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At least 1,081 records · Page 60
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NASA NTRS1983

Quantum/classical mode evolution in free electron laser oscillators

The problem of oscillator evolution and mode competition in free electron lasers is studied. Relativistic quantum field theory is used to calculate electron wave functions, the angular distribution of spontaneous emission, and the transition rates for stimulated emission and absorption in each mode. The photon rate equation for the weakfield regime is presented. This rate equation is applied to oscillator evolution with a conventional undulator, a two-stage optical klystron, and a tapered undulator. The effects of noise are briefly discussed.

Bosco, P.↗
NASA NTRS1983

The low-lying 2-sigma-minus states of OH

The configuration-interaction method is used to determine the electronic wave functions of the two lowest 2-sigma-minus states of OH using four different atomic orbital basis sets. Potential energy curves, transition moments, oscillator strengths, and photodissociation cross sections are obtained. Electronic transition dipole moments connecting the excited 1 2-sigma-minus and 2(D)2-sigma-minus states with each other and with the ground chi-2-pi state are presented as functions of internuclear distance. The theoretical absorption oscillator strengths for the D-2-sigma-minus(v prime = 0) from chi-2-pi(v double prime = 0) transition are in good agreement with the empirical value derived from astronomical measurement. The photodissociation cross sections for absorption from the v prime = 0, 1, and 2 levels of the ground state into the continuum of the 1 2-sigma-minus state are calculated, and the interstellar and cometary photodissociation rates are derived.

Van Dishoeck, E. F.↗
NASA NTRS1983

Oscillator strengths and collision strengths for S II

Calculations are presented of the collision strengths for electron impact excitation of S II from the ground 3s(2)3p(3)(4)S0 state to excited states 3s3p(4)(4)p, 3s(2(3p(2)4s(4)P, and 3s(2)3p(2)3d(4)P. The collision strengths are calculated in a close-coupling approximate ion for the energy range up to 10 to the 6th K. In addition, oscillator strengths are given for these transitions, as well as for some UV lines which have lower states 3s(2)3p(3)(2)D(O) and 3s(2)3p(3)(2)P(0). The calculation of the collision strengths involves the use of configuration interaction target wave functions which give oscillator strengths accurate to 30 percent in most cases.

Ho, Y. K.↗
NASA NTRS1983

Radiationless transitions to atomic M 1,2,3 shells - Results of relativistic theory

Radiationless transitions filling vacancies in atomic M1, M2, and M3 subshells have been calculated relativistically with Dirac-Hartree-Slater wave functions for ten elements with atomic numbers 67-95. Results are compared with those of nonrelativistic calculations and experiment. Relativistic effects are found to be significant. Limitations of an independent-particle model for the calculation of Coster-Kronig rates are noted.

Chen, M. H.↗
NASA NTRS1983

Ordered pairing in liquid metallic hydrogen

We study two possible types of pairing involving the protons of a proposed low-temperature liquid phase metallic hydrogen. Electron-proton pairing, which can result in an insulating phase, is investigated by using an approximate solution of an Eliashberg-type equation for the anomalous self-energy. A very low estimate of the transition temperature is obtained by including proton correlations in the effective interaction. For proton-proton pairing, we derive a new proton pair potential based on the Abrikosov wave function. This potential includes the electron-proton interaction to all orders and has a much larger well depth than is obtained with linear screening methods. This suggests the possibility of either a superfluid paired phase analogous to that in He-3, or alternatively a phase with true molecular pairing.

Carlsson, A. E.↗
NASA NTRS1983

New calculation of the properties of the positronium ion

The positronium negative ion Ps(-), the system composed of two electrons and a positron, has been reinvestigated theoretically. Using a Hylleraas wave function with two nonlinear parameters and more than 200 linear terms, excellent values of binding energy and annihilation lifetime of the particle-stable 1Se ground state have been obtained. In addition, the question of stability of the 3Pe state discussed by Mills has been examined and it is agreed with his conclusion that the state is probably not stable against breakup into Ps(n = 2) + e(-). Improved limits on the critical 'positron' mass for binding the 3Pe state have also been obtained.

