SEARCH · Search NASA

Results for “Binding Energy”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 91 records · Page 5

All sources NASA NTRS DOE OSTI

NASA NTRS1977

Molecular cluster theory of CO chemisorption on a nickel /100/ surface

Self-consistent Hartree-Fock-Slater molecular cluster models for the chemisorption of carbon monoxide on a (100) transition metal surface are presented. Energy levels and charge distribution for the CO:Ni5 cluster in C sub 4v symmetry are obtained, and the variation of binding energies with height of the CO molecule above the surface of nickel is studied in detail. Comparison is made with experimental binding energy spectra and with the multiple-scattering results of Batra and Bagus. The redistribution in energy of free-atom valence levels is studied by means of local-densities-of-states diagrams.

Ellis, D. E.↗

NASA NTRS1993

H2 in interstellar and extragalactic ices - Infrared characteristics, ultraviolet production, and implications

H2 is the most abundant molecule in the universe. We demonstrate that this molecule may be an important component of interstellar and possibly intergalactic ices, both because it can be formed in situ, within the ices, and because gas-phase H2 can freeze out onto dust grains in some astrophysical environments. The condensation-sublimation and infrared spectral properties of ices containing H2 are presented. We show that solid H2 in H2O-rich ices can be detected by an infrared absorption band at 4137/cm (2.417 microns). The surface binding energy of H2 to H2O ice was measured to be Delta-H(s)/k = 555 +/- 35 K. Surface binding energies can be used to calculate the residence times of H2 on grain surfaces as a function of temperature. Some of the implications of these results are considered.

Sandford, Scott A.↗

NASA NTRSDate not supplied

LENR Products: Lattice Confinement Fusion (LCF), Fission, or Both?

Lattice Confinement Fusion (LCF) or Low Energy Nuclear Reactions (LENR) generate heat from the high energy products they produce. Conventionally, d-d fusion reactions may produce either 2.45 MeV neutrons, 3 MeV protons, or high energy gammas. Generally, fission will give 5-10x the excess energy of fusion. However, aneutronic “cold fusion” would provide 24 MeV/reaction, D(d,γ) 4 He, where the gamma is suppressed. In a series of pressurized gas cycling experiments with a palladium silver (75 wt.% Pd and 25 wt.% Ag or Pd25Ag) alloy [1], samples cycled with deuterium showed excess heat via unexplained temperature rises. Post-test analysis of the Pd25Ag samples using a Scanning Electron Microscope (SEM/EDX) showed several molten features containing anomalous elements other than Pd and Ag. Researchers such as Liu et al [2] have also observed transmutations under similar conditions. These molten areas and anomalous elements suggest Pd fission. This nuclear process has been referred to as nuclear disintegration. Either nuclear fission or disintegration may result in neutron rich fragments. The fragments would rapidly beta decay to shorter lived daughters until they reach stability. We’ve observed evidence of both fusion and fission products [3]. Figure 1 shows neutron spectroscopy showing fusion and boosted neutron energies in bremsstrahlung-initiated fusion of TiD2. Figure 2 shows possible fission products from D2 gas cycled Pd25Ag alloy. Alternatively, Oppenheimer-Phillips stripping reactions, enhanced by electron screening [4] may also occur. In this case, the 8.6 MeV binding energy per Pd or Ag minus the 2.2 MeV deuteron binding energy leaves 6.4 MeV distributed between the reaction products. The energy is shared inversely proportional to the masses of the stripped off nucleon, p or n, and the new target nucleus.

Theresa L. Benyo↗

NASA NTRSDate not supplied

LENR Products: Lattice Confinement Fusion (LCF), Fission, or Both?

