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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS1971

Study of different approximation in the calculation of g tensors - H2/+/

The theory of the g tensor in one-electron systems is briefly reviewed and calculations are performed in several ways for the hydrogen molecular ion in order to test approximations which must be made for larger systems. Approximate ground state wavefunctions are determined variationally. The first-order wavefunction with respect to the orbit-field perturbation is calculated, and the second-order g tensor is determined. The results of the various approximate calculations are compared and discussed. It is found that the linear combination of atomic orbitals method is rather poor and that two center integrals cannot be neglected.

De Montgolfier, P.↗
NASA NTRS1973

Theoretical study of H2/+/ spectroscopic properties. II, III

Description of the theoretical spectroscopic properties of the 2p pi/sub u/ and 3d sigma/sub g/ excited states of the H2/+/ hydrogen molecular ion. Numerical integration of the Schrodinger equation is used to determine vibration-rotation eigenvalues. Dunham power series expansions are used to determine the equilibrium separation, potential coefficients, and spectroscopic constants. The eigenvalues are used to determine delta-G, Bv, Dv, and Hv.

Beckel, C. L.↗
NASA NTRS1974

Approximate spin projection of three-component UHF wavefunctions - The states of the pentachlorocyclopentadienyl cation and the croconate dianion, C5O5/2-/

The approximate spin projection method of Amos et al. is extended to handle UHF wave functions having three significant components of differing multiplicity. An expression is given for the energy after single annihilation which differs from that of Amos and Hall. The new expression reproduces the results obtained from a previous exact calculation for which the weights and energies of the components are known. The extended approximate projection method is applied to the pi-electron UHF wave functions for the ground states of the pentachlorocyclopentadienyl cation and the croconate dianion, C5O5(2-). The results indicate a triplet ground state for the former and a singlet ground state for the latter, in agreement with experimental ESR susceptibility measurements for these molecular ions. C5C15(-) cannont be treated by restricted Hartree-Fock theory, due to its open-shell ground state. Incorrect results are obtained for the croconate dianion, if restricted Hartree-Fock theory and singly excited configuration interactions are utilized.

Phillips, D. H.↗
NASA NTRS1975

Chemical-ionization visible and ultraviolet gas lasers: A concept

Charge-transfer reactions or Penning ionization reactions are used to produce population inversions between electronic states of molecular ions which should result in stimulated emission in ultraviolet and visible regions. Such lasers could be used in study of short-lived reaction intermediates, crystal structure and scattering, and photolysis.

Laudenslager, J. B.↗
NASA NTRS1976

Venus' night side ionosphere - Its origin and maintenance

A substantial nightside ionosphere has been observed on Venus by both Mariner 5 and Mariner 10. Major dayside ionic species such as O2(+) and other molecular ions have chemical lifetimes much shorter than the 244.3-day rotation period of the planet. Rapid transport of ions from the dayside to the nightside to the extent required seems most unlikely. Consequently, possibilities are investigated for local production of ions on the nightside itself. Constraints imposed by chemical lifetimes require atomic ions with low ionization potentials. It is suggested that metallic ions of meteoric origin are the positive charge carriers, and the plausibility of this mechanism is demonstrated. Other possibilities are examined and shown to be less likely. Meteor ablation on Venus, the aeronomy of metallic species, and the role of negative ions near the electron peaks of the atmosphere are discussed.

Butler, D. M.↗
NASA NTRS1977

On the relationship of interstellar N2H/+/, HCO/+/, HCN, and CN

A survey of 73 sources has been made in the emission lines of N2H(+) and HCO(+), including detailed maps of four sources (Ori A, OMC-2, DR 21 OH, and NGC 6334). These data are combined with equally extensive data for HCN and CN to make a detailed study of the spatial relationship of these four species. Actual abundance ratios are shown to vary, often sharply, over small scale lengths (of the order of 1 arcmin) within the mapped sources. Excitation temperatures also vary. All four species appear to be subthermally excited. The abundance ratios and their spatial variations are interpreted in terms of ion-molecular formation and destruction processes. It is concluded that the relative abundances of CO may be considerably lower in some regions than previously believed. No evidence is found for variations in the C/O ratio over small scale lengths in Ori A. The degree of ionization of the Ori A molecular cloud may be significantly different from that of other molecular clouds.

Turner, B. E.↗
NASA NTRS1978

Variable fragmentation mass spectrometry using chemi-ionization

A description is given of experiments which provide a verification of three features of Penning ionization mass spectrometry. One of these features is related to the ability to simplify a molecular fragmentation pattern and to intensify the molecular ion peak. Another feature is concerned with the ability to identify uniquely geometric isomers which are indistinguishable using high-energy electron impact methods. The third feature involves the ability to identify components in a mixture, which cannot be discerned using electron impact or chemical ionization methods alone. The investigation shows that Penning ionization is an efficient soft ionization technique which can be used to simplify mass spectra of pure compounds as well as mixtures.

Laudenslager, J. B.↗