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At least 145 records · Page 8

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NASA NTRS1993

Ab initio calculation of a global potential, vibrational energies, and wave functions for HCN/HNC, and a simulation of the (A-tilde)-(X-tilde) emission spectrum

A potential energy surface for the HCN/HNC system which is a fit to extensive, high-quality ab initio, coupled-cluster calculations is presented. All HCN and HNC states with energies below the energy of the first delocalized state are reported and characterized. Vibrational transition energies are compared with all available experimental data on HCN and HNC, including high CH-overtone states up to 23,063/cm. A simulation of the (A-tilde)-(X-tilde) stimulated emission pumping (SEP) spectrum is also reported, and the results are compared to experiment. Franck-Condon factors are reported for odd bending states of HCN, with one quantum of vibrational angular momentum, in order to compare with the recent assignment by Jonas et al. (1992), on the basis of axis-switching arguments of a number of previously unassigned states in the SEP spectrum.

Bowman, Joel M.↗

NASA NTRS1977

Atomic electron energies including relativistic effects and quantum electrodynamic corrections

Atomic electron energies have been calculated relativistically. Hartree-Fock-Slater wave functions served as zeroth-order eigenfunctions to compute the expectation of the total Hamiltonian. A first order correction to the local approximation was thus included. Quantum-electrodynamic corrections were made. For all orbitals in all atoms with 2 less than or equal to Z less than or equal to 106, the following quantities are listed: total energies, electron kinetic energies, electron-nucleus potential energies, electron-electron potential energies consisting of electrostatic and Breit interaction (magnetic and retardation) terms, and vacuum polarization energies. These results will serve for detailed comparison of calculations based on other approaches. The magnitude of quantum electrodynamic corrections is exhibited quantitatively for each state.

Aoyagi, M.↗

NASA NTRS1976

Neutral-atom electron binding energies from relaxed-orbital relativistic Hartree-Fock-Slater calculations for Z between 2 and 106

Electron binding energies in neutral atoms have been calculated relativistically, with the requirement of complete relaxation. Hartree-Fock-Slater wave functions served as zeroth-order eigenfunctions to compute the expectation of the total Hamiltonian. A first-order correction to the local approximation was thus included. Quantum-electrodynamic corrections were made. For all elements with atomic numbers ranging from 2 to 106, the following quantities are listed: total energies, electron kinetic energies, electron-nucleus potential energies, electron-electron potential energies consisting of electrostatic and Breit interaction (magnetic and retardation) terms, and vacuum polarization energies. Binding energies including relaxation are listed for all electrons in all atoms over the indicated range of atomic numbers. A self-energy correction is included for the 1s, 2s, and 2p(1/2) levels. Results for selected atoms are compared with energies calculated by other methods and with experimental values.

Huang, K.-N.↗

NASA NTRS1989

Numerical experiments on the oscillations of a rotating, axisymmetric galaxy

Modes of oscillation in six rotating, axisymmetric N-body systems are studied in a sequence of self-consistent, three-dimensional numerical experiments. The experimental systems are realizations of theoretical models of galaxies which are stellar-dynamical counterparts of uniformly rotating polytropes of index equal to 0.5. The ratio of the rotational kinetic energy to the gravitational potential energy ranges from 0.13 to 0.20. The systems oscillate axisymmetrically; the oscillations are interpreted as superpositions of a mode of radial pulsation and a Kelvin-like mode of oscillation. The experimental frequencies of these modes agree very well with theoretical predictions. When these modes are suppressed, the states of the experimental systems are very steady. The systems are dynamically unstable with respect to a toroidal mode when the ratio of the rotational kinetic energy to the gravitational potential energy exceeds a value lying between 0.16 and 0.17.

