Search NASA⌕ Search

SEARCH · Search NASA

Results for “Wave function”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
NASA NTRS1981

A hybrid method for improving MCSCF convergence

It has been found that the convergence problems for many ill conditioned single-configuration SCF calculations arise from mixing among only a small number of orbitals. This orbital set includes the highest closed, the partially filled, and (possibly) a few of the lowest virtual orbitals. The fact that convergence problems can be, in very large measure, linked to a small orbital set is used to design a hybrid MCSCF procedure in which these orbitals are treated using a second-order MCSCF method, while other mixings are treated with a lower-order method which avoids the time consuming integral transformation. Tests on BeO show that the hybrid method yields convergence even when the simple lower-order treatment diverges. The method is expected to facilitate determination of MCSCF wave functions for large basis problems and for the construction of potential energy surfaces.

Bauschlicher, C. W., Jr.↗
NASA NTRS1981

On the use of corresponding orbitals in the calculation of nonorthogonal transition moments

Full valence and first-order CI wave functions are invariant with respect to unitary transformations among the valence orbitals. We exploit this degree of freedom and show that by transforming the valence orbitals into a corresponding orbital basis, nonorthogonal transition moment calculations become an easily managed task. Sample full valence calculations on several states of O2(+) and OF are also presented.

Lengsfield, B. H., III↗
NASA NTRS1981

Ab initio calculation of the third-order susceptibility of H2

The third-order susceptibility of H2 has been calculated under coherent anti-Stokes Raman-scattering conditions, with use of wave functions specifically designed for accurate calculations of sum-rule properties. The theoretical values are in good agreement with experiment.

Huo, W. M.↗
NASA NTRS1981

Oscillator strengths and collision strengths for S v

Observations of the optical extreme-ultraviolet spectrum of the Jupiter planetary system during the Voyager space mission revealed bright emission lines of some sulfur ions. The spectra of the torus at the orbit of Io are likely to contain S V lines. The described investigation provides oscillator strengths and collision strengths for the first four UV lines. The collision strengths from the ground state to four other excited states are also obtained. Use is made of a two-state calculation which is checked for convergence for some transitions by employing a three-state or a four-state approximation. Target wave functions for S V are calculated so that the oscillator strengths calculated in dipole length and dipole velocity approximations agree within 5%.

Van Wyngaarden, W. L.↗
NASA NTRS1981

Theoretical electronic transition moments for the Ballik-Ramsay, Fox-Herzberg, and Swan systems of C2

Electronic transition moments and their variation with internuclear separation are calculated for the Ballik-Ramsay (b 3 Sigma g - a 3 Pi u), Fox-Herzberg (e 3 Pi g-a 3 Pi u) and Swan (d 3 Pi g-a 3 Pi u) band systems of C2, which appear in a variety of terrestrial and astrophysical sources. Electronic wave functions of the a 3 Pi u, b 2 Sigma g -, d 3 Pi g and e 3 Pi g states of C2 are obtained by means of a self-consistent field plus configuration interaction calculation using an atomic basis of 46 Slater-type orbitals, and theoretical potential energy curves and spectroscopic constants for the four electronic states were computed. The results obtained for both the potential energy curves and electronic transition moments are found to be in good agreement with experimental data.

Cooper, D. M.↗
NASA NTRS1981

Adaptation of the TH Epsilon Mu formalism for the analysis of the equivalence principle in the presence of the weak and electroweak interaction

The TH epsilon mu formalism, used in analyzing equivalence principle experiments of metric and nonmetric gravity theories, is adapted to the description of the electroweak interaction using the Weinberg-Salam unified SU(2) x U(1) model. The use of the TH epsilon mu formalism is thereby extended to the weak interactions, showing how the gravitational field affects W sub mu (+ or -1) and Z sub mu (0) boson propagation and the rates of interactions mediated by them. The possibility of a similar extension to the strong interactions via SU(5) grand unified theories is briefly discussed. Also, using the effects of the potentials on the baryon and lepton wave functions, the effects of gravity on transition mediated in high-A atoms which are electromagnetically forbidden. Three possible experiments to test the equivalence principle in the presence of the weak interactions, which are technologically feasible, are then briefly outline: (1) K-capture by the FE nucleus (counting the emitted X-ray); (2) forbidden absorption transitions in high-A atoms' vapor; and (3) counting the relative Beta-decay rates in a suitable alpha-beta decay chain, assuming the strong interactions obey the equivalence principle.

