction, but a linear combination of S sub z eigenfunctions. The advantage of these spin orbitals is that equations for perturbation theory or coupled-cluster theory are symmetric in the spin indices and hence the number of independent parameters to be determined is dramatically reduced.
Jayatilaka, Dylan↗
Quasi-periodic climate change on Mars
The paper examines evidence that the Martian climate undergoes quasi-periodic variations, including the polar layered terrain, differences between the residual polar caps, and the current net southward flow of H2O. The driving functions for these variations are oscillations in the elements of the Martian orbit coupled with precession of the Martian spin axis. These 'astronomic variations' control the distribution of the insolation, which in turn influences the partition of volatiles between atmospheric and surface reservoirs. The major effects anticipated at low obliquity are growth of the polar caps, substantial decrease in surface pressure, cessation of duststorms, release of CO2 from the regolith, and poleward migration of H2O ground ice. At high obliquity, the mass of the perennial polar caps decreases and permanent CO2 frost disappears, CO2 desorbs from the regolith at high latitudes, the surface pressure may increase to several times its current value, and the atmospheric dust load increases.
Kieffer, Hugh H.↗
Generalized Momentum Control of the Spin-Stabilized Magnetospheric Multiscale (MMS) Formation
Angular momentum control maneuvers required to keep spin-axis in science box. Traditional approach uses de-coupled modes for pointing, spin, nutation Impractical for MMS Frequency and Number of maneuvers (Orbit Control, Pointing, Nutation, Spin, four observatories, every 2-4 weeks). Difficult to implement de-coupled open-loop control with flexible wire booms. Desire a unified angular momentum controller. Comprehensively control pointing, spin, and nutation.
Maneuver and Attitude Dynamics↗
Gravitational spin precession in binary systems
The precessional behavior of a binary system is modeled along the lines of one orbital angular and two spin angular non-dissipatively coupled momenta. It is found that the precessional behavior consists of a periodic nutation superimposed on an overall precession of the system about the axis of total angular momentum. A periodic nutation, superimposed on an overall precession of the system about the axis of total angular momentum, is found to characterize system behavior. It is also shown that the nutation associated with precession in such compact object-containing binaries as the PSR 1913+16 pulsar and the Martin and Rees (1979) model of SS 433 will generally be too small to be observable.
Hamilton, A. J. S.↗
Intermediates in the Formation of Aromatics in Hydrocarbon Combustion
The formation of the first benzene ring is believed to be the rate limiting step in soot formation. Two different mechanisms have been proposed for formation of cyclic C6 species. The first involves the reaction of two acetylenes to give CH2CHCCH (vinyl acetylene), the loss of a H to give CHCHCCH (n-C41-13) or CH2CCCH (iso-C4H3), and addition of another acetylene to n-C4H3, followed by ring closure to give phenyl radical. Miller and Melius argue that only n-C4H3 leads to phenyl radical and since iso-C4H3 is more stable than n-C4H3 this mechanism is unlikely. An alternative mechanism proposed by them is formation of benzene from the dimerization of two CH2CCH (propargyl) radicals (formed by the reaction of singlet methylene with C2H2). We report reaction pathways and accurate energetics (from CASSCF/internally contracted CI calculations) for the reactions of CH(pi-2) and CH2-1 with acetylene, the reaction of vinylidene with acetylene, and the reaction of n-C4H3 and iso-C4H3 with acetylene. These calculations identify two new reactive intermediates CHCHCH ( a A"-2 ground state in Cs symmetry; spin coupling is a doublet from three singly occupied orbitals) and CHCCH (B-3 ground state in C2 symmetry) from the reaction of CH with acetylene. These species dimerize with no barrier to form benzene and para-benzyne, respectively. CHCCH is proposed as a reactive intermediate which can add to benzene to give higher polynuclear aromatic hydrocarbons or fullerenes. The addition of a C3H2 unit releases two C-C bond energies and thus the resulting addition product contains sufficient energy to break several CH bonds leading to a reduction in the H to C ratio as the cluster size increases. It is found that iso-C4H3 adds to acetylene to initially give a fulvene radical but that this species rearranges to phenyl radical. Thus, the reaction of acetylene with iso-C4H3 does lead to phenyl radical and the cyclization pathway may also contribute to formation of the initial benzene ring.
