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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 181 records · Page 10
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NASA NTRS1978

Theoretical study of the thioformyl ion

The equilibrium structure of the thioformyl ion has been determined from an ab initio matrix Hartree-Fock calculation, and an estimated rotation constant has been derived. A rotation constant of 21.7 GHz is obtained for HCS(+); the corresponding constant for DCS(+) is 18.3 GHz. If the vibration-rotation interaction constants for HCS(+) are assumed to be the same as those for HCP, then the rotation constant is 21.6 GHz, while the vibration-rotation constants of DCP give a rotation constant of 18.3 GHz for DCS(+).

Wilson, S.↗
NASA NTRS1978

Photon-scattering cross sections of H2 and He measured with synchrotron radiation

Total (elastic + inelastic) differential photon-scattering cross sections have been measured for H2 gas and for He, using an X-ray beam. Absolute measured cross sections agree with theory within the probable errors. Relative cross sections (normalized to theory at large S) agree to better than 1% with theoretical values calculated from wave functions that include the effect of electron-electron Coulomb correlation, but the data deviate significantly from theoretical independent-particle (e.g., Hartree-Fock) results. The ratios of measured absolute He cross sections to those of H2, at any given S, also agree to better than 1% with theoretical He-to-H2 cross-section ratios computed from correlated wave functions. It appears that photon scattering constitutes a very promising tool for probing electron correlation in light atoms and molecules. The degree of polarization of the synchrotron radiation beam has been measured by rotating the scattering plane about the beam axis; results are compared with theory.

Ice, G. E.↗
NASA NTRS1978

Atomic electron correlation in nuclear electron capture

The effect of electron-electron Coulomb correlation on orbital-electron capture by the nucleus has been treated by the multiconfigurational Hartree-Fock approach. The theoretical Be-7 L/K capture ratio is found to be 0.086, and the Ar-37 M/L ratio, 0.102. Both ratios are smaller than the independent-particle predictions. Measurements exist for the Ar M/L ratio, and agreement between theory and experiment is excellent.

Chen, M. H.↗
NASA NTRS1978

A theoretical study of the electronic transition moment for the C2 Swan band system

Large-scale self-consistent-field plus configuration-interaction calculations have been performed for the a 3Pi u and d 3Pi g states of C2. The theoretical potential curves are in good agreement with those found by a Klein-Dunham analysis of measured molecular constants in terms of shape and excitation energy. The sum of the squares of the theoretical transition moments between the states at 2.44 bohr is 4.12 a.u. which agrees with the results of shock tube measurements. The variation in the sum of the squares of the theoretical moments with internuclear separation agrees with the values of Danylewych and Nicholls (1974). Based on the data for C2 and mother molecules, it is suggested that CI calculations using near Hartree-Fock quality Slater basis sets produce highly reliable transition moments.

Arnold, J. O.↗
NASA NTRS1978

Semirigorous bounds for the dipole moments and transition moments of the LiH molecule

Semirigorous error limits for the dipole moments and transition moments of LiH at R = 3.015 bohr are reported. Weinhold's formula for the upper and lower bounds to transition moments is extended to include transitions between states of the same symmetry, and Chong's (1976) semirigorous expression for the lower bound to the overlap between the approximate and the true wavefunctions is applied to the calculation. The semirigorous theory of Chong was also generalized in the sense that the zeroth-order wavefunction was allowed to contain many configuration state functions instead of just the Hartree-Fock or first natural configuration state function.

Langhoff, S. R.↗
NASA NTRS1978

Detection of the C4H radical toward IRC plus 10216

Four emission doublets in the millimeter-wave spectrum of IRC plus 10216 are identified as successive rotational transitions of the linear butadiynyl radical (C4H). The identifications are made on the basis of the agreement to within about 1 part in 1000 between the observed rotation constant of C4H and the value obtained from a Hartree-Fock calculation. A rough estimate of the amounts of C4H and C3N in the molecular envelope of IRC plus 10216 is given. The results indicate that C4H seems to be the more abundant species by about a factor of 4.

Guelin, M.↗
NASA NTRS1979

Atomic electron excitation probabilities during orbital electron capture by the nucleus

Approximate probabilities of electron excitation (shakeup/shakeoff) from various atomic states during nuclear ns electron capture have been calculated in the sudden approximation, using Hartree-Fock wave functions. Total excitation probabilities are much lower than during inner-shell ionization by photons or electrons, and ns states are more likely to be excited than np states. This latter result is borne out by K-alpha X-ray satellite spectra.

