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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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5 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

A Theoretical Study of the Interaction of Water and Imidazole with Iron and Nickel Dications

The structures, the harmonic frequencies, and the energies of Fe2+(H2O)n(imid)m and Ni2+(H2O)n(imid)m complexes are computed using density functional theory with the B3LYP functional. A CSOV analysis shows that the bonding is mostly electrostatic in nature. Imidazole forms a stronger bond than water with both metal dications due to its larger dipole moment and polarizability. The reactions for the exchange of one water molecule by one imidazole are exothermic and up to six water molecules can be replaced by imidazoles. The trends are very similar for both metals with the displacement reactions being slightly more favorable for Ni(2+).

Ricca, Alessandra↗
NASA NTRS1984

Software used with the flux mapper at the solar parabolic dish test site

Software for data archiving and data display was developed for use on a Digital Equipment Corporation (DEC) PDP-11/34A minicomputer for use with the JPL-designed flux mapper. The flux mapper is a two-dimensional, high radiant energy scanning device designed to measure radiant flux energies expected at the focal point of solar parabolic dish concentrators. Interfacing to the DEC equipment was accomplished by standard RS-232C serial lines. The design of the software was dicated by design constraints of the flux-mapper controller. Early attemps at data acquisition from the flux-mapper controller were not without difficulty. Time and personnel limitations result in an alternative method of data recording at the test site with subsequent analysis accomplished at a data evaluation location at some later time. Software for plotting was also written to better visualize the flux patterns. Recommendations for future alternative development are discussed. A listing of the programs used in the anaysis is included in an appendix.

Miyazono, C.↗
NASA NTRS1989

Theoretical study of the bonding in LaFe(2+), LaRu(2+) and YRu(2+)

The bonding in LaFe(2+) and LaRu(2+) involves nearly equal contributions from La(+) and La(2+). The second IP of Y is larger than that of La and this leads to predominantly Y(+) + Ru(+) character in the YRu(2+) wavefunction. The remarkable stability of these systems derives from multiple d-d bonds that lead to a bond-order of between two and three. Thus the ground states of these dications, which have relatively deep molecular wells and large barriers to dissociation, have essentially infinite lifetimes with respect to unimolecular decay.

Bauschlicher, Charles W., Jr.↗
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 NTRS2001

Total Electron-Impact Ionization Cross-Sections of CFx and NFx (x = 1 - 3)

The discrepancy between experimental and theoretical total electron-impact ionization cross sections for a group of fluorides, CFx, and NFx, (x = 1 - 3), is attributed to the inadequacies in previous theoretical models. Cross-sections calculated using a recently developed siBED (simulation Binary-Encounter-Dipole) model that takes into account the shielding of the long-range dipole potential between the scattering electron and target are in agreement with experimentation. The present study also carefully reanalyzed the previously reported experimental data to account for the possibility of incomplete collection of fragment ions and the presence of ion-pair formation channels. For NF3, our experimental and theoretical cross-sections compare well with the total ionization cross-sections recently reported by Haaland et al. in the region below dication formation.

Huo, Winifred M.↗