Miller, R. H.↗

NASA NTRS1997

Generalized Kinetic Description of Steady-State Collisionless Plasmas

We present a general solution to the collisionless Boltzmann (Vlasov) equation for a free-flowing plasma along a magnetic field line using Liouville's theorem, allowing for an arbitrary potential structure including non-monotonicities. The constraints of the existing collisionless kinetic transport models are explored, and the need for a more general approach to the problem of self- consistent potential energy calculations is described. Then a technique that handles an arbitrary potential energy distribution along the field line is presented and discussed. For precipitation of magnetospherically trapped hot plasma, this model yields moment calculations that vary by up to a factor of two for various potential energy structures with the same total potential drop. The differences are much greater for the high-latitude outflow scenario, giving order of magnitude variations depending on the shape of the potential energy distribution.

Khazanov, G. V.↗

NASA NTRS1980

Collapse, equilibrium, and fragmentation of rotating, adiabatic clouds

Numerical calculations of the collapse of adiabatic clouds from uniform density and rotation initial conditions show that when restricted to axisymmetry, the clouds form either near-equilibrium spheroids or rings. Rings form in the collapse of low thermal energy clouds and have a ratio of rotational kinetic energy to the absolute value of gravitational potential energy greater than approximately 0.43. When the axisymmetric constraint is removed and an initial m = 2 density variation is introduced, clouds either collapse to form near-equilibrium ellipsoids or else fragment into binary systems through a bar phase. Ellipsoids form in the collapse of high thermal energy clouds and have a rotational kinetic energy/absolute value of gravitational potential energy ratio less than approximately 0.27. The results are consistent with the critical values of the rotational kinetic energy/absolute value of gravitational potential energy ratio for instabilities in Maclaurin spheroids, and suggest that protostellar clouds may undergo a dynamic fragmentation in the nonisothermal collapse regime.

Boss, A. P.↗

NASA NTRS1995

Equiparatition of energy for turbulent astrophysical fluids: Accounting for the unseen energy in molecular clouds

Molecular clouds are observed to be partially supported by turbulent pressure. The kinetic energy of the turbulence is directly measurable, but the potential energy, which consists of magnetic, thermal, and gravitational potential energy, is largly unseen. We have extended previous results on equipartition between kinetic and potential energy to show that it is likely to be a very good approximation in molecular clouds. We have used two separate approaches to demonstrate this result: For small-amplitude perturbations of a static equilibrium, we have used the energy principle analysis of Bernstein et al. (1958); this derivation applies to perturbations of arbitary wavelength. To treat perturbations of a nonstatic equilibrium, we have used the Lagrangian analysis of Dewar (1970); this analysis applies only to short-wavelength perturbations. Both analysis assume conservation of energy. Wave damping has only a small effect on equipartition if the wave frequency is small compared to the neutral-ion collision frequency; for the particular case we considered, radiative losses have no effect on equipartition. These results are then incorporated in a simple way into analyses of cloud equilibrium and global stability. We discuss the effect of Alfvenic turbulence on the Jeans mass and show that it has little effect on the magnetic critical mass.

Zweibel, Ellen G.↗

NASA NTRS1978

Studies of vorticity imbalance and stability, moisture budget, atmospheric energetics, and gradients of meteorological parameters during AVE 3

Four diagnostic studies of AVE 3. are presented. AVE 3 represents a high wind speed wintertime situation, while most AVE's analyzed previously represented springtime conditions with rather low wind speeds. The general areas of analysis include the examination of budgets of vorticity, moisture, kinetic energy, and potential energy and a synoptic and statistical study of the horizontal gradients of meteorological parameters. Conclusions are integrated with and compared to those obtained in previously analyzed experiments (mostly springtime weather situations) so as to establish a more definitive understanding of the structure and dynamics of the atmosphere under a wide range of synoptic conditions.