Lattice Confinement Fusion (LCF) or Low Energy Nuclear Reactions (LENR) generate heat from the high energy products they produce. Conventionally, d-d fusion reactions may produce either 2.45 MeV neutrons, 3 MeV protons, or high energy gammas. Generally, fission will give 5-10x the excess energy of fusion. However, aneutronic “cold fusion” would provide 24 MeV/reaction, D(d,γ) 4 He, where the gamma is suppressed. In a series of pressurized gas cycling experiments with a palladium silver (75 wt.% Pd and 25 wt.% Ag or Pd25Ag) alloy [1], samples cycled with deuterium showed excess heat via unexplained temperature rises. Post-test analysis of the Pd25Ag samples using a Scanning Electron Microscope (SEM/EDX) showed several molten features containing anomalous elements other than Pd and Ag. Researchers such as Liu et al [2] have also observed transmutations under similar conditions. These molten areas and anomalous elements suggest Pd fission. This nuclear process has been referred to as nuclear disintegration. Either nuclear fission or disintegration may result in neutron rich fragments. The fragments would rapidly beta decay to shorter lived daughters until they reach stability. We’ve observed evidence of both fusion and fission products [3]. Figure 1 shows neutron spectroscopy showing fusion and boosted neutron energies in bremsstrahlung-initiated fusion of TiD2. Figure 2 shows possible fission products from D 2 gas cycled Pd25Ag alloy. Alternatively, Oppenheimer-Phillips stripping reactions, enhanced by electron screening [4] may also occur. In this case, the 8.6 MeV binding energy per Pd or Ag minus the 2.2 MeV deuteron binding energy leaves 6.4 MeV distributed between the reaction products. The energy is shared inversely proportional to the masses of the stripped off nucleon, p or n, and the new target nucleus.

Theresa L. Benyo↗

NASA NTRS1989

Thermonuclear breakup reactions of light nuclei. I - Processes and effects

Temperature and density conditions are considered for the occurrence of breakup reactions of light nuclei in astrophysical plasmas. The proton-induced endothermic process is shown to be the principal mechanism for nuclear breakdown in a plasma. The phenomenon occurs at a temperature of about 1 MeV, which is a fraction of the typical binding energy per nucleon in nuclei. The temperature for breakup of He-4 is about twice as large, because of the higher binding energy. Depending on the temperature attained in the plasma, the initial concentration of elements heavier than hydrogen can be depleted. However, if it attains a temperature of about 1 MeV, breaking up the metals (C, N, O, Ne, Mg) but not He-4, an increase in the He-4 abundance by as much as 10 percent can result, since these elements essentially break down to alpha particles.

Guessoum, Nidhal↗

NASA NTRS1972

Short-range correlations in carbon-12, oxygen-16, and neon-20: Intrinsic properties

The Brueckner-Hartree-Fock (BHF) method has been applied to nuclei whose intrinsic structure is nonspherical. Reaction matrix elements were calculated as functions of starting energy for the Hamada-Johnston interaction using the Pauli operator appropriate to O-16 and a shifted oscillator spectrum for virtual excited states. Binding energies, single particle energies, radii, and shape deformations of the intrinsic state, in ordinary as well as renormalized BHF, are discussed and compared with previous HF studies and with experiment when possible. Results are presented for C-12, 0-16 and Ne-20. It is found that the binding energies and radii are too small, but that separation energies are well reproduced when the renormalized theory is used.

Braley, R. C.↗

NASA NTRS1992

Hydrogen molecules and chains in a superstrong magnetic field

The electronic structures of hydrogen polymolecules H(n) (n = 2,3,4,...) is studied in a superstrong magnetic field (B greater than about 10 exp 12 G) typically found on the surface of a neutron star. Simple analytical scaling relations for several limiting cases (e.g., large n, high B field) are derived. The binding energies of H(n) molecules are numerically calculated for various magnetic-field strengths. For a given magnetic-field strength, the binding energy per atom in the H(n) molecules is found to approach a constant value as n increases. For typical field strengths of interest, energy saturation is essentially achieved once n exceeds 3 to 4. Also considered is the structure of negative H ions in a high magnetic field. For B about 10 exp 12 G, the dissociation energy of an atom in a hydrogen chain and the ionization potential of H(-) are smaller than the ionization potential of neutral atomic hydrogen.