Fennelly, A. J.↗
NASA NTRS1982

Oscillator strengths and collision strengths for some ions of oxygen and sulphur

Collision strengths for electron impact excitation of the O II, O III, S II and S III for some transitions in the ultraviolet of the type ns(sup 2) np(sup q) yields ns np(sup q +1), ns(sup 2) np(sup q) yields ns(sup 2) np(sup q-1) (n+1)s and 3s2 3p(sup q) yields 352 3p(sup q -1) 3d are calculated in a close coupling approximation for an energy rate up to one million K. Configuration interaction target wave functions which give oscillator strengths accurate to 10% for O II and O III, and 20-30% for S II and S III, are used in the expansion. Accurate knowledge of the electron impact excitation cross sections is particularly significant for a proper interpretation of the combined ultraviolet observations of the Voyager UVS and IUE results on properties of the Io plasma torus.

Ho, Y. K.↗
NASA NTRS1981

Observations and models of inertial waves in the deep ocean

A study of the structure of the inertial peak in deep ocean kinetic energy is presented, based on records taken from Polymode arrays deployed in the western North Atlantic Ocean. Results are interpreted in terms of both local sources and turning point effects on internal waves generated at lower latitudes, and it is found that three classes of environment and their corresponding spectra emerge from peak height variations: (1) the 1500-m level near the Mid-Atlantic Ridge, with the greatest peak height of 18 dB; (2) the upper and deep ocean over rough topography and the deep ocean underneath the Gulf Stream, with the intermediate peak height of 11.5 dB; and (3) the deep ocean over smooth topography, with the lowest peak height of 7.5 dB. Using the globally valid wave functions obtained by Munk and Phillips (1968), frequency spectra near f are calculated numerically. The model is latitudinally dependent, with the frequency shift and bandwidth of the inertial peak decreasing with latitude.

Fu, L.-L.↗
NASA NTRS1981

Vibration-rotation intensities of SiO

Dipole moment matrix elements have been computed for a large number of transitions of astrophysical interest for the more abundant isotopes of SiO. The wave functions utilized were obtained from a direct solution of the Schroedinger equation with an accurate RKR potential. The dipole moment function, in the form of a Pade approximant, was chosen to reproduce the experimental measurements near equilibrium, to have the proper united and separated atom limits, and to have the correct long-range asymptotic dependence on internuclear separation. Because of the large number of transitions involved, and to facilitate applications, the squares of the dipole moment matrix elements were fitted by a least-squares procedure to polynomials in v and J. In addition, Einstein A coefficients are given for observed maser transitions and for selected vibrational bands. These latter are compared with previous calculations, and it is concluded that for the higher Delta v transitions, the present results represent a significant improvement.

Tipping, R. H.↗
NASA NTRS1983

Ground state energy of electrons in a static point-ion lattice

The ground state energy of a neutral collection of protons and electrons was investigated under the assumption that in the ground state configuration, static protons occupy the sites of a rigid Bravais lattice. The Wigner-Seitz method was used in conjunction with three postulated potentials: bare Coulomb, Thomas-Fermi screening, and screening by a uniform bare background charge. Within these approximations, the exact band-minimum energy and wave functions are derived. For each of the three potentials, the approximate minimum ground state energy per proton (relative to isolated electrons and protons) is, respectively, -1.078 Ry, -1.038 Ry, and -1.052 Ry. These three minima all fall at a density of about 0.60 gm/cu cm, which is thus an approximate lower bound on the density of metallic hydrogen at its transition pressure.

Styer, D. F.↗
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.↗