Bhatia, A. K.↗
NASA NTRS1984

Optical stark effect in the 2-photon spectrum of NO

A large optical Stark effect has been observed in the two-photon spectrum X(2)Pi yields A(2)Sigma(+)_ in NO. It is explained as a near-resonant process in which the upper state of the two-photon transition is perturbed by interactions with higher-lying electronic states coupled by the laser field. A theoretical analysis is presented along with coupling parameters determined from ab initio wave functions. The synthetic spectrum reproduces the major experimental features.

Huo, W. M.↗
NASA NTRS1984

A new analysis of charge transfer and polarization for ligand-metal bonding - Model studies of Al4CO and Al4NH3

The nature of the bonding of CO and NH3 ligands to Al is analyzed, and the intra-unit charge polarization and inter-unit donation for the interaction of ligands with metals are studied. The consequences of metal-to-ligand and ligand-to-metal charge transfer are separately considered by performing a constrained space orbital variation (CSOV) with the electrons of the metal member of the complex in the field of frozen ligand. The electrons of the metal atoms are then frozen in the relaxed distribution given by the CSOV SCF wave function and the ligand electrons are allowed to relax. Quantitative measures of the importance of inter-unit charge transfers and intra-unit polarization are obtained using results of SCF studies of Al4CO and Al4NH3 clusters chosen to simulate the adsorption of the ligands at an on-top side of the Al(111) surface. The electrostatic attraction of the effective dipole moments of the metal and ligand units makes an important contribution to the bond.

Bagus, P. S.↗
NASA NTRS1984

Hydrogen atom abstraction from aldehydes - OH + H2CO and O + H2CO

The essential features of the potential energy surfaces governing hydrogen abstraction from formaldehyde by oxygen atom and hydroxyl radical have been characterized with ab inito multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) wave functions. The results are consistent with a very small activation energy for the OH + H2CO reaction, and an activation energy of a few kcal/mol for the O + H2CO reaction. In the transition state structure of both systems, the attacking oxygen atom is nearly collinear with the attacked CH bond.

Dupuis, M.↗
NASA NTRS1984

Oscillator strengths and collision strengths for S III

The present calculation, in a close-coupled approximation for the energy range up to 1,000,000 K, yields collision strengths for the electron impact excitation of S III from the ground 3p2 3P state to the excited states 3s3p3 3D0, 3P0, 3S0, 3d 3D0, 3P0, and 4s 3P0. Also obtained are those transitions' oscillator strengths, and strengths for others involving 3p2 1D and 1S. Configuration-interaction target wave functions yielding oscillator strengths that are accurate to 20 percent are used in collision strength calculations.

Ho, Y. K.↗
NASA NTRS1983

Oscillator strengths for OII ions

Oscillator strengths between various doublet states of OII ions are calculated in which extensive multi-configuration wave functions are used. The lower levels for the transitions are of the 2p(3) D(2)o and 2p(3) 2po states, and the upper levels are 2p(4), 3s, and 3d states. The results, which are estimated to have errors of less than 10% for individual transitions, agree quite well with the beam foil experiments, as well as with the calculations by use of the non-closed shell many electron theory (NCMET). The agreement with the rocket measurements is also good except for the 538/581 A pair, in which the 538 A line is believed to be blend with the other stronger quartet line. However, a comparison with the recent branching ratio measurement indicates that discrepances between the present calculation and th experiment do exist for certain transistions.

Ho, Y. K.↗
NASA NTRS1984

Basis set limit geometries for ammonia at the SCF and MP2 levels of theory

The controversy over the Hartree-Fock bond angle of NH3 is resolved and the convergence of the geometry for the molecule as the basis set is systematically improved with both SCF and correlated MP2 wave functions. The results of the geometrical optimizations, carried out in four stages with a series of uncontracted bases sets, are shown. The obtained structure for NH3 supports the results of Radom and Rodwell (1980) that the Hartree-Fock limit angle is significantly greater than was previously believed.