Walch, Stephen P.↗
The Thermal Evolution and Internal Structure of Saturn's Midsize Icy Satellites
The Cassini-Huygens mission is returning new geophysical data for the midsize, icy satellites of Saturn (i.e., satellites with radii between 100 and 1,000 km). These data have enabled a new generation of geophysical model studies for Phoebe, Iapetus, Rhea, Mimas, Tethys, Dione, as well as Enceladus (see Spencer et al. 2009). Here we consider the new model studies that have reported significant results elucidating the evolutionary histories and internal structures of these satellites. Those results have included their age, the development of their internal structures and mineralogies, which for greatest fidelity must be done concomitantly with coupled dynamical evolutions. Surface areas, volumes, bulk densities, spin rates, orbit inclinations, eccentricities, and distance from Saturn have changed as the satellites have aged. Heat is required to power the satellites evolution, but is not overly abundant for the midsized satellites. All sources of heat must be evaluated and taken into account. This includes their intensities and when they occur and are available to facilitate evolution, both internal and dynamical. The mechanisms of heat transport must also be included. However, to model these to high fidelity the material properties of the satellite interiors must be accurately known. This is not the case. Thus, we discuss what is known about these properties and how the uncertainties affect the estimation of heat sources, transport processes, and the consequential changes in composition and evolution. Phoebe has an oblate shape that may be in equilibrium with its spin period of ~9.3 h. Its orbital properties suggest that it is not one of the regular satellites, but is a captured body. Its density is higher than that of the other satellites, consistent with formation in the solar nebula rather than from material around Saturn. Oblate shape and high density are unusual for objects in this size range, and may indicate that Phoebe was heated by Al-26 decay soon after its formation, which is consistent with some models of the origin of Kuiper belt objects. Iapetus has the shape of a hydrostatic body with a rotation period near 16 h. It subsequently despun to its current synchronous rotation state, ~79 day period. These observations are sufficient to constrain the required heating in Iapetus early history, suggesting that it formed several My after CAI condensation. Because Saturn had to be present for Iapetus to form, this date also constrains the age of Saturn and how long it took to form. Both shape and gravitational data are available for Rhea. Gravity data were obtained from the single Cassini flyby during the prime mission and within the uncertainties cannot distinguish between hydrostatic and non-hydrostatic gravitational fields. Both Dione and Tethys display evidence of smooth terrains, with Dione's appearing considerably younger. Both are conceivably linked to tidal heating in the past, but the low rock abundance within Tethys and the lack of eccentricity excitation of Tethys orbit today make explaining this satellite's geology challenging.
Matson, Dennis L.↗
Open-shell coupled-cluster theory
An efficient formulation of a recently proposed open-shell singles and doubles coupled-cluster (OCCSD) method is presented. This formulation is in terms of spatial orbital one- and two-electron integrals. Our new OCCSD method is based on 'symmetric spin orbitals' and is thus symmetric (or antisymmetric) in the spin indices. It therefore contains about half the number of independent parameters in the coupled-cluster wave function compared to other open-shell CCSD methods. It is shown that the formulation presented here contains less than half the number of n exp 6 steps (where n is the number of molecular orbitals) of other recently proposed open-shell CCSD methods. A new approach by which amplitudes in our method may be compared with amplitudes in a previous OCCSD method is examined.