Crasemann, B.↗
NASA NTRS1979

An ab initio investigation of the structure, vibrational frequencies, and intensities of HO2 and HOCl

The infrared spectral intensities for HOCl and HO2 have been calculated using a new ab initio technique. Theoretical results for the geometries, vibrational frequencies, and the dipole moments of these species are also reported. All of the calculations were performed at the SCF level using near Hartree-Fock quality basis sets. The results for the molecular geometries and the vibrational frequencies are in good agreement with available experimental data. It is believed that the computed intensities are accurate to at least 50%. The results should be helpful in attempts to determine the stratospheric abundance of HOCl and HO2 by in situ infrared spectroscopic measurements.

Komornicki, A.↗
NASA NTRS1980

Two-photon excitation cross-section in light and intermediate atoms

The method of explicit summation over the intermediate states is used along with LS coupling to derive an expression for two-photon absorption cross section in light and intermediate atoms in terms of integrals over radial wave functions. Two selection rules, one exact and one approximate, are also derived. In evaluating the radial integrals, for low-lying levels, the Hartree-Fock wave functions, and for high-lying levels, hydrogenic wave functions obtained by the quantum defect method are used. A relationship between the cross section and the oscillator strengths is derived. Cross sections due to selected transitions in nitrogen, oxygen, and chlorine are given. The expression for the cross section is useful in calculating the two-photon absorption in light and intermediate atoms.

Omidvar, K.↗
NASA NTRS1980

Parity-violating electric-dipole transitions in helium

The paper examines parity-violating electric-dipole transitions in He in order to gain insight into the reliability of approximate calculations which are carried out for transitions in many-electron atoms. The contributions of the nearest-lying states are computed with a variety of wave functions, including very simple product wave functions, Hartree-Fock functions and Hylleraas-type wave functions with up to 84 parameters. It is found that values of the matrix elements of the parity-violating interaction can differ considerably from the values obtained from the good wave functions, even when these simple wave functions give accurate values for the matrix elements in question

Hiller, J.↗
NASA NTRS1980

Independent-particle models for light negative atomic ions

For the purposes of astrophysical, aeronomical, and laboratory application, a precise independent-particle model for electrons in negative atomic ions of the second and third period is discussed. The optimum-potential model (OPM) of Talman et al. (1979) is first used to generate numerical potentials for eight of these ions. Results for total energies and electron affinities are found to be very close to Hartree-Fock solutions. However, the OPM and HF electron affinities both depart significantly from experimental affinities. For this reason, two analytic potentials are developed whose inner energy levels are very close to the OPM and HF levels but whose last electron eigenvalues are adjusted precisely with the magnitudes of experimental affinities. These models are: (1) a four-parameter analytic characterization of the OPM potential and (2) a two-parameter potential model of the Green, Sellin, Zachor type. The system O(-) or e-O, which is important in upper atmospheric physics is examined in some detail.

Ganas, P. S.↗
NASA NTRS1980

Energy transfer in NH3-He collisions

The paper presents a new electron gas intermolecular NH3-He potential determined by the Hartree-Fock results of Davis, Boggs, and Mehrotra (1979) with semiempirical long-range induction and dispersion terms. The resulting potential agrees with beam scattering and pressure broadening measurements; it was also found that the quadrupole induced dipole interaction is not as effective as the short range anisotropy. It was concluded that discrepancies remain in the quantitative description of energy transfer in the NH3-He system; discrepancies result from improper consideration of the dependence of cross-sections on degenerate magnetic quantum levels in the experimental investigation.

Green, S.↗
NASA NTRS1981

Structure and screening in molecular and metallic hydrogen at high pressure

A variational wavefunction is used to express the (spin restricted) Hartree-Fock energy as reciprocal lattice sums for static lattice FCC monatomic hydrogen and diatomic Pa3 molecular hydrogen. In the monatomic phase the hydrogenic orbital range closely parallels the inverse Thomas-Fermi wavevector; the corresponding energy E has a minimum of -0.929 Ryd/electron at r sub s = 1.67. For the diatomic phase E(r sub s) is similar, but the constituent energies, screening, and bond length reflect a qualitative change in the nature of the solid at r sub s = 2.8. This change is interpreted in terms of a transition from protons as structural units (at high density) to weakly interacting models (at low density). Insensitivity of the total energy to a rapid fall in the bond length suggests association with the rotational transition where the rapid molecular orientations characteristic of high pressures disappear and the molecules rotate freely at low pressure.