Defrees, D. J.↗
NASA NTRS1984

Variational calculations of muonic-molecule energy levels

The best variational energies obtained to date of the bound states of muonic molecules containing nucleons of unit charge or isotopes of hydrogen are reported. Hylleraas wave functions are used to describe the three-particle systems, and the convergence of the energies is carefully studied; as many as 440 terms have been included in some cases. These results are compared with the best previous values.

Bhatia, A. K.↗
NASA NTRS1984

Covalent bonding effect on the mean excitation energy of H2 with the local plasma model

Chemical bonding is taken into account explicitly in the determination of the mean excitation energy (I) for stopping power of H2 with the local plasma approximation by employing molecular electronic wave functions for H2 for the first time. This procedure leads to a new value for IH2 that is higher than all accepted experimental and theoretical values.

Kamaratos, E.↗
NASA NTRS1984

A proposal for the proper use of pseudopotentials in molecular orbital cluster model studies of chemisorption

The interaction of CO with Cu5, Ni5, and Al4 are treated as model systems for molecular adsorption on metal surfaces. The effect of the use of pseudopotentials for the metal atoms is studied by considering three types of clusters. In the first case, all of the metal electrons are explicitly included in the wave function; an all electron (AE) treatment. In the second case, the metal atom which directly interacts with the CO is described by AE but the remaining metal atoms include a pseudopotential for their core electrons. Finally, in the third case, all of the metal atoms in the cluster have a pseudopotential treatment for the core electrons. The AE cluster results are taken as reference values for the two pseudopotential treatments. The mixed cluster results are in excellent agreement with those of the all AE clusters; however, the results for the all pseudopotential cluster of Ni5CO or of Cu5CO are qualitatively different. The pseudopotential treatment for all of the metal atoms often leads to results that contain serious errors and it is not a reliable approach.

Bagus, P. S.↗
NASA NTRS1985

Origin of the difference of the coverage-dependent vibrational shift for S on Ni(100) and O on Ni(100)

The p(2 x 2) and c(2 x 2) coverages of S on Ni(100) are studied with a cluster model. Consistent with a recent lattice-dynamics study, the chemical contribution (rigid Ni lattice) to the coverage-dependent shift of the S vibrational energy is of opposite sign to that for O. Analysis of the cluster wave functions suggests that S becomes less negatively charged with coverage, while O becomes more ionic; however, this effect is small.

Bauschlicher, C. W., Jr.↗
NASA NTRS1985

Recombination-cascade X-ray spectra of highly charged helium-like ions

It is shown that the relative intensity distribution among the X-ray spectral lines of helium-like ions from the n = 2 states produced through recombination processes such as radiative and charge transfer recombination may be given by considering in detail the radiative cascades following recombination. Model calculations are presented with predicted line ratios for Ar XVII and Fe XXV in recombination-dominated noncoronal plasmas. In particular, compared to coronal intensities, the singlet resonance line (w) should be much weaker relative to the triplet intercombination (x, y) and forbidden (z) lines, yielding large values for the ratio G = (x + y + z)/w. Accurate configuration interaction type wave functions are employed to calculate the eigenenergies, transition probabilities, and cascade coefficients. Certain relevant tokamak and astrophysical observations are discussed.

Pradhan, A. K.↗
NASA NTRS1985

Hydrogen-like atoms on the surface of neutron stars - Intense magnetic field effects

It is known that very strong (greater than 1-TG) magnetic fields exist on the surface of some neutron stars. The properties of atoms in fields of this nature are considerably different from those of atoms in field-free regions. Because of the mixing of spherical and cylindrical symmetries, the analytical solution to the problem of a hydrogen atom in a uniform magnetic field is impossible to obtain. In this work, a variational wave function is used to describe the properties of hydrogen like atoms in intense magnetic fields including first-order relativistic effects. Special attention is given to the transition matrix elements for the 2p(0) - 1s(0) transition in Fe XXVI.

Williams, A. C.↗