Lai, Dong↗

NASA NTRS1995

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↗

NASA NTRS1975

Effect of various material properties on the adhesive stage of fretting

Various properties of metals and alloys have been studied with respect to their effect on the initial stage of the fretting process, namely adhesion. Crystallographic orientation, crystal structure, interfacial binding energies of dissimiliar metal, segregation of alloy constituents and the nature and structure of surface films have all been found to influence adhesion. High atomic density, low surface energy grain orientations exhibit lower adhesion than other orientations. Hexagonal metals in general manifest less adhesive wear than cubic metal. Knowledge of interfacial surface binding energies can assist in predicting adhesive transfer and wear. Selective surface segregation of alloy constituents can accomplish both a reduction in adhesion and improved surface oxidation characteristics. Equivalent surface coverages of various adsorbed species indicate that some are markedly more effective in inhibiting adhesion than others.

Buckley, D. H.↗

NASA NTRS1974

Effect of various material properties on the adhesive stage of fretting

Buckley, D. H.↗

NASA NTRS1995

Theoretical Study of Fe(CO)n-

The structures and CO binding energies are computed for Fe(CO)n- using a hybrid density functional theory (DFT) approach. The structures and ground states can be explained in terms of maximizing the Fe to CO 2pi* donation and minimizing Fe-CO 5 sigma repulsion. The trends in the CO binding energies for Fe(CO)n- and the differences between the trends for Fe(CO)n- and Fe(CO)n are also explained. For Fe(CO)n-, the second, third, and fourth CO bonding energies are in good agreement with experiment, while the first is too small. The first CO binding is also too small using the coupled cluster singles and doubles approach including a perturbation estimate of the connected triple excitations.

Ricca, Alessandra↗

NASA NTRS1987

Three-body Coulomb bound states

The binding energies of three-particle systems containing two electrons and one positive particle of mass M are reexamined in an attempt to understand the approximate proportionality of the 1Se ground-state binding energies of the reduced masses, as pointed out by Botero and Green (1986). The contribution to the energy of the mass-polarization term is evaluated. No fundamental principle is involved, since the mass polarization merely decreases somewhat as the mass of the positive particle is reduced below the proton mass. In the case of the excited 3Pe state, this reduction is not sufficient to allow binding when M approaches the electron mass. Some properties of the recently observed negative muonium ion (e/-/ mu/+/ e/-/) are also computed.

Bhatia, A. K.↗

NASA NTRS1991

An ab initio study of Fe(CO)n, n = 1,5, and Cr(CO)6

Ab initio calculations have been performed for Cr(CO)6 and Fe(CO)n, n = 1,5. Basis sets of better than double zeta quality are used, and correlation is included using the modified coupler-pair functional method. The computed geometries and force constants are in reasonable agreement with experiment. The sequential bond dissociation energies of CO from Fe(CO)5 are estimated to be: 39, 31, 25, 22, and greater than 5 kcal/mol. It is noted that the first bond dissociation energy is relative to the singlet ground state of Fe(CO)5 and the lowest singlet state of Fe(CO)4, whereas the second is relative to the ground triplet states of Fe(CO)4 and Fe(CO)3. In addition, the binding energy for Fe-CO would be modified to 18 kcal/mol if dissociation occurred to the Fe(5F) excited state asymptote. The CO binding energies for Fe and Cr are found to be in poorer agreement with experiment than those found in a previous study on Ni(CO)4. The origins of this difference are discussed.