Wood, D. M.↗
NASA NTRS1980

Two-photon excitation cross section in light and intermediate atoms in frozen-core LS-coupling approximation

Using the method of explicit summation over the intermediate states two-photon absorption cross sections in light and intermediate atoms based on the simplistic frozen-core approximation and LS coupling have been formulated. Formulas for the cross section in terms of integrals over radial wave functions are given. Two selection rules, one exact and one approximate, valid within the stated approximations are derived. The formulas are applied to two-photon absorptions in nitrogen, oxygen, and chlorine. In evaluating the radial integrals, for low-lying levels, the Hartree-Fock wave functions, and for high-lying levels, hydrogenic wave functions obtained by the quantum-defect method have been used. A relationship between the cross section and the oscillator strengths is derived.

Omidvar, K.↗
DOE OSTI2026

Continuum contribution to charged-current absorption of low-energy $ν_e$ on $^{40}$Ar

Accurate modeling of the absorption of tens-of-MeV $ν_e$ on $^{40}$Ar is needed to enable measurements of astrophysical neutrinos using large liquid argon time projection chamber (LArTPC) detectors, such as those planned for the Deep Underground Neutrino Experiment (DUNE). We revisit the MARLEY neutrino interaction model used in present estimates of DUNE sensitivity to supernova and solar neutrino signals. Multiple theoretical refinements are pursued, especially in the unbound continuum region of nuclear excitation energy. Inclusive charged-current neutrino-argon cross sections are calculated using a hybrid strategy. Nuclear transitions to unbound states are treated using a Hartree-Fock Continuum Random Phase Approximation (HF-CRPA) model, including forbidden contributions. Allowed transitions to low-lying discrete levels are also included using indirect measurements and approximate corrections for the momentum transfer dependence. Exclusive predictions are obtained by coupling these calculations with a statistical nuclear de-excitation model. The impact on observables of interest for DUNE and similar experiments is examined in terms of both total and differential cross sections. Our refined calculations predict a lower allowed portion of the cross section relative to the prior MARLEY model. At neutrino energies appreciably below 100 MeV, the inclusion of forbidden transitions does not fully compensate for the loss of allowed strength. For a representative neutrino burst from a galactic core-collapse supernova, our results suggest that MARLEY 1.2.0 overestimates the event yield in a DUNE-like detector by approximately 20%. However, because this overestimation is more severe at backwards angles, use of the charged-current $ν_e$-$^{40}$Ar reaction for supernova pointing may be more feasible than previously expected.

Gardiner, Steven [Fermilab]↗
DOE OSTI2026

Stochastic mean-field theory and applications to multinucleon transfer and kinetic energy dissipation processes in heavy-ion collisions

In this Review article, a brief description of the stochastic mean-field (SMF) theory for describing reaction dynamics in low-energy heavy-ion collisions at bombarding energies in the vicinity of the Coulomb barrier is presented. In these collisions, as a result of strong Pauli blocking, binary nucleon collisions do not have a significant effect on the dissipation and fluctuations. At low energies, the mean-field fluctuations, due to initial correlations, have a dominant effect on fluctuations of macroscopic variables. The SMF theory proposes the determination of an ensemble of single-particle density matrices by specifying random initial fluctuations according to a distribution law. Employing an ensemble of single-particle density matrices, not only the mean values but also the distribution functions of the one-body observables can be determined. If the di-nuclear structure is maintained in heavy-ion collisions, such as deep inelastic collisions and fast quasi-fission reactions, a much simpler description of the reaction mechanism can be derived in terms of several macroscopic variables such as mass and charge asymmetry, and relative linear and relative angular momentum. In this case, by geometric projection of the SMF equations, it is possible to derive the quantal Langevin equations for macroscopic variables. As an application of quantal transport description, an analysis of multinucleon transfers and kinetic energy dissipation and fluctuations is presented for selected quasi-fission reactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