Scoggins, J. R.↗

NASA NTRS2004

Energy Management of Manned Boost-Glide Vehicles: A Historical Perspective

As flight progressed from propellers to jets to rockets, the propulsive energy grew exponentially. With the development of rocket-only boosted vehicles, energy management of these boost-gliders became a distinct requirement for the unpowered return to base, alternate landing site, or water-parachute landing, starting with the X-series rocket aircraft and terminating with the present-day Shuttle. The problem presented here consists of: speed (kinetic energy) - altitude (potential energy) - steep glide angles created by low lift-to-drag ratios (L/D) - distance to landing site - and the bothersome effects of the atmospheric characteristics varying with altitude. The primary discussion regards post-boost, stabilized glides; however, the effects of centrifugal and geopotential acceleration are discussed as well. The aircraft and spacecraft discussed here are the X-1, X-2, X-15, and the Shuttle; and to a lesser, comparative extent, Mercury, Gemini, Apollo, and lifting bodies. The footprints, landfalls, and methods developed for energy management are also described. The essential tools required for energy management - simulator planning, instrumentation, radar, telemetry, extended land or water range, Mission Control Center (with specialist controllers), and emergency alternate landing sites - were first established through development of early concepts and were then validated by research flight tests.

Day, Richard E.↗

NASA NTRS1987

Ca + HF - The anatomy of a chemical insertion reaction

A comprehensive first-principles theoretical investigation of the gas phase reaction Ca + HF - CaF + H is reported. Ab initio potential energy calculations are first discussed, along with characteristics of the computed potential energy surface. Next, the fitting of the computed potential energy points to a suitable analytical functional form is described, and maps of the fitted potential surface are displayed. The methodology and results of a classical trajectory calculation utilizing the fitted potential surface are presented. Finally, the significance of the trajectory study results is discussed, and generalizations concerning dynamical aspects of Ca + HF scattering are drawn.

Jaffe, R. L.↗

NASA NTRS1983

Diatomic molecules and metallic adhesion, cohesion, and chemisorption - A single binding-energy relation

Potential-energy relations involving a few parameters in simple analytic forms have been found to represent well the energetics of a wide variety of diatomic molecules. However, such two-atom potential functions are not appropriate for metals. It is well known that, in the case of metals, there exist strong volume-dependent forces which can never be expressed as pairwise interactions. The present investigation has the objective to show that, in spite of the observation concerning metals, a single binding-energy relation can be found which accurately describes diatomic molecules as well as adhesion, cohesion, and chemisorption on metals. This universality reveals a commonality between the molecular and metallic bond.

Ferrante, J.↗

NASA NTRS1984

Utilization of satellite cloud information to diagnose the energy state and transformations in extratropical cyclones

A study of the contribution of latent heat release to the synoptic scale vertical motions in the Jan. 9-11, 1975 extratropical cyclone case study was completed. Results indicate that early cyclone development was dominated by dry dynamical forcing. However, as the cyclone matured, the influence of latent heating became more significant. This influence appeared to be of two types, (1) the direct impact of heating causing a lowering of surface pressures, and (2) an indirect role in which the heating altered thermal and vorticity gradients and lead to subsequent increases in dry dynamical forcing. The kinetic energy budget was completed and extended to include an available potential energy budget. Focusing on the eddy component of the budgets, results indicate that kinetic energy increased throughout the cyclone's development, with the increase being most pronounced after the onset of significant latent heat release. Latent heating played a strong role not only in generating available potential energy, but also in forcing baroclinic release of potential energy.

Smith, P. J.↗

NASA NTRS1977

A special purpose symbolic manipulation program for the derivation of the equations of motion for large flexible structures

This paper outlines a computer program especially tailored to the task of deriving explicit equations of motion for structures with point-connected substructures. The special purpose program is written in FORTRAN and is designed for performing the specific algebraic operations encountered in the derivation of explicit equations of motion. The derivation is by the Lagrangian approach. Using an orderly kinematical procedure and a discretization and/or truncation scheme, it is possible to write the kinetic and potential energy of each substructure in a compact vector-matrix form. Then, if each element of the matrices and vectors encountered in the kinetic and potential energy is a known algebraic expression, the computer program performs the necessary operations to evaluate the kinetic and potential energy of the system explicitly. Lagrange's equations for small motions about equilibrium can be deduced directly from the explicit form of the system kinetic and potential energy.