Barnes, Leslie A.↗

NASA NTRS1989

Tidal disruption of open clusters in their parent molecular clouds

A simple model of tidal encounters has been applied to the problem of an open cluster in a clumpy molecular cloud. The parameters of the clumps are taken from the Blitz, Stark, and Long (1988) catalog of clumps in the Rosette molecular cloud. Encounters are modeled as impulsive, rectilinear collisions between Plummer spheres, but the tidal approximation is not invoked. Mass and binding energy changes during an encounter are computed by considering the velocity impulses given to individual stars in a random realization of a Plummer sphere. Mean rates of mass and binding energy loss are then computed by integrating over many encounters. Self-similar evolutionary calculations using these rates indicate that the disruption process is most sensitive to the cluster radius and relatively insensitive to cluster mass. The calculations indicate that clusters which are born in a cloud similar to the Rosette with a cluster radius greater than about 2.5 pc will not survive long enough to leave the cloud. The majority of clusters, however, have smaller radii and will survive the passage through their parent cloud.

Long, Kevin↗

NASA NTRS1990

On the bonding of La(+) and La(2+) to C2H2, C2H4, and C3H6

The interaction of La(+) and La(2+) with C2H2, C2H4, and C3H6 is studied using electronic structure calculations that include correlation. The calculations show that the bonding in the dication is electrostatic in origin, and the computed binding energies are in good agreement with experiment. The La(+) forms two chemical bonds with the hydrocarbons. Since the pi bond is weaker for C2H2 than C2H4, the La(+)-C2H2 binding energy is larger than for La(+)-C2H4, LaC3H6(+) rearranges to yield a stronger bond than in LaC2H4(+) even though both hydrocarbons have a double bond.

Rosi, Marzio↗

NASA NTRS1993

Theoretical research program to study chemical reactions in AOTV bow shock tubes

The main focus was the development, implementation, and calibration of methods for performing molecular electronic structure calculations to high accuracy. These various methods were then applied to a number of chemical reactions and species of interest to NASA, notably in the area of combustion chemistry. Among the development work undertaken was a collaborative effort to develop a program to efficiently predict molecular structures and vibrational frequencies using energy derivatives. Another major development effort involved the design of new atomic basis sets for use in chemical studies: these sets were considerably more accurate than those previously in use. Much effort was also devoted to calibrating methods for computing accurate molecular wave functions, including the first reliable calibrations for realistic molecules using full CI results. A wide variety of application calculations were undertaken. One area of interest was the spectroscopy and thermochemistry of small molecules, including establishing small molecule binding energies to an accuracy rivaling, or even on occasion surpassing, the experiment. Such binding energies are essential input to modeling chemical reaction processes, such as combustion. Studies of large molecules and processes important in both hydrogen and hydrocarbon combustion chemistry were also carried out. Finally, some effort was devoted to the structure and spectroscopy of small metal clusters, with applications to materials science problems.

Taylor, Peter R.↗

NASA NTRS1991

A theoretical study of Na(H2O)n(+) (n = 1-4)

The successive H2O binding energies of Na(H2O)n(+) are in excellent agreement with experiment and are rather insensitive to electron correlation since the bonding is predominantly electrostatic. A point-charge model shows that changes in the successive binding energies are due primarily to ligand-ligand repulsion. Vibrational frequencies and IR intensities are determined for Na(H2O)n(+) (n = 1-4) at the self-consistent-field and second-order Moller-Plesset levels of theory to facilitate experimental study of these ions.

Bauschlicher, Charles W., Jr.↗

NASA NTRS1990

Positronium ions and molecules

Recent theoretical studies on positronium ions and molecules are discussed. A positronium ion is a three particle system consisting of two electrons in singlet spin state, and a positron. Recent studies include calculations of its binding energy, positron annihilation rate, and investigations of its doubly excited resonant states. A positronium molecule is a four body system consisting of two positrons and two electrons in an overall singlet spin state. The recent calculations of its binding energy against the dissociation into two positronium atoms, and studies of auto-detaching states in positronium molecules are discussed. These auto-dissociating states, which are believed to be part of the Rydberg series as a result of a positron attaching to a negatively charged positronium ion, Ps-, would appear as resonances in Ps-Ps scattering.

Ho, Y. K.↗