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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 91 records · Page 5
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NASA NTRS1974

The repulsive 1 Sigma g/+/ He2 potential obtained from total cross sections

An improved apparatus for obtaining short-range molecular potentials is described. The setup is a refined version of that used by Jordan-Amdur and by Leonas. The ion source is provided with a mass analyzing magnet, the capacitance manometer in the scattering cell is calibrated with a McCleod gauge, and the detection unit substitutes a Channeltron multiplier for the thermopile. The measured ground-state He-He potential for radii between 0.49 and 1.56 A is approximately V(r) = 215 x exp(-3.95r) eV, which is 25% higher than the earlier experiments. The result is supported by molecular orbital and statistical model calculations.

Foreman, P. B.↗
NASA NTRS1977

Theory of inelastic ion-atom scattering at low and intermediate energies

Ab initio calculations are presented of inelastic energy loss and ionization phenomena associated with Ar(+)-Ar collisions at small distances of closest approach and for laboratory collision energies ranging from several keV to several hundred keV. Outer-shell excitations are handled statistically; inner-shell excitations are calculated from the viewpoint of quasidiabatic molecular orbital promotion. Auger electron yield, average state of ionization, and average inelastic energy loss are calculated per collision as a function of distance of closest approach of the collision partners for several laboratory collision energies. Average charge-state probabilities per collision partner are calculated as a function of the average inelastic energy loss per atom. It is shown that the structure in the data is due to the underlying structure in the inner-shell independent-electron quasimolecular promotion probabilities.

Schmid, G. B.↗
NASA NTRS1976

Mass spectrometry

Advances in mass spectrometry (MS) and its applications over the past decade are reviewed in depth, with annotated literature references. New instrumentation and techniques surveyed include: modulated-beam MS, chromatographic MS on-line computer techniques, digital computer-compatible quadrupole MS, selected ion monitoring (mass fragmentography), and computer-aided management of MS data and interpretation. Areas of application surveyed include: organic MS and electron impact MS, field ionization kinetics, appearance potentials, translational energy release, studies of metastable species, photoionization, calculations of molecular orbitals, chemical kinetics, field desorption MS, high pressure MS, ion cyclotron resonance, biochemistry, medical/clinical chemistry, pharmacology, and environmental chemistry and pollution studies.

Burlingame, A. L.↗
NASA NTRS1977

Electron-impact excitation of the low-lying electronic states of HCN

The first study of the low-energy electron-impact excitation of low-lying electronic transitions in the HCN molecule is reported. Measurements were made at incident electron energies of 11.6 and 21.6 eV in the energy-loss range of 3-10 eV, and at scattering angles of 20-130 deg. Inelastic scattering spectra were placed on the absolute cross-section scale by determining first the ratio of inelastic-to-elastic scattering cross sections, and then separately measuring the absolute elastic scattering cross section. Several new electronic transitions are observed which are intrinsically overlapped in the molecule itself. Assignments of these electronic transitions are suggested. These assignments are based on present spectroscopic and cross-sections measurements, high-energy electron scattering spectra, optical absorption spectra, and ab initio molecular orbital calculations.

Chutjian, A.↗
NASA NTRS1978

Candidate interstellar molecules formed from ion-molecule reactions of NO

Molecular orbital calculations using the MINDO/3 method were performed on a series of small molecules to explore reactions of NO which could lead to formation of interstellar molecules. Specifically, equilibrium geometries, isomeric energies, heats of reactions, and reaction pathways were calculated for plausible ion-molecule reactions involving NO and NO(+). The results of these calculations suggest that HNO(+) and HON(+) could be present in observable abundance in interstellar clouds. These species can be formed by the reaction of NO with H3(+) but not by NO(+) with H2. Moreover, they are stable to dissociation and do not react with H2 to re-form NO or to form isomers of HNOH(+).

Loew, G. H.↗
NASA NTRS1975

Metal-to-metal charge transfer transitions - Interpretation of visible-region spectra of the moon and lunar materials

Prominent bands in the spectral profiles of Fe-Ti phases in lunar samples have been attributed to charge-transfer transitions between Fe and Ti cations, and a model is presented for calculating charge transfer energies from energy levels computed by the SCF-X(alpha) scattered wave molecular orbital method for isolated MO6 octahedral coordination clusters containing Fe(2+), Fe(3+), Ti(3+), and Ti(4+) cations. The calculated charge transfer energy for the Fe(2+) to Ti(4+) transition correlates well with a measured spectral feature around 0.6 micron in ilmenite, and, since ilmenite is a major constituent of mare basalts and dark-mantling material, the observed darkness and blueness of the regolith in lunar black spots is attributed primarily to this transition. The Ti(3+) to Ti(4+) transition is thought to contribute to some phases.