Hale, A. L.↗

NASA NTRS1978

Derivation of the equations of motion for complex structures by symbolic manipulation

Hale, A. L.↗

NASA NTRS1998

Molecular Processes in Comets

The research focused on molecular hydrogen and its response to ultraviolet radiation, photoelectron impact excitation and X-ray radiation and on the interpretation of the ultraviolet spectra of the Jupiter dayglow and auroras. A systematic effort was made to obtain reliable rate coefficients for rovibrational energy transfer of H2, particularly in collisions with hydrogen atoms. We carried out elaborate quantum-mechanical calculations of the scattering of H and H2 on what had been characterized as a reliable potential energy surface of the H3 molecular system. These calculations took into account reactive channels and rate coefficients for ortho-para transitions were obtained. Quantal calculations are too complex to be applied to all the possible rovibrational transitions and we turned to a semi-classical method. With it we calculated rate coefficients for transitions, reactive and non-reactive, for all the rovibrational levels. We carried out the calculations for three of the available H3 potential energy surfaces. We discovered an unexpected sensitivity of the rate coefficients for the non-reactive channels to the potential energy surface. This discovery stimulated more thorough investigations of the potential energy surface elsewhere and to the construction of a new surface. We have used it in further semi-classical calculations in work that will shortly be 2 completed and which, together with new quantum-mechanical calculations should comprise a set of reliable rate coefficients that can be used in discussions of H2 on the Jovian planets. We carried out a detailed study of the Jovian ultraviolet dayglow. There has been a long-running argument about the dayglow on Jupiter. There are two sources of excitation: fluorescence and photoelectron impact excitation. It had been argued that a third source "the electron glow" was needed to bring theory and observation into agreement. We believe we have shown conclusively that the third source is unnecessary. We have achieved a close quantitative agreement between the predicted spectrum arising from fluorescence and photoelectrons and the measured spectrum. We also demonstrated a method by which the presence of HD could be established observationary. Similar calculations were carried out of the ultraviolet spectra of the Jovian auroras. We again found close agreement. Indeed, the agreement was so detailed we were able to derive the temperature of the atmosphere. We found, contrary to the standard model of the time, a high temperature between 400 K and 600 K and established the presence of a significant temperature gradient. A large temperature gradient was indeed found by direct sampling with the Jupiter probe.

Dalgarno, A.↗

NASA NTRS1993

The quantum dynamics of electronically nonadiabatic chemical reactions

Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally adiabatic functions in various quantum scattering algorithms.

Truhlar, Donald G.↗

NASA NTRS1963

Tabulated Values of Bond Dissociation Energies, Ionization Potentials, and Electron Affinities for Some Molecules Found in High-Temperature Chemical Reactions

Values of the bond dissociation energies, ionization potentials, and electron affinities that were taken from the literature are presented in tables for some monatomic, diatomic, and polyatomic molecules which are found in many high-temperature chemical reactions including combustion reactions. Much of the information came from literature published after 1950 which either reported experimental and theoretical energy values or gave a review of previous literature on the subject. In some cases values for the bond dissociation energies were calculated from recently published heats of formation.

IONIZATION POTENTIAL↗

NASA NTRS1992

Energy transformations associated with the synoptic and planetary scales during the evolution of a blocking anticyclone and an upstream explosively-developing cyclone

The eddy kinetic energy (KE), release of eddy potential energy, generation of eddy kinetic energy, and exchange between eddy and zonal kinetic energy are investigated for a blocking anticyclone over the North Atlantic Ocean and an extratropical cyclone that developed during January 17-21, 1979. The results indicate that KE was maintained by baroclinic conversion of potential to kinetic. As released potential energy was being used to generate KE, a portion of the KE was barotropically converted to zonal KE. These transformations were dominated by the synoptic-scale component. While changes in the mass field depended not only on the synoptic scale but also on the interactions between the synoptic and planetary scales, the corresponding changes in the eddy motion fields responded largely to synoptic-scale processes.

Smith, Phillip J.↗