Jayatilaka, Dylan↗
Obliquity histories of Earth and Mars: Influence of inertial and dissipative core-mantle coupling
For both the Earth and Mars, secular variations in the angular separation of the spin axis from the orbit normal are suspected of driving major climatic changes. There is considerable interest in determining the amplitude and timing of these obliquity variations. If the orientation of the orbital plane were inertially fixed, and the planet were to act as a rigid body in it response to precessional torques, the spin axis would simply precess around the orbit at a fixed obliquity and at a uniform angular rate. The precession rate parameter depends on the principal moments of inertia and rotation rate of the perturbed body, and on the gravitational masses and semiminor axes of the perturbing bodies. For Mars, the precession rate is not well known, but probably lies in the interval 8 to 10 arcsec/year. Gravitational interactions between the planets lead to secular motions of the orbit planes. In the rigid body case, the spin axis still attempts to precess about the instantaneous orbit normal, but now the obliquity varies. The hydrostatic figure of a planet represents a compromise between gravitation, which attempts to attain spherical symmetry, and rotation, which prefers cylindrical symmetry. Due to their higher mean densities the cores of the Earth and Mars will be more nearly spherical than the outer layers of these planets. On short time scales it is appropriate to consider the core to be an inviscid fluid constrained to move with the ellipsoidal region bounded by the rigid mantle. The inertial coupling provided by this mechanism is effective whenever the ellipticicy of the container exceeds the ratio of precessional to rotational rates. If the mantle were actually rigid, this would be an extremely effective type of coupling. However, on sufficiently long time scales, the mantle will deform viscously and can accommodate the motions of the core fluid. A fundamentally different type of coupling is provided by electromagnetic or viscous torques. This type of coupling is likely to be most important on longer time scales. In each case, the mantle exerts an equal and opposite torque on the core.
Bills, Bruce G.↗
The Nature of the X-Ray Binary IGR J19294+1816 from INTEGRAL, RXTE, and Swift Observations
We report the results of a high-energy multi-instrumental campaign with INTEGRAL, RXTE, and Swift of the recently discovered INTEGRAL source IGR J19294+ 1816. The Swift/XRT data allow us to refine the position of the source to R.A. (J2000) = 19h 29m 55.9s, Decl. (J2000) = +18 deg 18 feet 38 inches . 4 (+/- 3 inches .5), which in turn permits us to identify a candidate infrared counterpart. The Swift and RXTE spectra are well fitted with absorbed power laws with hard (Gamma approx 1) photon indices. During the longest Swift observation, we obtained evidence of absorption in true excess to the Galactic value, which may indicate some intrinsic absorption in this source. We detected a strong (P = 40%) pulsations at 12.43781 (+/- 0.00003) s that we interpret as the spin period of a pulsar. All these results, coupled with the possible 117 day orbital period, point to IGR J19294+ 1816 being an high-mass X-ray binary (HMXB) with a Be companion star. However, while the long-term INTEGRAL/IBIS/ISGRI 18-40 keV light curve shows that the source spends most of its time in an undetectable state, we detect occurrences of short (2000-3000 s) and intense flares that are more typical of supergiant fast X-ray transients. We therefore cannot make firm conclusions on the type of system, and we discuss the possible implication of IGR J19294+1816 being an Supergiant Fast X-ray Transient (SFXT).
Rodriquez, J.↗
Quantum-mechanical theory including angular momenta analysis of atom-atom collisions in a laser field
The problem of two atoms colliding in the presence of an intense radiation field, such as that of a laser, is investigated. The radiation field, which couples states of different electronic symmetry, is described by the number state representation while the electronic degrees of freedom (plus spin-orbit interaction) are discussed in terms of a diabatic representation. The total angular momentum of the field-free system and the angular momentum transferred by absorption (or emission) of a photon are explicitly considered in the derivation of the coupled scattering equations. A model calculation is discussed for the Xe + F collision system.
Devries, P. L.↗
Comment on the relation between the nonadiabatic coupling and the complex intersection of potential energy curves
Simple relations are discussed that provide a correspondence between the complex intersection of two potential surfaces and the nonadiabatic coupling matrix element between those surfaces. These are key quantities in semiclassical and quantum mechanical theories of collision induced electronic transitions. Within the two state approximation, the complex intersection is shown to be directly related to the location and magnitude of the peak in the nonadiabatic coupling. Two cases are considered: the avoided crossing between two potential surfaces; and the spin orbit interaction due to a P-2 halogen atom. Comparisons are made between the results of the two-state model and the results of ab initio quantum chemical calculations.
Jaffe, R. L.↗
The Dissociation Energies of AlH2 and AlAr
The D(sub 0) values for AlH2 and AlAr are computed using the coupled cluster approach in conjunction with large basis sets. Basis set superposition and spin-orbit effects are accounted for as they are sizeable due to the small binding energy. The computed dissociation energy for AlAr is 101 /cm , which is 83% of the experimental value (122.4/ cm). Our best estimate for the H2 binding energy in AlH2 is 40 +/- 28 /cm.
Ricca, Alessandra↗