Loeffler, B. M.↗
NASA NTRS1979

Instrumentation concepts and requirements for a space vacuum research facility

An earth-orbiting molecular shield that offers a unique opportunity for conducting physics, chemistry, and material processing experiments under a combination of environmental conditions that are not available in terrestrial laboratories is equipped with apparatus for forming a molecular beam from the freestream. Experiments are carried out using a moderate energy, high flux density, high purity atomic oxygen beam in the very low density environment within the molecular shield. As a minimum, the following instruments are required for the molecular shield: (1) a mass spectrometer; (2) a multifunction material analysis instrumentation system; and (3) optical spectrometry equipment. The design is given of a furlable molecular shield that allows deployment and retrieval of the system (including instrumentation and experiments) to be performed without contamination. Interfaces between the molecular shield system and the associated spacecraft are given. An in-flight deployment sequence is discussed that minimizes the spacecraft-induced contamination in the vicinity of the shield. Design approaches toward a precursor molecular shield system are shown.

Norton, H. N.↗
NASA NTRS1979

Close-coupling calculations with an INDOX/1s static potential, semiclassical exchange, and a semi-empirical polarisation potential for electron-CO2 elastic scattering and rotational excitation

A semiempirical molecular-orbital method for modelling the effective potential for electron-molecule scattering is applied to elastic scattering and rotational excitation of CO2 at 20 eV impact energy. Agreement with experiment is reasonably good. The calculated rotationally summed integral cross section is 67.8 a sub 0 squared.

Onda, K.↗
NASA NTRS1979

K-shell photoabsorption coefficients of O2, CO2, CO, and N2O

The total photoabsorption coefficient has been measured from 500 to 600 eV around the K edge of oxygen in gases O2, CO2, CO, and N2O by means of a gold continuum source and crystal spectrometer with better than 1-eV resolution. The cross sections are dominated by discrete molecular-orbital transitions below the K-edge energy. A few Rydberg transitions were barely detectable. Broad shape resonances appear at or above the K edge. Additional broad, weak features above the K edge possibly arise from shake up. Quantitative results are given that have about 10% accuracy except on the very strong peaks. All the measured features are discussed in relation to other related measurements and theory.

Barrus, D. M.↗
NASA NTRS1980

Relativistic scattered wave calculations on UF6

Self-consistent Dirac-Slater multiple scattering calculations are presented for UF6. The results are compared critically to other relativistic calculations, showing that the results of all molecular orbital calculations are in qualitative agreement, as measured by energy levels, population analyses, and spin-orbit splittings. A detailed comparison is made to the relativistic X alpha(RX alpha) method of Wood and Boring, which also uses multiple scattering theory, but incorporates relativistic effects in a more approximate fashion. For the most part, the RX alpha results are in agreement with the present results.

Case, D. A.↗
NASA NTRS1980

An SCF and MCSCF description of the low-lying states of MgO

The paper presents the multiconfiguration-self-consistent (MCSCF) and configuration state functions (CSF) for the low-lying electronic states of MgO. It was shown that simple description of these states was possible provided the 1 Sigma(+) states are individually optimized at the MCSCF level, noting that the 1(3 Sigma)(+) and 2(1 Sigma)(+) states which nominally result from the same electron occupation are separated energetically. The molecular orbitals obtained at this level of approximation should provide a useful starting point for extended configuration interaction calculations since they have been optimized for the particular states of interest.

Bauschlicher, C. W., Jr.↗
NASA NTRS1980

Carbon Fibers Conductivity Studies

In an attempt to understand the process of electrical conduction in polyacrylonitrile (PAN)-based carbon fibers, calculations were carried out on cluster models of the fiber consisting of carbon, nitrogen, and hydrogen atoms using the modified intermediate neglect of differential overlap (MINDO) molecular orbital (MO) method. The models were developed based on the assumption that PAN carbon fibers obtained with heat treatment temperatures (HTT) below 1000 C retain nitrogen in a graphite-like lattice. For clusters modeling an edge nitrogen site, analysis of the occupied MO's indicated an electron distribution similar to that of graphite. A similar analysis for the somewhat less stable interior nitrogen site revealed a partially localized II electron distribution around the nitrogen atom. The differences in bonding trends and structural stability between edge and interior nitrogen clusters led to a two-step process proposed for nitrogen evolution with increasing HTT.

Yang, C. Y.↗
NASA NTRS1982

The rotational spectra of HOCO/plus/, HOCN, HN3, and HNCO from quantum mechanical calculations

Ab initio molecular orbital theory has been used to determine the equilibrium geometries, rotational constants, and rotational spectra of four isoelectronic molecules. Two of these, HOCO(plus) and HOCN, are candidate interstellar molecules. The other two, HNCO and HN3, have known rotational constants. Theoretical rotational constants and spectra for the two unknown species were corrected with the mean experimental to theoretical ratios from the two known species. This procedure resulted in predicted frequencies of 83.75 plus or minus 0.2 GHz for the 4(04) to 3(03) transition in HOCN and 85.08 plus or minus 0.2 GHz for the same transition in HOCO(plus). These are the central lines of triplets whose other members are the 4(14) to 3(13) and 4(13) to 3(12) transitions. The triplet splittings were predicted to be 0.36 plus or minus 0.01 GHz for HOCN and 0.33 plus or minus 0.01 GHz for HOCO(plus). These results indicate that HOCO(plus) is a better candidate for the source of a series of lines reported by Thaddeus, Guelin, and Linke than is HOCN.

