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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS1977

Total Born approximation cross sections for single electron loss by atoms and ions colliding with atoms

The first born approximation (FBA) is applied to the calculation of single electron loss cross sections for various ions and atoms containing from one to seven electrons. Screened hydrogenic wave functions were used for the states of the electron ejected from the projectile, and Hartree-Fock elastic and incoherent scattering factors were used to describe the target. The effect of the target atom on the scaling of projectile ionization cross sections with respect to the projectile nuclear charge was explored in the case of hydrogen-like ions. Scaling of the cross section with respect to the target nuclear charge for electron loss by Fe (+25) in collision with neutral atoms ranging from H to Fe is also examined. These results were compared to those of the binary encounter approximation and to the FBA for the case of ionization by completely stripped target ions.

Rule, D. W.↗
NASA NTRS1977

Atomic electron energies including relativistic effects and quantum electrodynamic corrections

Atomic electron energies have been calculated relativistically. Hartree-Fock-Slater wave functions served as zeroth-order eigenfunctions to compute the expectation of the total Hamiltonian. A first order correction to the local approximation was thus included. Quantum-electrodynamic corrections were made. For all orbitals in all atoms with 2 less than or equal to Z less than or equal to 106, the following quantities are listed: total energies, electron kinetic energies, electron-nucleus potential energies, electron-electron potential energies consisting of electrostatic and Breit interaction (magnetic and retardation) terms, and vacuum polarization energies. These results will serve for detailed comparison of calculations based on other approaches. The magnitude of quantum electrodynamic corrections is exhibited quantitatively for each state.

Aoyagi, M.↗
NASA NTRS1977

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 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 one percent 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 one percent 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.

Ice, G. E.↗
NASA NTRS1976

Molecular cluster theory for chemisorption of first row atoms on nickel /100/ surfaces

Self-consistent Hartree-Fock-Slater molecular cluster models for the chemisorption of first-row atoms on Ni(100) surfaces are presented. Energy levels and ground-state charge distributions are given for XNi5 clusters with the adatom X = H, C, N, O located in C4V symmetry at a fixed height of 2.0 au above the surface. The variation of properties with height was studied in detail for the case of oxygen. Theoretical results compare rather well with experimental photoelectron and energy-loss data. Local-densities-of-states diagrams are used to clarify the interaction between adsorbate levels and metal conduction bands.

Ellis, D. E.↗
NASA NTRS1977

Electron-impact excitation of carbon and silicon in the distorted-wave approximation

The 3P to 1D electron-impact excitation cross section within the ground configuration of both neutral carbon and silicon is calculated in the distorted-wave approximation of the two-state Hartree-Fock coupled equations. An essential element of the present treatment is that orthogonality to core orbitals is not assumed in deriving equations for the scattering orbitals. A local adiabatic polarization potential is also added to the distorted-wave equations. Both elements are necessary in getting good agreement with close-coupling results for carbon to low impacting energies. The agreement is sufficiently good that predictions for silicon should be accurate to within a factor of 2.

Pindzola, M. S.↗
NASA NTRS1977

Theoretical study of the butadiynyl and cyanoethynyl radicals - Support for the identification of C3N in IRC + 10216

Quantum-mechanical calculations, using the matrix Hartree-Fock model, have been performed for the butadiynyl and cyanoethynyl radicals. A rotation constant of 4753 MHz is calculated for C4H, while for C3N the value 4955 MHz is obtained. These may be compared with the rotation constant of 4947.5 MHz derived from the recently observed doublets in the millimeter-wave spectrum of IRC + 10216, suggesting the cyanoethynyl radical as the carrier species of these lines. The electric dipole moment and hyperfine coupling constants of both species are predicted.

Wilson, S.↗
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 NTRS1977

Total Born-approximation cross sections for single-electron loss by atoms and ions colliding with atoms

The first Born approximation (FBA) is applied to the calculation of single-electron-loss cross sections for various ions and atoms containing from one to seven electrons. Screened hydrogenic wave functions are used for the states of the electron ejected from the projectile, and Hartree-Fock elastic and incoherent scattering factors are used to describe the target. The effect of the target atom on the scaling of projectile ionization cross sections with respect to the projectile nuclear charge is explored in the case of hydrogenlike ions. Also examined is the scaling of the cross section with respect to the target nuclear charge for electron loss by Fe(25+) in collision with neutral atoms ranging from H to Fe. These results are compared with those of the binary-encounter approximation (BEA) and with the FBA for the case of ionization by completely stripped target ions. Electron-loss cross sections are also calculated for the ions O(i+) (i = 3-7) and N(i+) (i = 0-6) in collision with He targets in the energy range of approximately 0.1 to 100 MeV/nucleon. These results are found to be in excellent agreement with the available data near the peak of the ionization cross section.

Rule, D. W.↗
NASA NTRS1977

Rotational and vibrational transitions for Li + H2 collisions

Close coupling calculations for integral and differential cross sections have been carried out for Li + H2 collisions with an ab initio Hartree-Fock potential energy surface. Rotational, vibrational, and vib-rotational excitation cross sections are reported at 0.4336 eV, 0.7 eV, and 0.8673 eV in the center of mass system. For pure rotational excitations, which dominate the inelastic scattering, coupling with vibrational states is not very important. For vibrational transitions, the influence of large multiquantum rotational transitions is far less than that found for Li(+) + H2 collisions.

Choi, B. H.↗
NASA NTRS1978

Atomic electron correlation in nuclear electron capture

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

Chen, M. H.↗
NASA NTRS1978

Theoretical study of isocyanoacetylene and the isocyanoethynyl radical

Quantum mechanical calculations, using the matrix Hartree-Fock model, have been performed to obtain estimates of the rotation constants of the isocyanoacetylene molecule and the isocyanoethynyl radical which may be detectable in space. A rotation constant of 5076 MHz is calculated for HC2NC, while for the radical C2NC the value 5458 MHz is obtained.

Wilson, S.↗
NASA NTRS1978

Theoretical study of HSiO/+/ and HOSi/+/

Results are reported for quantum-mechanical studies of the ions HSiO(+) and HOSi(+). The equilibrium geometries, rotation constants, and relative stabilities of these ions are determined using the matrix Hartree-Fock model with a basis set of Slater exponential functions. Optimum bond lengths are calculated, and an empirical correction to the computed bond lengths is introduced. The isomer HOSi(+) is found to be more stable than HSiO(+). A frequency of 35.77 GHz is obtained for the J = 1-0 transition of HOSi(+) by assuming that the vibration-rotation interaction constants for this isomer are the same as those for HCP.

Wilson, S.↗
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.↗