Defrees, D. J.↗
NASA NTRS1982

A note on the assignments of Rydberg states of COS

Assignments of the Rydberg states which converge to the respective X-tilde and B-tilde ion states of the COS(+) ion are reported. The assignments were made based on previously established orderings for the quantum defects of isoelectronic molecules. The Rydberg series I and II, which converge to the X-tilde 2 Pi state of COS(+), and the series III, IV, V, VI and VII, which converge to the B-tilde 2 Sigma + state, are assigned to molecular orbitals characterized by predominant sulfur orbitals, in contrast to those converging to the C-tilde states, which are characterized by oxygen atomic orbitals.

Wu, C. Y. R.↗
NASA NTRS1982

The rotational spectra of HCNH/+/ and COH/+/ from quantum mechanical calculations

A description is provided of ab initio molecular orbital calculations designed to provide accurate predictions for the J = 1 to 0 rotational line of the candidate interstellar molecules HCNH(+) and COH(+). The former is believed to be important in the formation of both HCN and HNC in the interstellar medium. The latter, a metastable isomer of HCO(+), was first proposed as an interstellar molecule by Herbst et al. (1976). Attention is given to thermochemical arguments that this molecule can be formed in the same reactions which are proposed to form HCO(+), taking into account theoretical data which establish its stability to intramolecular rearrangement. Rotational constants are derived by applying an empirical correction to the ab initio rotational constants.

Defrees, D. J.↗
NASA NTRS1983

Interaction of metal ions and amino acids - Possible mechanisms for the adsorption of amino acids on homoionic smectite clays

A semiempirical molecular orbital method is used to characterize the binding of amino acids to hexahydrated Cu(2+) and Ni(2+), a process presumed to occur when they are adsorbed in the interlamellar space of homoionic smectite clays. Five alpha-amino acids, beta-alanine, and gamma-aminobutyric acid were used to investigate the metal ion and amino acid specificity in binding. It was assumed that the alpha, beta, and gamma-amino acids would bind as bidentate anionic ligands, forming either 1:1 or 1:2 six-coordinated five, six, and seven-membered-ring chelate complexes, respectively. Energies of complex formation, optimized geometries, and electron and spin distribution were determined; and steric constraints of binding of the amino acids to the ion-exchanged cations in the interlamellar spacing of a clay were examined. Results indicate that hexahydrated Cu(2+) forms more stable complexes than hexahydrated Ni(2+) with all the amino acids studied. However, among these amino acids, complex formation does not favor the adsorption of the biological subset. Calculated energetics of complex formation and steric constraints are shown to predict that 1:1 rather than 1:2 metal-amino acid complexes are generally favored in the clay.

Gupta, A.↗
NASA NTRS1983

Quantum-chemical modeling of boron and noble gas dopants in silicon

The electron effects of the presence of boron and noble gas dopants in a model silicon lattice were investigated using a self-consistent charge extended Hueckel program. The extent of electronic interaction of the noble gas with the lattice is given by: Kr greater than Ar greater than Ne. Theoretically, boron diffusion in the presence of neon, argon or krypton was examined using a self-consistent charge extended Hueckel program. The net energy of interaction between boron and neon is strongly repulsive while argon-boron exhibits a region of relative stability; krypton exhibits behavior similar to argon though no region of stability was found for the range of separations used in the calculations. Finally, it is noted, from the relative energy of the topmost filled molecular orbital associated with boron (in an interstitial position), that activation of the boron does not require boron movement but can be accomplished by indirect transitions.

Aronowitz, S.↗
NASA NTRS1984

The nature of the metal-CO interaction and bonding

The adsorption of CO on metal surfaces is represented by molecular orbital cluster models of CO at an on top site and adsorbed normal to the surface carbon end down. Ab initio SCF and MCSCF calculations are performed for several clusters. The new constrained space orbital variation CSOV approach is used to analyze the bonding and to compare CO adsorption on Al, representative of sp metals, with that on Cu, representative of transition metals. There is a large repulsion between the superposed free CO and metal charge distributions which is considerably smaller for Cu than for Al because there are fewer valence sigma electrons for Cu than for Al. The CSOV analysis shows that the metal to CO pi donation is much more important than the CO to metal sigma donation. It is also shown that for Cu, the d pi contribution to the metal pi donation is larger than the valence 4p pi contribution. The d pi donation is compared between Fe, Ni, and Cu and this donation and the metal-CO interaction are found to be different in the order Fe greater than Ni greater than Cu.

Bagus, P. S.↗